{ "cells": [ { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "import pandas as pd\n", "import numpy as np\n", "import matplotlib.pyplot as plt\n", "%matplotlib inline" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "df_seq = pd.read_csv('../../../../../scratch/kh2383/BIN/BIN_data/chembl_seq.txt', header=None)" ] }, { "cell_type": "code", "execution_count": 50, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "1870461" ] }, "execution_count": 50, "metadata": {}, "output_type": "execute_result" } ], "source": [ "len(df_seq)" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "'Cc1cc(cn1C)c2csc(N=C(N)N)n2'" ] }, "execution_count": 3, "metadata": {}, "output_type": "execute_result" } ], "source": [ "df_seq[0].values[0]" ] }, { "cell_type": "code", "execution_count": 25, "metadata": {}, "outputs": [], "source": [ "freq_codes = []" ] }, { "cell_type": "code", "execution_count": 26, "metadata": {}, "outputs": [], "source": [ "import os\n", "import sys\n", "import inspect\n", "import codecs\n", "import re\n", "import copy\n", "import argparse\n", "import warnings\n", "from collections import defaultdict, Counter\n", "\n", "def get_vocabulary(fobj, is_dict=False):\n", " \"\"\"Read text and return dictionary that encodes vocabulary\n", " vocab = Counter()\n", " for i, line in enumerate(fobj):\n", " if is_dict:\n", " try:\n", " word, count = line.strip('\\r\\n ').split(' ')\n", " except:\n", " print('Failed reading vocabulary file at line {0}: {1}'.format(i, line))\n", " sys.exit(1)\n", " vocab[word] += int(count)\n", " else:\n", " for word in line.strip('\\r\\n ').split(' '):\n", " if word:\n", " vocab[word] += 1\n", " \"\"\"\n", " \n", " vocab = Counter()\n", " for word in fobj:\n", " vocab[word] += 1\n", " return vocab\n", "\n", "def update_pair_statistics(pair, changed, stats, indices):\n", " \"\"\"Minimally update the indices and frequency of symbol pairs\n", " if we merge a pair of symbols, only pairs that overlap with occurrences\n", " of this pair are affected, and need to be updated.\n", " \"\"\"\n", " stats[pair] = 0\n", " indices[pair] = defaultdict(int)\n", " first, second = pair\n", " new_pair = first+second\n", " for j, word, old_word, freq in changed:\n", "\n", " # find all instances of pair, and update frequency/indices around it\n", " i = 0\n", " while True:\n", " # find first symbol\n", " try:\n", " i = old_word.index(first, i)\n", " except ValueError:\n", " break\n", " # if first symbol is followed by second symbol, we've found an occurrence of pair (old_word[i:i+2])\n", " if i < len(old_word)-1 and old_word[i+1] == second:\n", " # assuming a symbol sequence \"A B C\", if \"B C\" is merged, reduce the frequency of \"A B\"\n", " if i:\n", " prev = old_word[i-1:i+1]\n", " stats[prev] -= freq\n", " indices[prev][j] -= 1\n", " if i < len(old_word)-2:\n", " # assuming a symbol sequence \"A B C B\", if \"B C\" is merged, reduce the frequency of \"C B\".\n", " # however, skip this if the sequence is A B C B C, because the frequency of \"C B\" will be reduced by the previous code block\n", " if old_word[i+2] != first or i >= len(old_word)-3 or old_word[i+3] != second:\n", " nex = old_word[i+1:i+3]\n", " stats[nex] -= freq\n", " indices[nex][j] -= 1\n", " i += 2\n", " else:\n", " i += 1\n", "\n", " i = 0\n", " while True:\n", " try:\n", " # find new pair\n", " i = word.index(new_pair, i)\n", " except ValueError:\n", " break\n", " # assuming a symbol sequence \"A BC D\", if \"B C\" is merged, increase the frequency of \"A BC\"\n", " if i:\n", " prev = word[i-1:i+1]\n", " stats[prev] += freq\n", " indices[prev][j] += 1\n", " # assuming a symbol sequence \"A BC B\", if \"B C\" is merged, increase the frequency of \"BC B\"\n", " # however, if the sequence is A BC BC, skip this step because the count of \"BC BC\" will be incremented by the previous code block\n", " if i < len(word)-1 and word[i+1] != new_pair:\n", " nex = word[i:i+2]\n", " stats[nex] += freq\n", " indices[nex][j] += 1\n", " i += 1\n", "\n", "\n", "def get_pair_statistics(vocab):\n", " \"\"\"Count frequency of all symbol pairs, and create index\"\"\"\n", "\n", " # data structure of pair frequencies\n", " stats = defaultdict(int)\n", "\n", " #index from pairs to words\n", " indices = defaultdict(lambda: defaultdict(int))\n", "\n", " for i, (word, freq) in enumerate(vocab):\n", " prev_char = word[0]\n", " for char in word[1:]:\n", " stats[prev_char, char] += freq\n", " indices[prev_char, char][i] += 1\n", " prev_char = char\n", "\n", " return stats, indices\n", "\n", "\n", "def replace_pair(pair, vocab, indices):\n", " \"\"\"Replace all occurrences of a symbol pair ('A', 'B') with a new symbol 'AB'\"\"\"\n", " first, second = pair\n", " pair_str = ''.join(pair)\n", " pair_str = pair_str.replace('\\\\','\\\\\\\\')\n", " changes = []\n", " pattern = re.compile(r'(?');\n", " # version numbering allows bckward compatibility\n", " outfile.write('#version: 0.2\\n')\n", "\n", " vocab = get_vocabulary(infile, is_dict)\n", " vocab = dict([(tuple(x[:-1])+(x[-1]+'',) ,y) for (x,y) in vocab.items()])\n", " sorted_vocab = sorted(vocab.items(), key=lambda x: x[1], reverse=True)\n", "\n", " stats, indices = get_pair_statistics(sorted_vocab)\n", " big_stats = copy.deepcopy(stats)\n", "\n", " if total_symbols:\n", " uniq_char_internal = set()\n", " uniq_char_final = set()\n", " for word in vocab:\n", " for char in word[:-1]:\n", " uniq_char_internal.add(char)\n", " uniq_char_final.add(word[-1])\n", " sys.stderr.write('Number of word-internal characters: {0}\\n'.format(len(uniq_char_internal)))\n", " sys.stderr.write('Number of word-final characters: {0}\\n'.format(len(uniq_char_final)))\n", " sys.stderr.write('Reducing number of merge operations by {0}\\n'.format(len(uniq_char_internal) + len(uniq_char_final)))\n", " num_symbols -= len(uniq_char_internal) + len(uniq_char_final)\n", " for i in uniq_char_internal:\n", " vocab_index2units2freq[i] = 0\n", "\n", " # threshold is inspired by Zipfian assumption, but should only affect speed\n", " threshold = max(stats.values()) / 10\n", " for i in range(num_symbols):\n", " if stats:\n", " most_frequent = max(stats, key=lambda x: (stats[x], x))\n", "\n", " # we probably missed the best pair because of pruning; go back to full statistics\n", " if not stats or (i and stats[most_frequent] < threshold):\n", " prune_stats(stats, big_stats, threshold)\n", " stats = copy.deepcopy(big_stats)\n", " most_frequent = max(stats, key=lambda x: (stats[x], x))\n", " # threshold is inspired by Zipfian assumption, but should only affect speed\n", " threshold = stats[most_frequent] * i/(i+10000.0)\n", " prune_stats(stats, big_stats, threshold)\n", "\n", " if stats[most_frequent] < min_frequency:\n", " sys.stderr.write('no pair has frequency >= {0}. Stopping\\n'.format(min_frequency))\n", " break\n", " \n", " #essential\n", " s1 = most_frequent[0].replace('','')\n", " s2 = most_frequent[1].replace('','')\n", " \n", " vocab_index2units2freq[s1+s2] = stats[most_frequent]\n", " \n", " if verbose:\n", " sys.stderr.write('pair {0}: {1} {2} -> {1}{2} (frequency {3})\\n'.format(i, most_frequent[0], most_frequent[1], stats[most_frequent]))\n", " outfile.write('{0} {1}\\n'.format(*most_frequent))\n", " freq_codes.append(most_frequent)\n", " changes = replace_pair(most_frequent, sorted_vocab, indices)\n", " update_pair_statistics(most_frequent, changes, stats, indices)\n", " stats[most_frequent] = 0\n", " if not i % 100:\n", " prune_stats(stats, big_stats, threshold)" ] }, { "cell_type": "code", "execution_count": 28, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "Number of word-internal characters: 59\n", "Number of word-final characters: 20\n", "Reducing number of merge operations by 79\n", "pair 0: c c -> cc (frequency 10073898)\n", "pair 1: C C -> CC (frequency 5169755)\n", "pair 2: O ) -> O) (frequency 4100218)\n", "pair 3: ( = -> (= (frequency 3446289)\n", "pair 4: (= O) -> (=O) (frequency 3146255)\n", "pair 5: cc c -> ccc (frequency 2546300)\n", "pair 6: ( C -> (C (frequency 2451909)\n", "pair 7: C (=O) -> C(=O) (frequency 2105699)\n", "pair 8: [ C -> [C (frequency 1976339)\n", "pair 9: [C @ -> [C@ (frequency 1970269)\n", "pair 10: H ] -> H] (frequency 1931599)\n", "pair 11: c 1 -> c1 (frequency 1553909)\n", "pair 12: ) c -> )c (frequency 1385253)\n", "pair 13: (C ) -> (C) (frequency 1096944)\n", "pair 14: c 2 -> c2 (frequency 1077315)\n", "pair 15: cc ccc -> ccccc (frequency 973612)\n", "pair 16: [C@ @ -> [C@@ (frequency 962492)\n", "pair 17: [C@ H] -> [C@H] (frequency 889422)\n", "pair 18: c 3 -> c3 (frequency 874936)\n", "pair 19: [C@@ H] -> [C@@H] (frequency 849974)\n", "pair 20: ccc ( -> ccc( (frequency 829278)\n", "pair 21: ( CC -> (CC (frequency 726531)\n", "pair 22: N C(=O) -> NC(=O) (frequency 689944)\n", "pair 23: cc ( -> cc( (frequency 575416)\n", "pair 24: C(=O) N -> C(=O)N (frequency 572651)\n", "pair 25: c ( -> c( (frequency 551321)\n", "pair 26: = C -> =C (frequency 545781)\n", "pair 27: ) C -> )C (frequency 526180)\n", "pair 28: CC CC -> CCCC (frequency 516139)\n", "pair 29: ) cc -> )cc (frequency 502890)\n", "pair 30: O C -> OC (frequency 496416)\n", "pair 31: c 4 -> c4 (frequency 482714)\n", "pair 32: C N -> CN (frequency 427734)\n", "pair 33: C O -> CO (frequency 417754)\n", "pair 34: F ) -> F) (frequency 386073)\n", "pair 35: CC N -> CCN (frequency 358711)\n", "pair 36: c1 ccc( -> c1ccc( (frequency 336200)\n", "pair 37: ( O) -> (O) (frequency 321231)\n", "pair 38: ( F) -> (F) (frequency 316310)\n", "pair 39: )c 3 -> )c3 (frequency 306298)\n", "pair 40: 2 ) -> 2) (frequency 302502)\n", "pair 41: (=O) N -> (=O)N (frequency 291069)\n", "pair 42: c n -> cn (frequency 289545)\n", "pair 43: )c 2 -> )c2 (frequency 287091)\n", "pair 44: CC C -> CCC (frequency 278208)\n", "pair 45: (C l -> (Cl (frequency 271210)\n", "pair 46: \\ C -> \\C (frequency 267182)\n", "pair 47: 1 ) -> 1) (frequency 258343)\n", "pair 48: (C) C -> (C)C (frequency 256395)\n", "pair 49: S (=O) -> S(=O) (frequency 252489)\n", "pair 50: 3 ) -> 3) (frequency 240189)\n", "pair 51: N ) -> N) (frequency 225670)\n", "pair 52: )c 4 -> )c4 (frequency 220867)\n", "pair 53: [ n -> [n (frequency 218674)\n", "pair 54: c1 cc -> c1cc (frequency 208444)\n", "pair 55: c3 ccccc -> c3ccccc (frequency 203143)\n", "pair 56: O C(=O) -> OC(=O) (frequency 200281)\n", "pair 57: n c( -> nc( (frequency 199925)\n", "pair 58: N C -> NC (frequency 186348)\n", "pair 59: [n H] -> [nH] (frequency 186289)\n", "pair 60: O CC -> OCC (frequency 186114)\n", "pair 61: c 5 -> c5 (frequency 183770)\n", "pair 62: S(=O) (=O) -> S(=O)(=O) (frequency 172751)\n", "pair 63: 2 C -> 2C (frequency 171227)\n", "pair 64: cc 1 -> cc1 (frequency 170807)\n", "pair 65: = O) -> =O) (frequency 166860)\n", "pair 66: ccc( cc -> ccc(cc (frequency 164961)\n", "pair 67: c2 ccccc -> c2ccccc (frequency 164808)\n", "pair 68: c1 ccc -> c1ccc (frequency 159724)\n", "pair 69: + ] -> +] (frequency 156091)\n", "pair 70: )c ( -> )c( (frequency 155434)\n", "pair 71: CCN (CC -> CCN(CC (frequency 151998)\n", "pair 72: n n -> nn (frequency 151888)\n", "pair 73: [C@H] ( -> [C@H]( (frequency 147196)\n", "pair 74: [C@H] (C -> [C@H](C (frequency 146487)\n", "pair 75: (F) (F) -> (F)(F) (frequency 145991)\n", "pair 76: 1 C -> 1C (frequency 144287)\n", "pair 77: 2 )c3 -> 2)c3 (frequency 144010)\n", "pair 78: ccccc 4 -> ccccc4 (frequency 143415)\n", "pair 79: ) C(=O)N -> )C(=O)N (frequency 136672)\n", "pair 80: [C@@H] ( -> [C@@H]( (frequency 136148)\n", "pair 81: C l -> Cl (frequency 135388)\n", "pair 82: cc cc -> cccc (frequency 135332)\n", "pair 83: \\C =C -> \\C=C (frequency 131624)\n", "pair 84: c1 ccccc -> c1ccccc (frequency 127661)\n", "pair 85: [C@@H] (C -> [C@@H](C (frequency 124595)\n", "pair 86: NC(=O) C -> NC(=O)C (frequency 122883)\n", "pair 87: CC (C) -> CC(C) (frequency 120489)\n", "pair 88: [C@ ] -> [C@] (frequency 118355)\n", "pair 89: [ N -> [N (frequency 118018)\n", "pair 90: ) C(=O) -> )C(=O) (frequency 117203)\n", "pair 91: (= C -> (=C (frequency 115589)\n", "pair 92: (Cl )cc -> (Cl)cc (frequency 114373)\n", "pair 93: 3 C -> 3C (frequency 113972)\n", "pair 94: [ O -> [O (frequency 113490)\n", "pair 95: [O - -> [O- (frequency 112893)\n", "pair 96: [C@@ ] -> [C@@] (frequency 112518)\n", "pair 97: [C@H] (CC -> [C@H](CC (frequency 111498)\n", "pair 98: =C ( -> =C( (frequency 110231)\n", "pair 99: 2 CC -> 2CC (frequency 110120)\n", "pair 100: 3 )c4 -> 3)c4 (frequency 109073)\n", "pair 101: cc cc( -> cccc( (frequency 106565)\n", "pair 102: F )cc -> F)cc (frequency 103981)\n", "pair 103: c1 cc( -> c1cc( (frequency 103420)\n", "pair 104: 1 CC -> 1CC (frequency 102151)\n", "pair 105: [C@@H] (CC -> [C@@H](CC (frequency 101201)\n", "pair 106: c2 ccc -> c2ccc (frequency 100308)\n", "pair 107: [N +] -> [N+] (frequency 99418)\n", "pair 108: CCCC C -> CCCCC (frequency 97694)\n", "pair 109: n 1 -> n1 (frequency 96289)\n", "pair 110: 3 CC -> 3CC (frequency 95296)\n", "pair 111: )c 5 -> )c5 (frequency 94543)\n", "pair 112: n 2 -> n2 (frequency 94337)\n", "pair 113: C(=O) C -> C(=O)C (frequency 92347)\n", "pair 114: c1ccc( cc1 -> c1ccc(cc1 (frequency 92326)\n", "pair 115: c (C -> c(C (frequency 92055)\n", "pair 116: c4 ccccc4 -> c4ccccc4 (frequency 91794)\n", "pair 117: B r -> Br (frequency 90388)\n", "pair 118: )cc 1 -> )cc1 (frequency 89915)\n", "pair 119: c2 ccc( -> c2ccc( (frequency 89679)\n", "pair 120: [C@H] (O) -> [C@H](O) (frequency 86603)\n", "pair 121: = O -> =O (frequency 85944)\n", "pair 122: c3 ccc -> c3ccc (frequency 85518)\n", "pair 123: OC(=O) C -> OC(=O)C (frequency 84798)\n", "pair 124: ) N -> )N (frequency 84610)\n", "pair 125: CC (=O)N -> CC(=O)N (frequency 84580)\n", "pair 126: cc 1) -> cc1) (frequency 83914)\n", "pair 127: [C@@H] (O) -> [C@@H](O) (frequency 83338)\n", "pair 128: n c2 -> nc2 (frequency 82294)\n", "pair 129: \\C=C \\ -> \\C=C\\ (frequency 82059)\n", "pair 130: = N -> =N (frequency 80503)\n", "pair 131: [O- ] -> [O-] (frequency 79224)\n", "pair 132: n cc -> ncc (frequency 79101)\n", "pair 133: CC 1 -> CC1 (frequency 78265)\n", "pair 134: [N+] (=O) -> [N+](=O) (frequency 77909)\n", "pair 135: c3 ccc( -> c3ccc( (frequency 76622)\n", "pair 136: S(=O) (=O)N -> S(=O)(=O)N (frequency 75654)\n", "pair 137: CC (=O) -> CC(=O) (frequency 75636)\n", "pair 138: [C@H] 1 -> [C@H]1 (frequency 75514)\n", "pair 139: c3ccccc 3 -> c3ccccc3 (frequency 74730)\n", "pair 140: N (C -> N(C (frequency 73677)\n", "pair 141: c1ccc( cc1) -> c1ccc(cc1) (frequency 73479)\n", "pair 142: c1ccccc 1 -> c1ccccc1 (frequency 73172)\n", "pair 143: [C@@H] 1 -> [C@@H]1 (frequency 73040)\n", "pair 144: c1cc cc( -> c1cccc( (frequency 72968)\n", "pair 145: )C (F)(F) -> )C(F)(F) (frequency 72925)\n", "pair 146: c1ccc 2 -> c1ccc2 (frequency 71900)\n", "pair 147: NC(=O) [C@H](CC -> NC(=O)[C@H](CC (frequency 70160)\n", "pair 148: N 2 -> N2 (frequency 70073)\n", "pair 149: )c 1 -> )c1 (frequency 69609)\n", "pair 150: 4 ) -> 4) (frequency 69447)\n", "pair 151: n cn -> ncn (frequency 67171)\n", "pair 152: 4 CC -> 4CC (frequency 66672)\n", "pair 153: n c3 -> nc3 (frequency 64191)\n", "pair 154: c (C) -> c(C) (frequency 61949)\n", "pair 155: c 6 -> c6 (frequency 61639)\n", "pair 156: C(=O)N C -> C(=O)NC (frequency 60845)\n", "pair 157: (C) CC -> (C)CC (frequency 60733)\n", "pair 158: ccccc 5 -> ccccc5 (frequency 60050)\n", "pair 159: C c1 -> Cc1 (frequency 59561)\n", "pair 160: )C 2 -> )C2 (frequency 59192)\n", "pair 161: 1 )c2 -> 1)c2 (frequency 59178)\n", "pair 162: N =C -> N=C (frequency 58781)\n", "pair 163: S C -> SC (frequency 58610)\n", "pair 164: CN 1 -> CN1 (frequency 58601)\n", "pair 165: c2ccccc 2 -> c2ccccc2 (frequency 57207)\n", "pair 166: O) cc -> O)cc (frequency 57160)\n", "pair 167: ccccc 3 -> ccccc3 (frequency 55895)\n", "pair 168: [C@H] (C) -> [C@H](C) (frequency 55868)\n", "pair 169: c [nH] -> c[nH] (frequency 55788)\n", "pair 170: (= N -> (=N (frequency 55690)\n", "pair 171: CCCC CCCC -> CCCCCCCC (frequency 55530)\n", "pair 172: n 3 -> n3 (frequency 55052)\n", "pair 173: 4 C -> 4C (frequency 54417)\n", "pair 174: [C@H] 2 -> [C@H]2 (frequency 54382)\n", "pair 175: CN (C -> CN(C (frequency 54264)\n", "pair 176: ccc 1 -> ccc1 (frequency 54046)\n", "pair 177: (= N) -> (=N) (frequency 53949)\n", "pair 178: (C)C ) -> (C)C) (frequency 53319)\n", "pair 179: OC ) -> OC) (frequency 53049)\n", "pair 180: c2 ccc(cc -> c2ccc(cc (frequency 52923)\n", "pair 181: CC O -> CCO (frequency 52553)\n", "pair 182: [C@@H] (C) -> [C@@H](C) (frequency 51599)\n", "pair 183: NC(=O) [C@H](C -> NC(=O)[C@H](C (frequency 51206)\n", "pair 184: cc (C -> cc(C (frequency 51006)\n", "pair 185: % 1 -> %1 (frequency 50874)\n", "pair 186: 1 =O) -> 1=O) (frequency 50487)\n", "pair 187: cc 2 -> cc2 (frequency 50470)\n", "pair 188: c1ccc (C -> c1ccc(C (frequency 50469)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 189: =C (C -> =C(C (frequency 49720)\n", "pair 190: NC(=O) N -> NC(=O)N (frequency 49568)\n", "pair 191: C(=O) O) -> C(=O)O) (frequency 48614)\n", "pair 192: (Cl ) -> (Cl) (frequency 48527)\n", "pair 193: ccc 3 -> ccc3 (frequency 48514)\n", "pair 194: (Cl )c -> (Cl)c (frequency 48318)\n", "pair 195: Cl . -> Cl. (frequency 48119)\n", "pair 196: c2 cc( -> c2cc( (frequency 47615)\n", "pair 197: c 1 -> c1 (frequency 47598)\n", "pair 198: (C) (C) -> (C)(C) (frequency 47214)\n", "pair 199: \\C (=C -> \\C(=C (frequency 46863)\n", "pair 200: 2 )C -> 2)C (frequency 46639)\n", "pair 201: [C@@H] 2 -> [C@@H]2 (frequency 46295)\n", "pair 202: CCN (C -> CCN(C (frequency 46182)\n", "pair 203: N (CC -> N(CC (frequency 46069)\n", "pair 204: n c1 -> nc1 (frequency 45658)\n", "pair 205: CN C -> CNC (frequency 45538)\n", "pair 206: c4 ccc -> c4ccc (frequency 44714)\n", "pair 207: ccccc 4 -> ccccc4 (frequency 44549)\n", "pair 208: c2ccccc 2) -> c2ccccc2) (frequency 44351)\n", "pair 209: ccc 2 -> ccc2 (frequency 43633)\n", "pair 210: C(=O) O -> C(=O)O (frequency 43631)\n", "pair 211: 3 )C -> 3)C (frequency 43578)\n", "pair 212: [C@H] 3 -> [C@H]3 (frequency 42890)\n", "pair 213: 2 =O) -> 2=O) (frequency 42213)\n", "pair 214: CO c1ccc( -> COc1ccc( (frequency 41999)\n", "pair 215: N 1 -> N1 (frequency 41549)\n", "pair 216: CCC (CC -> CCC(CC (frequency 41124)\n", "pair 217: c4 ccc( -> c4ccc( (frequency 41006)\n", "pair 218: CO C(=O) -> COC(=O) (frequency 40887)\n", "pair 219: (=O) O) -> (=O)O) (frequency 40623)\n", "pair 220: CN (CC -> CN(CC (frequency 40555)\n", "pair 221: c3 ccc(cc -> c3ccc(cc (frequency 40429)\n", "pair 222: P (=O) -> P(=O) (frequency 40296)\n", "pair 223: c3ccccc 3) -> c3ccccc3) (frequency 40162)\n", "pair 224: cc 3 -> cc3 (frequency 39820)\n", "pair 225: = CC -> =CC (frequency 39704)\n", "pair 226: N 3 -> N3 (frequency 39594)\n", "pair 227: O C -> OC (frequency 39440)\n", "pair 228: ) CC -> )CC (frequency 39397)\n", "pair 229: c( O) -> c(O) (frequency 39218)\n", "pair 230: N S(=O)(=O) -> NS(=O)(=O) (frequency 39178)\n", "pair 231: CO c1cc( -> COc1cc( (frequency 38745)\n", "pair 232: n 1 -> n1 (frequency 38386)\n", "pair 233: c5 ccccc5 -> c5ccccc5 (frequency 37837)\n", "pair 234: CO c1cc -> COc1cc (frequency 37747)\n", "pair 235: c1cccc( c1 -> c1cccc(c1 (frequency 37704)\n", "pair 236: N c2 -> Nc2 (frequency 37594)\n", "pair 237: )c( OC -> )c(OC (frequency 37470)\n", "pair 238: 5 CC -> 5CC (frequency 37462)\n", "pair 239: 4 )c5 -> 4)c5 (frequency 37367)\n", "pair 240: c1ccccc 1) -> c1ccccc1) (frequency 36695)\n", "pair 241: c2ccc 3 -> c2ccc3 (frequency 36429)\n", "pair 242: 1 =O -> 1=O (frequency 36428)\n", "pair 243: c s -> cs (frequency 35708)\n", "pair 244: c1ccc(cc1 )c2 -> c1ccc(cc1)c2 (frequency 35632)\n", "pair 245: o c( -> oc( (frequency 35483)\n", "pair 246: (= S -> (=S (frequency 35081)\n", "pair 247: [C@@H] 3 -> [C@@H]3 (frequency 34820)\n", "pair 248: C(=O)N [C@@H](CC -> C(=O)N[C@@H](CC (frequency 34687)\n", "pair 249: c3 cc( -> c3cc( (frequency 34516)\n", "pair 250: n c4 -> nc4 (frequency 34451)\n", "pair 251: # N -> #N (frequency 34448)\n", "pair 252: c1 n -> c1n (frequency 33717)\n", "pair 253: [O- ] -> [O-] (frequency 33664)\n", "pair 254: (O) C -> (O)C (frequency 33590)\n", "pair 255: c2 c1 -> c2c1 (frequency 33354)\n", "pair 256: )cc 1 -> )cc1 (frequency 33303)\n", "pair 257: N CC -> NCC (frequency 33298)\n", "pair 258: c3 cc -> c3cc (frequency 33120)\n", "pair 259: NC(=O) [C@@H]( -> NC(=O)[C@@H]( (frequency 32908)\n", "pair 260: )C(F)(F) F -> )C(F)(F)F (frequency 32866)\n", "pair 261: [N+](=O) [O-] -> [N+](=O)[O-] (frequency 32841)\n", "pair 262: / C -> /C (frequency 32421)\n", "pair 263: n 4 -> n4 (frequency 32138)\n", "pair 264: [n +] -> [n+] (frequency 32116)\n", "pair 265: CN (C) -> CN(C) (frequency 31941)\n", "pair 266: ccccc 2 -> ccccc2 (frequency 31495)\n", "pair 267: (C) (C)C -> (C)(C)C (frequency 30866)\n", "pair 268: [C@] 1 -> [C@]1 (frequency 30832)\n", "pair 269: 2) C(=O)N -> 2)C(=O)N (frequency 30482)\n", "pair 270: CC(C) (C) -> CC(C)(C) (frequency 30372)\n", "pair 271: n c -> nc (frequency 29821)\n", "pair 272: ccc 4 -> ccc4 (frequency 29682)\n", "pair 273: O =C( -> O=C( (frequency 29357)\n", "pair 274: 2) C(=O) -> 2)C(=O) (frequency 29210)\n", "pair 275: c2 cccc( -> c2cccc( (frequency 29192)\n", "pair 276: OC O -> OCO (frequency 29111)\n", "pair 277: C c1cc -> Cc1cc (frequency 29098)\n", "pair 278: (=N) N) -> (=N)N) (frequency 28524)\n", "pair 279: F )c -> F)c (frequency 28424)\n", "pair 280: n 2 -> n2 (frequency 28395)\n", "pair 281: 5 ) -> 5) (frequency 28294)\n", "pair 282: ccc (Cl)cc -> ccc(Cl)cc (frequency 27838)\n", "pair 283: O [C@@H] -> O[C@@H] (frequency 27764)\n", "pair 284: # N -> #N (frequency 27477)\n", "pair 285: N =C( -> N=C( (frequency 27277)\n", "pair 286: 4 )C -> 4)C (frequency 27030)\n", "pair 287: c1 nc( -> c1nc( (frequency 27021)\n", "pair 288: [N+](=O) [O-] -> [N+](=O)[O-] (frequency 26840)\n", "pair 289: C(=O)N [C@@H](C -> C(=O)N[C@@H](C (frequency 26704)\n", "pair 290: c2 n -> c2n (frequency 26683)\n", "pair 291: )C(=O)N [C@@H](CC -> )C(=O)N[C@@H](CC (frequency 26629)\n", "pair 292: O [C@H](C -> O[C@H](C (frequency 26520)\n", "pair 293: c( N -> c(N (frequency 26459)\n", "pair 294: CC (C)C -> CC(C)C (frequency 26417)\n", "pair 295: o ccc -> occc (frequency 26401)\n", "pair 296: 3 =O) -> 3=O) (frequency 26387)\n", "pair 297: # N) -> #N) (frequency 26367)\n", "pair 298: 2)c3 ccccc -> 2)c3ccccc (frequency 26358)\n", "pair 299: (C) C -> (C)C (frequency 26354)\n", "pair 300: (C) cc -> (C)cc (frequency 26234)\n", "pair 301: \\C (=N -> \\C(=N (frequency 26106)\n", "pair 302: C (F)(F) -> C(F)(F) (frequency 25971)\n", "pair 303: )c 6 -> )c6 (frequency 25826)\n", "pair 304: c3ccccc 3 -> c3ccccc3 (frequency 25820)\n", "pair 305: c2 cccc -> c2cccc (frequency 25685)\n", "pair 306: \\ N=C -> \\N=C (frequency 25675)\n", "pair 307: CN 2 -> CN2 (frequency 25636)\n", "pair 308: CC OC(=O) -> CCOC(=O) (frequency 25344)\n", "pair 309: c3ccccc 2 -> c3ccccc2 (frequency 25042)\n", "pair 310: c3 cccc -> c3cccc (frequency 25033)\n", "pair 311: c2 cc -> c2cc (frequency 25015)\n", "pair 312: CNC (=N)N) -> CNC(=N)N) (frequency 24972)\n", "pair 313: O [C@H] -> O[C@H] (frequency 24934)\n", "pair 314: O =C -> O=C (frequency 24881)\n", "pair 315: )c (C -> )c(C (frequency 24623)\n", "pair 316: c3 cccc( -> c3cccc( (frequency 24515)\n", "pair 317: P(=O) (O) -> P(=O)(O) (frequency 24428)\n", "pair 318: ccc( F)cc -> ccc(F)cc (frequency 24336)\n", "pair 319: ( N -> (N (frequency 24063)\n", "pair 320: c3 c2 -> c3c2 (frequency 23900)\n", "pair 321: Br )cc -> Br)cc (frequency 23877)\n", "pair 322: c1 cn -> c1cn (frequency 23834)\n", "pair 323: ) \\ -> )\\ (frequency 23331)\n", "pair 324: CO c1ccc(cc1 -> COc1ccc(cc1 (frequency 22848)\n", "pair 325: O) C -> O)C (frequency 22751)\n", "pair 326: [C@@] 2 -> [C@@]2 (frequency 22727)\n", "pair 327: [C@H]( NC(=O) -> [C@H](NC(=O) (frequency 22531)\n", "pair 328: c 7 -> c7 (frequency 22427)\n", "pair 329: 5 C -> 5C (frequency 22426)\n", "pair 330: [C@@H] 1CC -> [C@@H]1CC (frequency 22092)\n", "pair 331: c3ccc 4 -> c3ccc4 (frequency 21928)\n", "pair 332: - ] -> -] (frequency 21874)\n", "pair 333: c2 cn -> c2cn (frequency 21868)\n", "pair 334: OC )cc -> OC)cc (frequency 21858)\n", "pair 335: 2 CCN(CC -> 2CCN(CC (frequency 21836)\n", "pair 336: =N \\ -> =N\\ (frequency 21682)\n", "pair 337: 1 =C -> 1=C (frequency 21606)\n", "pair 338: nc( N -> nc(N (frequency 21581)\n", "pair 339: F )c( -> F)c( (frequency 21378)\n", "pair 340: ccccc 5 -> ccccc5 (frequency 21237)\n", "pair 341: S(=O)(=O) C -> S(=O)(=O)C (frequency 21167)\n", "pair 342: c3ccc (Cl)cc -> c3ccc(Cl)cc (frequency 21012)\n", "pair 343: CCCC CC -> CCCCCC (frequency 20860)\n", "pair 344: (=O)N C -> (=O)NC (frequency 20826)\n", "pair 345: c4 cc -> c4cc (frequency 20791)\n", "pair 346: F )C -> F)C (frequency 20785)\n", "pair 347: C n1 -> Cn1 (frequency 20578)\n", "pair 348: N (C) -> N(C) (frequency 20513)\n", "pair 349: N 4 -> N4 (frequency 20423)\n", "pair 350: 3) C(=O) -> 3)C(=O) (frequency 20419)\n", "pair 351: [C@@] 3 -> [C@@]3 (frequency 20410)\n", "pair 352: ccccc 6 -> ccccc6 (frequency 20358)\n", "pair 353: (CC C -> (CCC (frequency 20283)\n", "pair 354: 1) C(=O) -> 1)C(=O) (frequency 20143)\n", "pair 355: [C@@] 1 -> [C@@]1 (frequency 20139)\n", "pair 356: [C@] 2 -> [C@]2 (frequency 20095)\n", "pair 357: [C@] 3 -> [C@]3 (frequency 20023)\n", "pair 358: c2 c( -> c2c( (frequency 19962)\n", "pair 359: \\N=C \\ -> \\N=C\\ (frequency 19935)\n", "pair 360: C(=O)N (C -> C(=O)N(C (frequency 19800)\n", "pair 361: (=S )N -> (=S)N (frequency 19755)\n", "pair 362: CCN 1 -> CCN1 (frequency 19752)\n", "pair 363: c4 ccccc4 -> c4ccccc4 (frequency 19706)\n", "pair 364: c3 n -> c3n (frequency 19512)\n", "pair 365: CO c1ccc2 -> COc1ccc2 (frequency 19454)\n", "pair 366: = CC(=O) -> =CC(=O) (frequency 19438)\n", "pair 367: c3 c( -> c3c( (frequency 19252)\n", "pair 368: N2 CCN(CC -> N2CCN(CC (frequency 19214)\n", "pair 369: ( O -> (O (frequency 19210)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 370: C c1ccc( -> Cc1ccc( (frequency 19119)\n", "pair 371: c2ccc (Cl)cc -> c2ccc(Cl)cc (frequency 18981)\n", "pair 372: )C(=O) O -> )C(=O)O (frequency 18941)\n", "pair 373: 3)c4 ccccc4 -> 3)c4ccccc4 (frequency 18938)\n", "pair 374: c 2 -> c2 (frequency 18881)\n", "pair 375: OC )c(OC -> OC)c(OC (frequency 18859)\n", "pair 376: NC(=O) CC -> NC(=O)CC (frequency 18728)\n", "pair 377: OC 1 -> OC1 (frequency 18663)\n", "pair 378: c2ccc(cc 2) -> c2ccc(cc2) (frequency 18492)\n", "pair 379: # C -> #C (frequency 18453)\n", "pair 380: 3CC OCC -> 3CCOCC (frequency 18398)\n", "pair 381: OC) c1 -> OC)c1 (frequency 18374)\n", "pair 382: [C@H] 4 -> [C@H]4 (frequency 18337)\n", "pair 383: CO c1ccc(cc1) -> COc1ccc(cc1) (frequency 18271)\n", "pair 384: c4 ccc(cc -> c4ccc(cc (frequency 18227)\n", "pair 385: n c(C -> nc(C (frequency 18215)\n", "pair 386: [O-] [N+](=O) -> [O-][N+](=O) (frequency 18213)\n", "pair 387: \\C(=C \\ -> \\C(=C\\ (frequency 17980)\n", "pair 388: )cc 2 -> )cc2 (frequency 17887)\n", "pair 389: 1 )C -> 1)C (frequency 17768)\n", "pair 390: [C@@H] 4 -> [C@@H]4 (frequency 17581)\n", "pair 391: C(=O) O -> C(=O)O (frequency 17568)\n", "pair 392: c4 ccccc3 -> c4ccccc3 (frequency 17554)\n", "pair 393: c1 c( -> c1c( (frequency 17498)\n", "pair 394: OC(=O)C (F)(F) -> OC(=O)C(F)(F) (frequency 17340)\n", "pair 395: ccccc 1 -> ccccc1 (frequency 17338)\n", "pair 396: ) NC(=O) -> )NC(=O) (frequency 17247)\n", "pair 397: N )C -> N)C (frequency 17027)\n", "pair 398: 3 CCCCC -> 3CCCCC (frequency 16980)\n", "pair 399: N 2C -> N2C (frequency 16972)\n", "pair 400: OC (C -> OC(C (frequency 16962)\n", "pair 401: c1 C -> c1C (frequency 16891)\n", "pair 402: (=O) C -> (=O)C (frequency 16891)\n", "pair 403: c4 cc( -> c4cc( (frequency 16858)\n", "pair 404: S CC -> SCC (frequency 16847)\n", "pair 405: 3) C(=O)N -> 3)C(=O)N (frequency 16772)\n", "pair 406: F C(F)(F) -> FC(F)(F) (frequency 16771)\n", "pair 407: c3 cn -> c3cn (frequency 16695)\n", "pair 408: 2 CCC -> 2CCC (frequency 16694)\n", "pair 409: \\C =N\\ -> \\C=N\\ (frequency 16659)\n", "pair 410: c2ccccc 1 -> c2ccccc1 (frequency 16617)\n", "pair 411: CO c1ccccc1 -> COc1ccccc1 (frequency 16612)\n", "pair 412: 2 =O -> 2=O (frequency 16599)\n", "pair 413: C c1cc( -> Cc1cc( (frequency 16492)\n", "pair 414: c3ccc( F)cc -> c3ccc(F)cc (frequency 16355)\n", "pair 415: [C@@H]( O -> [C@@H](O (frequency 16330)\n", "pair 416: \\C(=C / -> \\C(=C/ (frequency 16318)\n", "pair 417: )C(F)(F) F) -> )C(F)(F)F) (frequency 16284)\n", "pair 418: [C@@H] 1C -> [C@@H]1C (frequency 16225)\n", "pair 419: 2 =C -> 2=C (frequency 16181)\n", "pair 420: F )c3 -> F)c3 (frequency 16178)\n", "pair 421: CC CN -> CCCN (frequency 16069)\n", "pair 422: -] . -> -]. (frequency 15904)\n", "pair 423: n 3 -> n3 (frequency 15895)\n", "pair 424: CO c1ccc(C -> COc1ccc(C (frequency 15831)\n", "pair 425: c2 c1 -> c2c1 (frequency 15825)\n", "pair 426: c3ccccc 3C -> c3ccccc3C (frequency 15784)\n", "pair 427: c1 2 -> c12 (frequency 15672)\n", "pair 428: 5 )C -> 5)C (frequency 15640)\n", "pair 429: (C)(C) C -> (C)(C)C (frequency 15633)\n", "pair 430: c2ccccc 2 -> c2ccccc2 (frequency 15584)\n", "pair 431: c2cccc( c2 -> c2cccc(c2 (frequency 15569)\n", "pair 432: Br ) -> Br) (frequency 15559)\n", "pair 433: (C)C )C(=O)N -> (C)C)C(=O)N (frequency 15493)\n", "pair 434: OC(=O)C ) -> OC(=O)C) (frequency 15380)\n", "pair 435: (C (=O)N -> (C(=O)N (frequency 15355)\n", "pair 436: n (C -> n(C (frequency 15271)\n", "pair 437: c (CC -> c(CC (frequency 15245)\n", "pair 438: 4CC OCC -> 4CCOCC (frequency 15242)\n", "pair 439: =C( N) -> =C(N) (frequency 15224)\n", "pair 440: \\C=C / -> \\C=C/ (frequency 15222)\n", "pair 441: c4 cccc -> c4cccc (frequency 15130)\n", "pair 442: [C@H] 1C -> [C@H]1C (frequency 15109)\n", "pair 443: )C(=O) C -> )C(=O)C (frequency 15080)\n", "pair 444: CC ( -> CC( (frequency 15050)\n", "pair 445: 3 CCC -> 3CCC (frequency 15010)\n", "pair 446: OCC O -> OCCO (frequency 14956)\n", "pair 447: c 3 -> c3 (frequency 14918)\n", "pair 448: 1) C(=O)N -> 1)C(=O)N (frequency 14850)\n", "pair 449: 3)c4 ccccc4 -> 3)c4ccccc4 (frequency 14836)\n", "pair 450: +] . -> +]. (frequency 14797)\n", "pair 451: S CC(=O)N -> SCC(=O)N (frequency 14725)\n", "pair 452: 3 CCN(CC -> 3CCN(CC (frequency 14714)\n", "pair 453: c1 ) -> c1) (frequency 14692)\n", "pair 454: )cc 2 -> )cc2 (frequency 14658)\n", "pair 455: cc (Cl) -> cc(Cl) (frequency 14641)\n", "pair 456: n 2) -> n2) (frequency 14618)\n", "pair 457: C(=O)N 1 -> C(=O)N1 (frequency 14569)\n", "pair 458: [C@@H] 2C -> [C@@H]2C (frequency 14541)\n", "pair 459: [C@H](O) C -> [C@H](O)C (frequency 14532)\n", "pair 460: N 2CC -> N2CC (frequency 14520)\n", "pair 461: 3 CCCC -> 3CCCC (frequency 14466)\n", "pair 462: OCC (=O)N -> OCC(=O)N (frequency 14462)\n", "pair 463: c1cc 2 -> c1cc2 (frequency 14441)\n", "pair 464: %1 0 -> %10 (frequency 14353)\n", "pair 465: c2ccccc 2C -> c2ccccc2C (frequency 14338)\n", "pair 466: CCN CC -> CCNCC (frequency 14277)\n", "pair 467: n 2)c3 -> n2)c3 (frequency 14270)\n", "pair 468: O) [C@@H](O) -> O)[C@@H](O) (frequency 14247)\n", "pair 469: . OC(=O)C(F)(F) -> .OC(=O)C(F)(F) (frequency 14140)\n", "pair 470: O=C( N -> O=C(N (frequency 14137)\n", "pair 471: CO C(=O)C -> COC(=O)C (frequency 14084)\n", "pair 472: CC OC(=O)C -> CCOC(=O)C (frequency 14072)\n", "pair 473: \\C=C ( -> \\C=C( (frequency 14033)\n", "pair 474: CCN(CC 1)c2 -> CCN(CC1)c2 (frequency 13987)\n", "pair 475: )C(=O)N C -> )C(=O)NC (frequency 13876)\n", "pair 476: O=C 1 -> O=C1 (frequency 13872)\n", "pair 477: 2)c3ccccc 3 -> 2)c3ccccc3 (frequency 13846)\n", "pair 478: COc1cc 2 -> COc1cc2 (frequency 13798)\n", "pair 479: NC 1 -> NC1 (frequency 13733)\n", "pair 480: [C@H] 1CC -> [C@H]1CC (frequency 13718)\n", "pair 481: 2 CCCC -> 2CCCC (frequency 13677)\n", "pair 482: [C@] 4 -> [C@]4 (frequency 13669)\n", "pair 483: n1 )c2 -> n1)c2 (frequency 13596)\n", "pair 484: ccc 5 -> ccc5 (frequency 13576)\n", "pair 485: c4ccccc4 ) -> c4ccccc4) (frequency 13553)\n", "pair 486: [C@H] 2C -> [C@H]2C (frequency 13535)\n", "pair 487: (Cl )c3 -> (Cl)c3 (frequency 13529)\n", "pair 488: [C@@H] 2CC -> [C@@H]2CC (frequency 13524)\n", "pair 489: [C@@] 4 -> [C@@]4 (frequency 13474)\n", "pair 490: % 2 -> %2 (frequency 13464)\n", "pair 491: o nc( -> onc( (frequency 13395)\n", "pair 492: cc (C) -> cc(C) (frequency 13358)\n", "pair 493: n [nH] -> n[nH] (frequency 13323)\n", "pair 494: c3ccc(cc 3) -> c3ccc(cc3) (frequency 13319)\n", "pair 495: CN 1C -> CN1C (frequency 13305)\n", "pair 496: NC(=O) OC -> NC(=O)OC (frequency 13296)\n", "pair 497: c2ccc( F)cc -> c2ccc(F)cc (frequency 13212)\n", "pair 498: c4 cccc( -> c4cccc( (frequency 13208)\n", "pair 499: NC(=O) c2 -> NC(=O)c2 (frequency 12983)\n", "pair 500: )c 2 -> )c2 (frequency 12969)\n", "pair 501: )c3 ccccc -> )c3ccccc (frequency 12880)\n", "pair 502: (CC (=O)N -> (CC(=O)N (frequency 12870)\n", "pair 503: 3 )cc1 -> 3)cc1 (frequency 12852)\n", "pair 504: F )c2 -> F)c2 (frequency 12822)\n", "pair 505: c6 ccccc6 -> c6ccccc6 (frequency 12820)\n", "pair 506: \\C(=N / -> \\C(=N/ (frequency 12813)\n", "pair 507: n 5 -> n5 (frequency 12775)\n", "pair 508: [C@@H] 3CC -> [C@@H]3CC (frequency 12765)\n", "pair 509: cc ncc -> ccncc (frequency 12756)\n", "pair 510: [N a -> [Na (frequency 12693)\n", "pair 511: 2 CCCCC -> 2CCCCC (frequency 12690)\n", "pair 512: (Cl )c( -> (Cl)c( (frequency 12668)\n", "pair 513: 3 =C -> 3=C (frequency 12643)\n", "pair 514: 2 )c4 -> 2)c4 (frequency 12628)\n", "pair 515: cc 4 -> cc4 (frequency 12611)\n", "pair 516: [Na +]. -> [Na+]. (frequency 12582)\n", "pair 517: c( N) -> c(N) (frequency 12569)\n", "pair 518: C(=O) OC -> C(=O)OC (frequency 12502)\n", "pair 519: NC(=O)[C@H](CC (C)C) -> NC(=O)[C@H](CC(C)C) (frequency 12483)\n", "pair 520: c4 c3 -> c4c3 (frequency 12471)\n", "pair 521: c2 C -> c2C (frequency 12459)\n", "pair 522: O) c( -> O)c( (frequency 12454)\n", "pair 523: N (C)C -> N(C)C (frequency 12412)\n", "pair 524: NC (=N) -> NC(=N) (frequency 12275)\n", "pair 525: (=S ) -> (=S) (frequency 12258)\n", "pair 526: c4ccc (Cl)cc -> c4ccc(Cl)cc (frequency 12234)\n", "pair 527: n c5 -> nc5 (frequency 12221)\n", "pair 528: 2 (CC -> 2(CC (frequency 12216)\n", "pair 529: ccc (C -> ccc(C (frequency 12206)\n", "pair 530: [C@@H](C O) -> [C@@H](CO) (frequency 12076)\n", "pair 531: n ( -> n( (frequency 12049)\n", "pair 532: cc( OC)c1 -> cc(OC)c1 (frequency 12002)\n", "pair 533: 4 CCCCC -> 4CCCCC (frequency 11994)\n", "pair 534: O P(=O)(O) -> OP(=O)(O) (frequency 11977)\n", "pair 535: c1cccc(c1 )c2 -> c1cccc(c1)c2 (frequency 11952)\n", "pair 536: CCN C -> CCNC (frequency 11948)\n", "pair 537: O =C(C -> O=C(C (frequency 11931)\n", "pair 538: n c(C) -> nc(C) (frequency 11910)\n", "pair 539: [ S -> [S (frequency 11743)\n", "pair 540: N 1C -> N1C (frequency 11727)\n", "pair 541: )c 3 -> )c3 (frequency 11699)\n", "pair 542: CC1 (C) -> CC1(C) (frequency 11666)\n", "pair 543: c1 ncn -> c1ncn (frequency 11642)\n", "pair 544: 2 )cc1 -> 2)cc1 (frequency 11598)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 545: ccc( O)cc -> ccc(O)cc (frequency 11588)\n", "pair 546: )c (O) -> )c(O) (frequency 11585)\n", "pair 547: C(=O)N CC -> C(=O)NCC (frequency 11553)\n", "pair 548: [C@@H](O) C -> [C@@H](O)C (frequency 11545)\n", "pair 549: C c1ccc(cc1) -> Cc1ccc(cc1) (frequency 11438)\n", "pair 550: ) S(=O)(=O)N -> )S(=O)(=O)N (frequency 11427)\n", "pair 551: c4ccc( F)cc -> c4ccc(F)cc (frequency 11338)\n", "pair 552: [C@@H] 3C -> [C@@H]3C (frequency 11259)\n", "pair 553: cc( c1 -> cc(c1 (frequency 11223)\n", "pair 554: c2 c[nH] -> c2c[nH] (frequency 11223)\n", "pair 555: 6 CC -> 6CC (frequency 11170)\n", "pair 556: (C)C )C -> (C)C)C (frequency 11151)\n", "pair 557: =C(N) N) -> =C(N)N) (frequency 11148)\n", "pair 558: n 1) -> n1) (frequency 11100)\n", "pair 559: O [C@H]( -> O[C@H]( (frequency 11092)\n", "pair 560: c3cccc( c3 -> c3cccc(c3 (frequency 11078)\n", "pair 561: N ( -> N( (frequency 11072)\n", "pair 562: ( [O-] -> ([O-] (frequency 11049)\n", "pair 563: CC [C@H](C) -> CC[C@H](C) (frequency 11035)\n", "pair 564: CCC (C -> CCC(C (frequency 11028)\n", "pair 565: c (Cl)cc -> c(Cl)cc (frequency 11024)\n", "pair 566: 3 (CC -> 3(CC (frequency 11004)\n", "pair 567: .OC(=O)C(F)(F) F -> .OC(=O)C(F)(F)F (frequency 11004)\n", "pair 568: c2 nc( -> c2nc( (frequency 11002)\n", "pair 569: c1ccccc 1C -> c1ccccc1C (frequency 10996)\n", "pair 570: cc( O) -> cc(O) (frequency 10976)\n", "pair 571: NC(=O) NC -> NC(=O)NC (frequency 10974)\n", "pair 572: c1 nc2 -> c1nc2 (frequency 10963)\n", "pair 573: )c2 c1 -> )c2c1 (frequency 10962)\n", "pair 574: [nH] c( -> [nH]c( (frequency 10879)\n", "pair 575: (C) (C -> (C)(C (frequency 10839)\n", "pair 576: n cc( -> ncc( (frequency 10823)\n", "pair 577: CC (C -> CC(C (frequency 10756)\n", "pair 578: )cc 3 -> )cc3 (frequency 10734)\n", "pair 579: c2 cc1 -> c2cc1 (frequency 10726)\n", "pair 580: C S -> CS (frequency 10718)\n", "pair 581: c1 c[nH] -> c1c[nH] (frequency 10687)\n", "pair 582: ) S(=O)(=O) -> )S(=O)(=O) (frequency 10656)\n", "pair 583: 4 CCCC -> 4CCCC (frequency 10607)\n", "pair 584: c1 nn -> c1nn (frequency 10580)\n", "pair 585: [C@@] 5 -> [C@@]5 (frequency 10549)\n", "pair 586: O CCN -> OCCN (frequency 10476)\n", "pair 587: CCC 1 -> CCC1 (frequency 10444)\n", "pair 588: 2 =N -> 2=N (frequency 10421)\n", "pair 589: CC(=O)N C -> CC(=O)NC (frequency 10415)\n", "pair 590: c1cc cc2 -> c1cccc2 (frequency 10383)\n", "pair 591: 4 )C(=O) -> 4)C(=O) (frequency 10383)\n", "pair 592: n 4 -> n4 (frequency 10357)\n", "pair 593: n 3) -> n3) (frequency 10342)\n", "pair 594: c4ccc 5 -> c4ccc5 (frequency 10328)\n", "pair 595: 2) N -> 2)N (frequency 10322)\n", "pair 596: \\C(=N \\ -> \\C(=N\\ (frequency 10319)\n", "pair 597: )c (C) -> )c(C) (frequency 10308)\n", "pair 598: F )c4 -> F)c4 (frequency 10273)\n", "pair 599: c 8 -> c8 (frequency 10237)\n", "pair 600: 6 C -> 6C (frequency 10204)\n", "pair 601: 5 )c6 -> 5)c6 (frequency 10152)\n", "pair 602: CN1 C(=O) -> CN1C(=O) (frequency 10104)\n", "pair 603: [C@H] 3CC -> [C@H]3CC (frequency 10098)\n", "pair 604: CN =C(N)N) -> CN=C(N)N) (frequency 10083)\n", "pair 605: 4 =O) -> 4=O) (frequency 10047)\n", "pair 606: s 1 -> s1 (frequency 10026)\n", "pair 607: CC NC(=O) -> CCNC(=O) (frequency 10019)\n", "pair 608: c1ccc (Cl)cc -> c1ccc(Cl)cc (frequency 10000)\n", "pair 609: 2 / -> 2/ (frequency 9992)\n", "pair 610: 3 =O -> 3=O (frequency 9957)\n", "pair 611: 4 )cc1 -> 4)cc1 (frequency 9952)\n", "pair 612: s c( -> sc( (frequency 9946)\n", "pair 613: ccc s -> cccs (frequency 9935)\n", "pair 614: \\ N=C( -> \\N=C( (frequency 9916)\n", "pair 615: NC(=O)[C@H](CC CNC(=N)N) -> NC(=O)[C@H](CCCNC(=N)N) (frequency 9901)\n", "pair 616: 6 ) -> 6) (frequency 9853)\n", "pair 617: O[C@H](C O)[C@@H](O) -> O[C@H](CO)[C@@H](O) (frequency 9843)\n", "pair 618: c2ccc (C -> c2ccc(C (frequency 9825)\n", "pair 619: ( OC -> (OC (frequency 9795)\n", "pair 620: [N+](=O)[O-] ) -> [N+](=O)[O-]) (frequency 9774)\n", "pair 621: NC 1=O) -> NC1=O) (frequency 9767)\n", "pair 622: NC(=O)[C@H](CC CCN -> NC(=O)[C@H](CCCCN (frequency 9697)\n", "pair 623: 4 )N -> 4)N (frequency 9637)\n", "pair 624: = NC -> =NC (frequency 9620)\n", "pair 625: CC n1 -> CCn1 (frequency 9617)\n", "pair 626: nc( N) -> nc(N) (frequency 9602)\n", "pair 627: cs c( -> csc( (frequency 9588)\n", "pair 628: [C@H] 3C -> [C@H]3C (frequency 9548)\n", "pair 629: 2C l -> 2Cl (frequency 9540)\n", "pair 630: [C@H]( N) -> [C@H](N) (frequency 9508)\n", "pair 631: c2cccc 3 -> c2cccc3 (frequency 9493)\n", "pair 632: C 1 -> C1 (frequency 9481)\n", "pair 633: CN (C)C -> CN(C)C (frequency 9466)\n", "pair 634: CN ( -> CN( (frequency 9444)\n", "pair 635: [C@@H](C) O) -> [C@@H](C)O) (frequency 9440)\n", "pair 636: c4ccccc4 C -> c4ccccc4C (frequency 9436)\n", "pair 637: n 2C -> n2C (frequency 9413)\n", "pair 638: n2 cn -> n2cn (frequency 9402)\n", "pair 639: Cl ) -> Cl) (frequency 9387)\n", "pair 640: CN (C)CC -> CN(C)CC (frequency 9360)\n", "pair 641: 2)c3 ccc( -> 2)c3ccc( (frequency 9356)\n", "pair 642: 2) S(=O)(=O) -> 2)S(=O)(=O) (frequency 9352)\n", "pair 643: c 4 -> c4 (frequency 9344)\n", "pair 644: OC )c2 -> OC)c2 (frequency 9302)\n", "pair 645: (Cl )c2 -> (Cl)c2 (frequency 9261)\n", "pair 646: NC(=O)[C@H](C O) -> NC(=O)[C@H](CO) (frequency 9254)\n", "pair 647: C NC(=O) -> CNC(=O) (frequency 9199)\n", "pair 648: c5 ccccc4 -> c5ccccc4 (frequency 9176)\n", "pair 649: o c(C -> oc(C (frequency 9160)\n", "pair 650: c1ccc(cc1 )C -> c1ccc(cc1)C (frequency 9147)\n", "pair 651: C(=O) N -> C(=O)N (frequency 9123)\n", "pair 652: O C(=O)N -> OC(=O)N (frequency 9110)\n", "pair 653: )C(=O) N -> )C(=O)N (frequency 9102)\n", "pair 654: s 2 -> s2 (frequency 9075)\n", "pair 655: CN 3 -> CN3 (frequency 9052)\n", "pair 656: c4 cn -> c4cn (frequency 9027)\n", "pair 657: (C) (C)C) -> (C)(C)C) (frequency 9020)\n", "pair 658: 2)c3 ccccc3 -> 2)c3ccccc3 (frequency 9016)\n", "pair 659: Cl c1ccc( -> Clc1ccc( (frequency 9009)\n", "pair 660: )cc 3 -> )cc3 (frequency 8962)\n", "pair 661: CCN (C)CC -> CCN(C)CC (frequency 8958)\n", "pair 662: c2 3 -> c23 (frequency 8917)\n", "pair 663: c2ccc(cc 2 -> c2ccc(cc2 (frequency 8845)\n", "pair 664: 4) CC -> 4)CC (frequency 8820)\n", "pair 665: )C(=O)N [C@@H](C -> )C(=O)N[C@@H](C (frequency 8814)\n", "pair 666: n cccc -> ncccc (frequency 8792)\n", "pair 667: N c1nc( -> Nc1nc( (frequency 8792)\n", "pair 668: 3) CC -> 3)CC (frequency 8790)\n", "pair 669: [C@H] 5 -> [C@H]5 (frequency 8783)\n", "pair 670: c5 ccccc5 -> c5ccccc5 (frequency 8778)\n", "pair 671: OC )c( -> OC)c( (frequency 8732)\n", "pair 672: O CCCC -> OCCCC (frequency 8731)\n", "pair 673: )c2 ccccc -> )c2ccccc (frequency 8721)\n", "pair 674: ) c1 -> )c1 (frequency 8721)\n", "pair 675: O c1ccc( -> Oc1ccc( (frequency 8718)\n", "pair 676: CO c1ccc(cc1)c2 -> COc1ccc(cc1)c2 (frequency 8700)\n", "pair 677: c4 c( -> c4c( (frequency 8685)\n", "pair 678: )C2 =O) -> )C2=O) (frequency 8667)\n", "pair 679: \\C=C( /C -> \\C=C(/C (frequency 8661)\n", "pair 680: N3 CCN(CC -> N3CCN(CC (frequency 8649)\n", "pair 681: c1ccc(cc1 )C2 -> c1ccc(cc1)C2 (frequency 8614)\n", "pair 682: )c3ccccc 3 -> )c3ccccc3 (frequency 8614)\n", "pair 683: (= CC -> (=CC (frequency 8571)\n", "pair 684: )c 7 -> )c7 (frequency 8566)\n", "pair 685: c2ccc( O)cc -> c2ccc(O)cc (frequency 8531)\n", "pair 686: (C) C(=O) -> (C)C(=O) (frequency 8523)\n", "pair 687: c %1 -> c%1 (frequency 8517)\n", "pair 688: 3) N -> 3)N (frequency 8511)\n", "pair 689: (F) ( -> (F)( (frequency 8511)\n", "pair 690: nn 2 -> nn2 (frequency 8488)\n", "pair 691: [C@] (C) -> [C@](C) (frequency 8479)\n", "pair 692: c2 cc3 -> c2cc3 (frequency 8470)\n", "pair 693: O S(=O)(=O) -> OS(=O)(=O) (frequency 8457)\n", "pair 694: 5CC OCC -> 5CCOCC (frequency 8377)\n", "pair 695: [C@@H] 4CC -> [C@@H]4CC (frequency 8358)\n", "pair 696: C(=O)N ) -> C(=O)N) (frequency 8348)\n", "pair 697: NC (=S)N -> NC(=S)N (frequency 8339)\n", "pair 698: c3 c2 -> c3c2 (frequency 8335)\n", "pair 699: c5 ccc -> c5ccc (frequency 8333)\n", "pair 700: (O) (C -> (O)(C (frequency 8332)\n", "pair 701: NC(=O)C S -> NC(=O)CS (frequency 8312)\n", "pair 702: n nc( -> nnc( (frequency 8278)\n", "pair 703: c3 c[nH] -> c3c[nH] (frequency 8278)\n", "pair 704: 4 )C(=O)N -> 4)C(=O)N (frequency 8244)\n", "pair 705: OC (F)(F) -> OC(F)(F) (frequency 8238)\n", "pair 706: c5 ccc( -> c5ccc( (frequency 8211)\n", "pair 707: F c1ccc( -> Fc1ccc( (frequency 8181)\n", "pair 708: (C )c2 -> (C)c2 (frequency 8170)\n", "pair 709: 3 =N -> 3=N (frequency 8161)\n", "pair 710: NC(=O) [C@H](C) -> NC(=O)[C@H](C) (frequency 8141)\n", "pair 711: ) \\C -> )\\C (frequency 8118)\n", "pair 712: (Cl )c4 -> (Cl)c4 (frequency 8090)\n", "pair 713: c( cn -> c(cn (frequency 8077)\n", "pair 714: C [C@@H]1 -> C[C@@H]1 (frequency 8073)\n", "pair 715: OC [C@H]1 -> OC[C@H]1 (frequency 8053)\n", "pair 716: [C@@H] 5CC -> [C@@H]5CC (frequency 7993)\n", "pair 717: (= NC -> (=NC (frequency 7961)\n", "pair 718: O) c2 -> O)c2 (frequency 7933)\n", "pair 719: C(=O)N (CC -> C(=O)N(CC (frequency 7919)\n", "pair 720: CC(=O) O -> CC(=O)O (frequency 7892)\n", "pair 721: CN 1CC -> CN1CC (frequency 7865)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 722: s 3 -> s3 (frequency 7864)\n", "pair 723: 4 CCC -> 4CCC (frequency 7862)\n", "pair 724: S ) -> S) (frequency 7856)\n", "pair 725: 1 )c3 -> 1)c3 (frequency 7852)\n", "pair 726: CCC(CC 1) -> CCC(CC1) (frequency 7847)\n", "pair 727: c3ccc( O)cc -> c3ccc(O)cc (frequency 7823)\n", "pair 728: c3ccccc2 3) -> c3ccccc23) (frequency 7803)\n", "pair 729: c (Cl) -> c(Cl) (frequency 7803)\n", "pair 730: O) c(O) -> O)c(O) (frequency 7794)\n", "pair 731: C c1ccc(C -> Cc1ccc(C (frequency 7793)\n", "pair 732: [n+] 1 -> [n+]1 (frequency 7788)\n", "pair 733: (=C (C -> (=C(C (frequency 7748)\n", "pair 734: )c5 ccccc5 -> )c5ccccc5 (frequency 7743)\n", "pair 735: )c4 ccccc4 -> )c4ccccc4 (frequency 7719)\n", "pair 736: )cc1 OC -> )cc1OC (frequency 7696)\n", "pair 737: ( N) -> (N) (frequency 7639)\n", "pair 738: \\C=C\\ C(=O) -> \\C=C\\C(=O) (frequency 7630)\n", "pair 739: ccccc 7 -> ccccc7 (frequency 7628)\n", "pair 740: c3cccc 4 -> c3cccc4 (frequency 7628)\n", "pair 741: OCC OCC -> OCCOCC (frequency 7608)\n", "pair 742: N1 C(=O) -> N1C(=O) (frequency 7604)\n", "pair 743: \\C=C \\C -> \\C=C\\C (frequency 7596)\n", "pair 744: C c1ccc2 -> Cc1ccc2 (frequency 7584)\n", "pair 745: )c 4 -> )c4 (frequency 7553)\n", "pair 746: \\C=C\\ 2/ -> \\C=C\\2/ (frequency 7509)\n", "pair 747: s c3 -> sc3 (frequency 7504)\n", "pair 748: c3ccc nc3 -> c3cccnc3 (frequency 7487)\n", "pair 749: 2) C(=O)NC -> 2)C(=O)NC (frequency 7470)\n", "pair 750: [C@] 5 -> [C@]5 (frequency 7443)\n", "pair 751: % 3 -> %3 (frequency 7436)\n", "pair 752: [C@H] 2CC -> [C@H]2CC (frequency 7414)\n", "pair 753: c1ccc(cc1) S(=O)(=O)N -> c1ccc(cc1)S(=O)(=O)N (frequency 7396)\n", "pair 754: \\ N -> \\N (frequency 7389)\n", "pair 755: c1cc cc(C -> c1cccc(C (frequency 7375)\n", "pair 756: c1 ncc -> c1ncc (frequency 7363)\n", "pair 757: C c1ccccc1 -> Cc1ccccc1 (frequency 7356)\n", "pair 758: O CCC -> OCCC (frequency 7346)\n", "pair 759: 2)c3 ccc(cc -> 2)c3ccc(cc (frequency 7336)\n", "pair 760: c1 c2 -> c1c2 (frequency 7326)\n", "pair 761: C OC -> COC (frequency 7320)\n", "pair 762: [C@H]( NC(=O)C -> [C@H](NC(=O)C (frequency 7287)\n", "pair 763: CC C(=O)N -> CCC(=O)N (frequency 7266)\n", "pair 764: (C O -> (CO (frequency 7263)\n", "pair 765: cc 1 -> cc1 (frequency 7262)\n", "pair 766: CO c1cccc( -> COc1cccc( (frequency 7230)\n", "pair 767: OC)c(OC )c(OC -> OC)c(OC)c(OC (frequency 7225)\n", "pair 768: c1 )c2 -> c1)c2 (frequency 7191)\n", "pair 769: NC(=O)[C@H](CCCCN ) -> NC(=O)[C@H](CCCCN) (frequency 7189)\n", "pair 770: 3 )c1 -> 3)c1 (frequency 7180)\n", "pair 771: N(C) C(=O) -> N(C)C(=O) (frequency 7150)\n", "pair 772: 2CC OCC -> 2CCOCC (frequency 7147)\n", "pair 773: )C #N -> )C#N (frequency 7120)\n", "pair 774: (C )c3 -> (C)c3 (frequency 7118)\n", "pair 775: c2 nn -> c2nn (frequency 7115)\n", "pair 776: CC1 =C -> CC1=C (frequency 7108)\n", "pair 777: 2) C(=O)C -> 2)C(=O)C (frequency 7105)\n", "pair 778: )c4 ccccc4 -> )c4ccccc4 (frequency 7104)\n", "pair 779: CCCCCCCC CCCC -> CCCCCCCCCCCC (frequency 7082)\n", "pair 780: COc1cc( cc(OC)c1 -> COc1cc(cc(OC)c1 (frequency 7073)\n", "pair 781: n 1C -> n1C (frequency 7070)\n", "pair 782: 1 3 -> 13 (frequency 7067)\n", "pair 783: C S(=O)(=O) -> CS(=O)(=O) (frequency 7027)\n", "pair 784: [C@@H] 5 -> [C@@H]5 (frequency 7020)\n", "pair 785: N2 C(=O) -> N2C(=O) (frequency 6988)\n", "pair 786: CCN(CC ) -> CCN(CC) (frequency 6964)\n", "pair 787: [C@@H]( NC(=O) -> [C@@H](NC(=O) (frequency 6952)\n", "pair 788: [C@@H]1 O) -> [C@@H]1O) (frequency 6948)\n", "pair 789: [C@H]( OC(=O) -> [C@H](OC(=O) (frequency 6928)\n", "pair 790: NC(=O)[C@H](CC (=O)O) -> NC(=O)[C@H](CC(=O)O) (frequency 6917)\n", "pair 791: (C)C )C(=O)N[C@@H](CC -> (C)C)C(=O)N[C@@H](CC (frequency 6916)\n", "pair 792: [C@]4 (C) -> [C@]4(C) (frequency 6910)\n", "pair 793: (CC CC -> (CCCC (frequency 6902)\n", "pair 794: (=C ) -> (=C) (frequency 6892)\n", "pair 795: s c2 -> sc2 (frequency 6883)\n", "pair 796: ccc nc -> cccnc (frequency 6879)\n", "pair 797: [C@@] (C) -> [C@@](C) (frequency 6879)\n", "pair 798: N(C (=O) -> N(C(=O) (frequency 6859)\n", "pair 799: (CC (C -> (CC(C (frequency 6858)\n", "pair 800: c2ccc nc2 -> c2cccnc2 (frequency 6852)\n", "pair 801: oc( nn -> oc(nn (frequency 6851)\n", "pair 802: c2ccccc2 )C -> c2ccccc2)C (frequency 6830)\n", "pair 803: cn cn -> cncn (frequency 6824)\n", "pair 804: ccccc 6 -> ccccc6 (frequency 6823)\n", "pair 805: c2 c(C -> c2c(C (frequency 6819)\n", "pair 806: CN1 CCN(CC -> CN1CCN(CC (frequency 6818)\n", "pair 807: )c2 cc1 -> )c2cc1 (frequency 6793)\n", "pair 808: cc( cn -> cc(cn (frequency 6784)\n", "pair 809: (Cl)c (Cl)c -> (Cl)c(Cl)c (frequency 6782)\n", "pair 810: 5 CCCC -> 5CCCC (frequency 6759)\n", "pair 811: [C@H](O) [C@@H](O) -> [C@H](O)[C@@H](O) (frequency 6742)\n", "pair 812: )C2 =O -> )C2=O (frequency 6741)\n", "pair 813: ( NC(=O) -> (NC(=O) (frequency 6726)\n", "pair 814: s c1 -> sc1 (frequency 6720)\n", "pair 815: c o -> co (frequency 6712)\n", "pair 816: (C O) -> (CO) (frequency 6692)\n", "pair 817: (F)( F)C -> (F)(F)C (frequency 6690)\n", "pair 818: ncc 3 -> ncc3 (frequency 6672)\n", "pair 819: 1 CCC -> 1CCC (frequency 6669)\n", "pair 820: (C (=O) -> (C(=O) (frequency 6665)\n", "pair 821: c1ccc(cc1) C(=O)N -> c1ccc(cc1)C(=O)N (frequency 6622)\n", "pair 822: NC(=O)[C@H](CC C(=O)O) -> NC(=O)[C@H](CCC(=O)O) (frequency 6622)\n", "pair 823: [ Br -> [Br (frequency 6619)\n", "pair 824: [Br -]. -> [Br-]. (frequency 6615)\n", "pair 825: OCO c5 -> OCOc5 (frequency 6599)\n", "pair 826: c2ccc(cc 2)C -> c2ccc(cc2)C (frequency 6596)\n", "pair 827: =C (C) -> =C(C) (frequency 6587)\n", "pair 828: [C@H](C O) -> [C@H](CO) (frequency 6583)\n", "pair 829: c4 c3 -> c4c3 (frequency 6562)\n", "pair 830: cc (CC -> cc(CC (frequency 6535)\n", "pair 831: c3ccc(cc 3 -> c3ccc(cc3 (frequency 6534)\n", "pair 832: cc( OC -> cc(OC (frequency 6528)\n", "pair 833: c3 C -> c3C (frequency 6527)\n", "pair 834: c3 o -> c3o (frequency 6514)\n", "pair 835: c1ccc 2C -> c1ccc2C (frequency 6494)\n", "pair 836: )C(=O) O) -> )C(=O)O) (frequency 6493)\n", "pair 837: [C@H]( NC(=O)[C@H](C -> [C@H](NC(=O)[C@H](C (frequency 6461)\n", "pair 838: 1 =N -> 1=N (frequency 6459)\n", "pair 839: c1ccc( O) -> c1ccc(O) (frequency 6455)\n", "pair 840: =CC =C -> =CC=C (frequency 6448)\n", "pair 841: )c5 ccccc5 -> )c5ccccc5 (frequency 6441)\n", "pair 842: [C@@H]( O[C@@H] -> [C@@H](O[C@@H] (frequency 6431)\n", "pair 843: CO c1cccc(c1 -> COc1cccc(c1 (frequency 6423)\n", "pair 844: 5 CCCCC -> 5CCCCC (frequency 6415)\n", "pair 845: 4CCOCC 4 -> 4CCOCC4 (frequency 6413)\n", "pair 846: O 1 -> O1 (frequency 6410)\n", "pair 847: CO CC -> COCC (frequency 6391)\n", "pair 848: c3ccc(Cl)cc 3 -> c3ccc(Cl)cc3 (frequency 6378)\n", "pair 849: NS(=O)(=O) C -> NS(=O)(=O)C (frequency 6359)\n", "pair 850: S SC -> SSC (frequency 6355)\n", "pair 851: 4 CCN(CC -> 4CCN(CC (frequency 6352)\n", "pair 852: NC(=O) [C@@H](C -> NC(=O)[C@@H](C (frequency 6345)\n", "pair 853: COc1cc( ccc1 -> COc1cc(ccc1 (frequency 6338)\n", "pair 854: 2 C(=O) -> 2C(=O) (frequency 6331)\n", "pair 855: C(=O)N[C@@H](CC CNC(=N)N) -> C(=O)N[C@@H](CCCNC(=N)N) (frequency 6326)\n", "pair 856: c2ccccc 2)c3 -> c2ccccc2)c3 (frequency 6322)\n", "pair 857: NC(=O)[C@H](CC (=O)N -> NC(=O)[C@H](CC(=O)N (frequency 6319)\n", "pair 858: cccc 3 -> cccc3 (frequency 6317)\n", "pair 859: )c 2) -> )c2) (frequency 6317)\n", "pair 860: [C@H]( O -> [C@H](O (frequency 6316)\n", "pair 861: N 1CC -> N1CC (frequency 6314)\n", "pair 862: NC(=O) c2cc( -> NC(=O)c2cc( (frequency 6298)\n", "pair 863: c2 ) -> c2) (frequency 6293)\n", "pair 864: c3cc 4 -> c3cc4 (frequency 6289)\n", "pair 865: 1C l -> 1Cl (frequency 6276)\n", "pair 866: c1 c(C) -> c1c(C) (frequency 6262)\n", "pair 867: N 3C -> N3C (frequency 6256)\n", "pair 868: C c1cccc( -> Cc1cccc( (frequency 6249)\n", "pair 869: 3CCOCC 3 -> 3CCOCC3 (frequency 6248)\n", "pair 870: c1ccc2 c( -> c1ccc2c( (frequency 6244)\n", "pair 871: C ( -> C( (frequency 6221)\n", "pair 872: O) \\ -> O)\\ (frequency 6220)\n", "pair 873: c3 occc -> c3occc (frequency 6216)\n", "pair 874: C(=O)C (=C -> C(=O)C(=C (frequency 6214)\n", "pair 875: [C@@H] (C)CC -> [C@@H](C)CC (frequency 6210)\n", "pair 876: C l -> Cl (frequency 6198)\n", "pair 877: C [C@]1 -> C[C@]1 (frequency 6194)\n", "pair 878: #N )C -> #N)C (frequency 6194)\n", "pair 879: nc( cs -> nc(cs (frequency 6183)\n", "pair 880: F) cc( -> F)cc( (frequency 6179)\n", "pair 881: 3)c4 ccc( -> 3)c4ccc( (frequency 6179)\n", "pair 882: =C( O -> =C(O (frequency 6169)\n", "pair 883: /C / -> /C/ (frequency 6168)\n", "pair 884: 2 CCC(CC -> 2CCC(CC (frequency 6160)\n", "pair 885: = C -> =C (frequency 6152)\n", "pair 886: 1 )C2 -> 1)C2 (frequency 6146)\n", "pair 887: )C(F)(F) F -> )C(F)(F)F (frequency 6144)\n", "pair 888: NC(=O)[C@@H]( N)C -> NC(=O)[C@@H](N)C (frequency 6143)\n", "pair 889: CN2 C(=O) -> CN2C(=O) (frequency 6143)\n", "pair 890: O[C@H](CO)[C@@H](O) [C@H](O) -> O[C@H](CO)[C@@H](O)[C@H](O) (frequency 6114)\n", "pair 891: ncn c(N -> ncnc(N (frequency 6078)\n", "pair 892: 1 CCN(CC -> 1CCN(CC (frequency 6073)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 893: c3ccc(cc 3)C -> c3ccc(cc3)C (frequency 6070)\n", "pair 894: N c1n -> Nc1n (frequency 6066)\n", "pair 895: c2ccccc1 2) -> c2ccccc12) (frequency 6061)\n", "pair 896: CCN 1C -> CCN1C (frequency 6057)\n", "pair 897: )c3 ccc( -> )c3ccc( (frequency 6049)\n", "pair 898: (O) CC -> (O)CC (frequency 6037)\n", "pair 899: B r -> Br (frequency 6033)\n", "pair 900: [C@H] 6 -> [C@H]6 (frequency 6032)\n", "pair 901: cccc 2 -> cccc2 (frequency 6020)\n", "pair 902: c3ccc (C -> c3ccc(C (frequency 5996)\n", "pair 903: cn c( -> cnc( (frequency 5986)\n", "pair 904: N CCCC -> NCCCC (frequency 5984)\n", "pair 905: Cl. Cl. -> Cl.Cl. (frequency 5978)\n", "pair 906: [S +] -> [S+] (frequency 5959)\n", "pair 907: O)cc 1 -> O)cc1 (frequency 5956)\n", "pair 908: )c2 C -> )c2C (frequency 5945)\n", "pair 909: n o -> no (frequency 5923)\n", "pair 910: . OC(=O) -> .OC(=O) (frequency 5922)\n", "pair 911: C [C@H]1 -> C[C@H]1 (frequency 5920)\n", "pair 912: c1ccc( NC(=O) -> c1ccc(NC(=O) (frequency 5919)\n", "pair 913: C (C -> C(C (frequency 5915)\n", "pair 914: nn ( -> nn( (frequency 5906)\n", "pair 915: c2ccc(cc 2)c3 -> c2ccc(cc2)c3 (frequency 5903)\n", "pair 916: cc 5 -> cc5 (frequency 5901)\n", "pair 917: c3ccccc2 3 -> c3ccccc23 (frequency 5890)\n", "pair 918: (=O) O -> (=O)O (frequency 5875)\n", "pair 919: Cc1cc (C) -> Cc1cc(C) (frequency 5864)\n", "pair 920: c2 c(C) -> c2c(C) (frequency 5863)\n", "pair 921: (CC (=O)O) -> (CC(=O)O) (frequency 5847)\n", "pair 922: N CCC -> NCCC (frequency 5836)\n", "pair 923: cccc (C -> cccc(C (frequency 5808)\n", "pair 924: 4 =C -> 4=C (frequency 5806)\n", "pair 925: ccc (C)cc -> ccc(C)cc (frequency 5796)\n", "pair 926: ccccc1 4 -> ccccc14 (frequency 5783)\n", "pair 927: CCCCCCCC CCCCCCCC -> CCCCCCCCCCCCCCCC (frequency 5767)\n", "pair 928: c3ccc (C)cc -> c3ccc(C)cc (frequency 5730)\n", "pair 929: c3ccccc 3)c4 -> c3ccccc3)c4 (frequency 5725)\n", "pair 930: = CC(=O)N -> =CC(=O)N (frequency 5715)\n", "pair 931: [C@H] 7 -> [C@H]7 (frequency 5700)\n", "pair 932: [C@H] 4C -> [C@H]4C (frequency 5697)\n", "pair 933: c4cccc( c4 -> c4cccc(c4 (frequency 5696)\n", "pair 934: c5 ccc(cc -> c5ccc(cc (frequency 5693)\n", "pair 935: c1cc( ccc1 -> c1cc(ccc1 (frequency 5686)\n", "pair 936: nc( NC -> nc(NC (frequency 5674)\n", "pair 937: )cc 2) -> )cc2) (frequency 5664)\n", "pair 938: 2 CCN(C -> 2CCN(C (frequency 5637)\n", "pair 939: =C 1 -> =C1 (frequency 5627)\n", "pair 940: 6 )C -> 6)C (frequency 5619)\n", "pair 941: C(=O)N[C@@H](CC CCN -> C(=O)N[C@@H](CCCCN (frequency 5610)\n", "pair 942: [C@H]( OC(=O)C) -> [C@H](OC(=O)C) (frequency 5596)\n", "pair 943: c1ccccc1 )c2 -> c1ccccc1)c2 (frequency 5590)\n", "pair 944: )C(=O) OC -> )C(=O)OC (frequency 5590)\n", "pair 945: c1 C -> c1C (frequency 5575)\n", "pair 946: ncc 2 -> ncc2 (frequency 5569)\n", "pair 947: 1) S(=O)(=O) -> 1)S(=O)(=O) (frequency 5565)\n", "pair 948: 4 )c3 -> 4)c3 (frequency 5554)\n", "pair 949: (Cl )c1 -> (Cl)c1 (frequency 5554)\n", "pair 950: s 2) -> s2) (frequency 5523)\n", "pair 951: c3 ncc -> c3ncc (frequency 5518)\n", "pair 952: c1 3 -> c13 (frequency 5515)\n", "pair 953: CC 1 -> CC1 (frequency 5493)\n", "pair 954: c2ccc3 ccccc3 -> c2ccc3ccccc3 (frequency 5488)\n", "pair 955: c5ccccc5 ) -> c5ccccc5) (frequency 5487)\n", "pair 956: c3ccccc3 )C -> c3ccccc3)C (frequency 5486)\n", "pair 957: c2 nc3 -> c2nc3 (frequency 5485)\n", "pair 958: 3 )c( -> 3)c( (frequency 5482)\n", "pair 959: [C@@]2 (C) -> [C@@]2(C) (frequency 5469)\n", "pair 960: #N )c( -> #N)c( (frequency 5453)\n", "pair 961: n 5 -> n5 (frequency 5435)\n", "pair 962: 3CCCCC 3 -> 3CCCCC3 (frequency 5411)\n", "pair 963: ccc 3C -> ccc3C (frequency 5386)\n", "pair 964: n 3)c4 -> n3)c4 (frequency 5357)\n", "pair 965: \\C=C\\ C(=O)N -> \\C=C\\C(=O)N (frequency 5357)\n", "pair 966: CCC (C) -> CCC(C) (frequency 5357)\n", "pair 967: 1 CCCCC -> 1CCCCC (frequency 5345)\n", "pair 968: Cc1 c( -> Cc1c( (frequency 5344)\n", "pair 969: c3ccc( Br)cc -> c3ccc(Br)cc (frequency 5336)\n", "pair 970: 2 C -> 2C (frequency 5331)\n", "pair 971: CN(C) C(=O) -> CN(C)C(=O) (frequency 5326)\n", "pair 972: [C@@H] 4C -> [C@@H]4C (frequency 5320)\n", "pair 973: 3) N4 -> 3)N4 (frequency 5307)\n", "pair 974: [C@@H](O) [C@H](O) -> [C@@H](O)[C@H](O) (frequency 5302)\n", "pair 975: \\C=C /C -> \\C=C/C (frequency 5286)\n", "pair 976: c1ccc(O) cc1) -> c1ccc(O)cc1) (frequency 5274)\n", "pair 977: c4cc 5 -> c4cc5 (frequency 5271)\n", "pair 978: n cc1 -> ncc1 (frequency 5251)\n", "pair 979: cc( NC(=O) -> cc(NC(=O) (frequency 5242)\n", "pair 980: c1 c(C -> c1c(C (frequency 5236)\n", "pair 981: 3) S(=O)(=O) -> 3)S(=O)(=O) (frequency 5226)\n", "pair 982: =C 3 -> =C3 (frequency 5207)\n", "pair 983: cccc( c3 -> cccc(c3 (frequency 5196)\n", "pair 984: )cc 4 -> )cc4 (frequency 5189)\n", "pair 985: OC(F)(F) F)cc -> OC(F)(F)F)cc (frequency 5188)\n", "pair 986: 4C ) -> 4C) (frequency 5188)\n", "pair 987: n ccc( -> nccc( (frequency 5187)\n", "pair 988: c1n nc( -> c1nnc( (frequency 5181)\n", "pair 989: OC ( -> OC( (frequency 5177)\n", "pair 990: 5 CCC -> 5CCC (frequency 5177)\n", "pair 991: C OC1 -> COC1 (frequency 5172)\n", "pair 992: c1ccc( O -> c1ccc(O (frequency 5165)\n", "pair 993: C [C@H]( -> C[C@H]( (frequency 5164)\n", "pair 994: N2 CCC(CC -> N2CCC(CC (frequency 5163)\n", "pair 995: c1cc (C -> c1cc(C (frequency 5154)\n", "pair 996: nn 3 -> nn3 (frequency 5144)\n", "pair 997: [C@@H] (C)C -> [C@@H](C)C (frequency 5118)\n", "pair 998: n2 )C -> n2)C (frequency 5116)\n", "pair 999: 2) N3 -> 2)N3 (frequency 5115)\n", "pair 1000: c2ccc( Br)cc -> c2ccc(Br)cc (frequency 5114)\n", "pair 1001: [C@]3 (C) -> [C@]3(C) (frequency 5109)\n", "pair 1002: c2 o -> c2o (frequency 5089)\n", "pair 1003: ccc 2C -> ccc2C (frequency 5086)\n", "pair 1004: c3c[nH] c4ccccc3 -> c3c[nH]c4ccccc3 (frequency 5081)\n", "pair 1005: OC(=O) CC -> OC(=O)CC (frequency 5080)\n", "pair 1006: cc 2C -> cc2C (frequency 5074)\n", "pair 1007: [C@]2 (C) -> [C@]2(C) (frequency 5073)\n", "pair 1008: c5 cc( -> c5cc( (frequency 5072)\n", "pair 1009: C S(=O)(=O)N -> CS(=O)(=O)N (frequency 5062)\n", "pair 1010: =C ) -> =C) (frequency 5062)\n", "pair 1011: c2n nc( -> c2nnc( (frequency 5043)\n", "pair 1012: 4)c5 ccccc5 -> 4)c5ccccc5 (frequency 5038)\n", "pair 1013: c4ccc( O)cc -> c4ccc(O)cc (frequency 5029)\n", "pair 1014: N=C 1 -> N=C1 (frequency 5020)\n", "pair 1015: cc( ccc2 -> cc(ccc2 (frequency 5015)\n", "pair 1016: 2 )c1 -> 2)c1 (frequency 5015)\n", "pair 1017: (C)C )N -> (C)C)N (frequency 5011)\n", "pair 1018: O [C@@H]( -> O[C@@H]( (frequency 5009)\n", "pair 1019: [Na+]. [Na+]. -> [Na+].[Na+]. (frequency 4990)\n", "pair 1020: CN1 CCN(CC1)c2 -> CN1CCN(CC1)c2 (frequency 4988)\n", "pair 1021: NC(=O)[C@@H]( N) -> NC(=O)[C@@H](N) (frequency 4979)\n", "pair 1022: [C@H] (C)C -> [C@H](C)C (frequency 4970)\n", "pair 1023: (F)(F) F -> (F)(F)F (frequency 4966)\n", "pair 1024: N2 CCCC -> N2CCCC (frequency 4965)\n", "pair 1025: 2)c3 cccc -> 2)c3cccc (frequency 4949)\n", "pair 1026: c2ccc (C)cc -> c2ccc(C)cc (frequency 4946)\n", "pair 1027: O c3ccc( -> Oc3ccc( (frequency 4945)\n", "pair 1028: c1ccccc 1 -> c1ccccc1 (frequency 4934)\n", "pair 1029: \\N=C( / -> \\N=C(/ (frequency 4926)\n", "pair 1030: c1ccc( OC -> c1ccc(OC (frequency 4925)\n", "pair 1031: 1)c2 ccc( -> 1)c2ccc( (frequency 4921)\n", "pair 1032: N c1ncn -> Nc1ncn (frequency 4909)\n", "pair 1033: NC(=O)[C@H](CC C(=O)N) -> NC(=O)[C@H](CCC(=O)N) (frequency 4908)\n", "pair 1034: OC )C -> OC)C (frequency 4907)\n", "pair 1035: cc(C (=O)N -> cc(C(=O)N (frequency 4906)\n", "pair 1036: [C l -> [Cl (frequency 4906)\n", "pair 1037: C(=O) OCC -> C(=O)OCC (frequency 4901)\n", "pair 1038: (=O) =O) -> (=O)=O) (frequency 4893)\n", "pair 1039: [Cl -]. -> [Cl-]. (frequency 4889)\n", "pair 1040: n (CC -> n(CC (frequency 4885)\n", "pair 1041: c 9 -> c9 (frequency 4882)\n", "pair 1042: O 2 -> O2 (frequency 4877)\n", "pair 1043: n ccc -> nccc (frequency 4868)\n", "pair 1044: N 3CC -> N3CC (frequency 4867)\n", "pair 1045: NC(=O)[C@H](CC(=O)N ) -> NC(=O)[C@H](CC(=O)N) (frequency 4863)\n", "pair 1046: 2 =C(C -> 2=C(C (frequency 4860)\n", "pair 1047: s 4 -> s4 (frequency 4859)\n", "pair 1048: ccccc2 4 -> ccccc24 (frequency 4859)\n", "pair 1049: N )c2 -> N)c2 (frequency 4854)\n", "pair 1050: ncn c3 -> ncnc3 (frequency 4851)\n", "pair 1051: C(=O) CC -> C(=O)CC (frequency 4848)\n", "pair 1052: COc1cc (C -> COc1cc(C (frequency 4846)\n", "pair 1053: oc( cc -> oc(cc (frequency 4831)\n", "pair 1054: n2 c( -> n2c( (frequency 4806)\n", "pair 1055: 4 )cc -> 4)cc (frequency 4801)\n", "pair 1056: 4 (CC -> 4(CC (frequency 4800)\n", "pair 1057: 2 )c( -> 2)c( (frequency 4789)\n", "pair 1058: c1ccc nc1 -> c1cccnc1 (frequency 4785)\n", "pair 1059: (F)(F) F) -> (F)(F)F) (frequency 4783)\n", "pair 1060: nc 3 -> nc3 (frequency 4782)\n", "pair 1061: ccc(cc 2 -> ccc(cc2 (frequency 4782)\n", "pair 1062: (=C )C -> (=C)C (frequency 4772)\n", "pair 1063: (Cl )C -> (Cl)C (frequency 4760)\n", "pair 1064: N2 CCC -> N2CCC (frequency 4754)\n", "pair 1065: P(=O) ( -> P(=O)( (frequency 4753)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 1066: C [C@@H]( -> C[C@@H]( (frequency 4747)\n", "pair 1067: =CC(=O) C -> =CC(=O)C (frequency 4745)\n", "pair 1068: s 3) -> s3) (frequency 4731)\n", "pair 1069: cc 6 -> cc6 (frequency 4728)\n", "pair 1070: c2 occc -> c2occc (frequency 4727)\n", "pair 1071: )C(F)(F) F)cc -> )C(F)(F)F)cc (frequency 4727)\n", "pair 1072: CCC NC(=O) -> CCCNC(=O) (frequency 4722)\n", "pair 1073: 4)c5 ccccc5 -> 4)c5ccccc5 (frequency 4707)\n", "pair 1074: [n+] 2 -> [n+]2 (frequency 4704)\n", "pair 1075: c3 c(C) -> c3c(C) (frequency 4696)\n", "pair 1076: 1) C(=O)C -> 1)C(=O)C (frequency 4692)\n", "pair 1077: nc2 c1 -> nc2c1 (frequency 4677)\n", "pair 1078: )CC 2 -> )CC2 (frequency 4666)\n", "pair 1079: CCO c1ccc( -> CCOc1ccc( (frequency 4665)\n", "pair 1080: c (Cl)c -> c(Cl)c (frequency 4664)\n", "pair 1081: \\C=C(/C )\\ -> \\C=C(/C)\\ (frequency 4659)\n", "pair 1082: 1=C (C) -> 1=C(C) (frequency 4658)\n", "pair 1083: 4 )c1 -> 4)c1 (frequency 4654)\n", "pair 1084: c3cc ncc -> c3ccncc (frequency 4653)\n", "pair 1085: CC 2 -> CC2 (frequency 4653)\n", "pair 1086: O[C@H]( [C@H](O) -> O[C@H]([C@H](O) (frequency 4640)\n", "pair 1087: (O) ( -> (O)( (frequency 4639)\n", "pair 1088: COc1cc cc(C -> COc1cccc(C (frequency 4626)\n", "pair 1089: 4CC 4 -> 4CC4 (frequency 4621)\n", "pair 1090: = [N+] -> =[N+] (frequency 4613)\n", "pair 1091: c( F)cc -> c(F)cc (frequency 4606)\n", "pair 1092: [C@@H] 6 -> [C@@H]6 (frequency 4599)\n", "pair 1093: )c2ccccc 2 -> )c2ccccc2 (frequency 4599)\n", "pair 1094: CC(C)C [C@H]( -> CC(C)C[C@H]( (frequency 4598)\n", "pair 1095: CC(C)(C) O -> CC(C)(C)O (frequency 4595)\n", "pair 1096: c3cccc (Cl)c3 -> c3cccc(Cl)c3 (frequency 4593)\n", "pair 1097: (C)(C)C )C -> (C)(C)C)C (frequency 4593)\n", "pair 1098: nn 1 -> nn1 (frequency 4580)\n", "pair 1099: =C 2 -> =C2 (frequency 4579)\n", "pair 1100: C(=O)N CC(=O)N -> C(=O)NCC(=O)N (frequency 4576)\n", "pair 1101: C [C@@H]1CC -> C[C@@H]1CC (frequency 4574)\n", "pair 1102: CN 4 -> CN4 (frequency 4565)\n", "pair 1103: C c1ccc(cc1 -> Cc1ccc(cc1 (frequency 4564)\n", "pair 1104: c3 nc( -> c3nc( (frequency 4562)\n", "pair 1105: 2) S(=O)(=O)N -> 2)S(=O)(=O)N (frequency 4560)\n", "pair 1106: c3ccc(F)cc 3 -> c3ccc(F)cc3 (frequency 4559)\n", "pair 1107: ccc 1C -> ccc1C (frequency 4552)\n", "pair 1108: [C@@H]1 O -> [C@@H]1O (frequency 4548)\n", "pair 1109: )cc 4 -> )cc4 (frequency 4548)\n", "pair 1110: CC(C) O -> CC(C)O (frequency 4546)\n", "pair 1111: OC(=O) C -> OC(=O)C (frequency 4537)\n", "pair 1112: c2ccc3 OCO -> c2ccc3OCO (frequency 4535)\n", "pair 1113: 3)c4 ccc(cc -> 3)c4ccc(cc (frequency 4529)\n", "pair 1114: c2n c3ccccc3 -> c2nc3ccccc3 (frequency 4528)\n", "pair 1115: c5 cccc -> c5cccc (frequency 4526)\n", "pair 1116: O) [C@H](O) -> O)[C@H](O) (frequency 4520)\n", "pair 1117: CC(C) (C)C -> CC(C)(C)C (frequency 4516)\n", "pair 1118: C(=O)N [C@@H](C) -> C(=O)N[C@@H](C) (frequency 4511)\n", "pair 1119: OC )c3 -> OC)c3 (frequency 4504)\n", "pair 1120: =CC(=O) O -> =CC(=O)O (frequency 4498)\n", "pair 1121: [C@@]4 (C) -> [C@@]4(C) (frequency 4488)\n", "pair 1122: O=C (CC -> O=C(CC (frequency 4488)\n", "pair 1123: C ) -> C) (frequency 4487)\n", "pair 1124: CN CC -> CNCC (frequency 4485)\n", "pair 1125: )CC 1 -> )CC1 (frequency 4483)\n", "pair 1126: n 3C -> n3C (frequency 4479)\n", "pair 1127: CC CN(CC -> CCCN(CC (frequency 4469)\n", "pair 1128: cc cc1 -> cccc1 (frequency 4468)\n", "pair 1129: NC(=O) \\C=C\\ -> NC(=O)\\C=C\\ (frequency 4467)\n", "pair 1130: O) c3 -> O)c3 (frequency 4461)\n", "pair 1131: nn 2 -> nn2 (frequency 4458)\n", "pair 1132: O [C@@H]1 -> O[C@@H]1 (frequency 4456)\n", "pair 1133: [C@@H] 7 -> [C@@H]7 (frequency 4444)\n", "pair 1134: 5 =O) -> 5=O) (frequency 4443)\n", "pair 1135: c2ccc( O -> c2ccc(O (frequency 4437)\n", "pair 1136: N(C (=O)C -> N(C(=O)C (frequency 4435)\n", "pair 1137: NC(=O) CO -> NC(=O)CO (frequency 4431)\n", "pair 1138: c1 o -> c1o (frequency 4427)\n", "pair 1139: [C@]1 2C -> [C@]12C (frequency 4421)\n", "pair 1140: [C@]1 (C) -> [C@]1(C) (frequency 4418)\n", "pair 1141: c3ccc4 OCO -> c3ccc4OCO (frequency 4411)\n", "pair 1142: 4 =O -> 4=O (frequency 4411)\n", "pair 1143: N=C 2 -> N=C2 (frequency 4397)\n", "pair 1144: c1 )C(=O)N -> c1)C(=O)N (frequency 4368)\n", "pair 1145: 4CCCCC 4 -> 4CCCCC4 (frequency 4365)\n", "pair 1146: ([O-] ) -> ([O-]) (frequency 4359)\n", "pair 1147: c2ccc(O)cc 2) -> c2ccc(O)cc2) (frequency 4355)\n", "pair 1148: [nH] cn -> [nH]cn (frequency 4351)\n", "pair 1149: c3ccc( OC)cc -> c3ccc(OC)cc (frequency 4350)\n", "pair 1150: CN1 C(=O)C -> CN1C(=O)C (frequency 4350)\n", "pair 1151: NC(=O) CN -> NC(=O)CN (frequency 4334)\n", "pair 1152: c3ccc4 ccccc4 -> c3ccc4ccccc4 (frequency 4332)\n", "pair 1153: Cc1cc (C -> Cc1cc(C (frequency 4332)\n", "pair 1154: c2ccc(cc2) S(=O)(=O)N -> c2ccc(cc2)S(=O)(=O)N (frequency 4328)\n", "pair 1155: O [C@H]1 -> O[C@H]1 (frequency 4322)\n", "pair 1156: %1 1 -> %11 (frequency 4305)\n", "pair 1157: c3ccc(Cl)cc 3 -> c3ccc(Cl)cc3 (frequency 4303)\n", "pair 1158: c2 s -> c2s (frequency 4299)\n", "pair 1159: N (C)C) -> N(C)C) (frequency 4298)\n", "pair 1160: CC(=O) O) -> CC(=O)O) (frequency 4297)\n", "pair 1161: N=C( N) -> N=C(N) (frequency 4292)\n", "pair 1162: ) [N+](=O)[O-] -> )[N+](=O)[O-] (frequency 4292)\n", "pair 1163: 2)c3 ccc4 -> 2)c3ccc4 (frequency 4289)\n", "pair 1164: c7 ccccc7 -> c7ccccc7 (frequency 4283)\n", "pair 1165: [ I -> [I (frequency 4257)\n", "pair 1166: c3 c(O) -> c3c(O) (frequency 4256)\n", "pair 1167: [C@@H](O) CC -> [C@@H](O)CC (frequency 4243)\n", "pair 1168: 3 CCN(C -> 3CCN(C (frequency 4240)\n", "pair 1169: c2c[nH] c3ccccc23) -> c2c[nH]c3ccccc23) (frequency 4233)\n", "pair 1170: c3ccccc 3)c4ccccc4 -> c3ccccc3)c4ccccc4 (frequency 4227)\n", "pair 1171: [I -]. -> [I-]. (frequency 4227)\n", "pair 1172: = CC(=O)NC -> =CC(=O)NC (frequency 4223)\n", "pair 1173: 3) C(=O)C -> 3)C(=O)C (frequency 4213)\n", "pair 1174: [O-] ) -> [O-]) (frequency 4202)\n", "pair 1175: NC(=O)C 1 -> NC(=O)C1 (frequency 4190)\n", "pair 1176: c4ccc (C)cc -> c4ccc(C)cc (frequency 4187)\n", "pair 1177: (C 2) -> (C2) (frequency 4187)\n", "pair 1178: c4ccc(cc 4 -> c4ccc(cc4 (frequency 4185)\n", "pair 1179: COc1ccc(cc1 )C2 -> COc1ccc(cc1)C2 (frequency 4170)\n", "pair 1180: C(F)(F) F -> C(F)(F)F (frequency 4170)\n", "pair 1181: \\C(=C ( -> \\C(=C( (frequency 4163)\n", "pair 1182: 1) N -> 1)N (frequency 4162)\n", "pair 1183: N(CC (=O)N -> N(CC(=O)N (frequency 4157)\n", "pair 1184: 3 )c5 -> 3)c5 (frequency 4157)\n", "pair 1185: 1)c2 ccccc -> 1)c2ccccc (frequency 4151)\n", "pair 1186: c4ccccc3 4 -> c4ccccc34 (frequency 4150)\n", "pair 1187: c3ccccc 13 -> c3ccccc13 (frequency 4150)\n", "pair 1188: cc nc3 -> ccnc3 (frequency 4147)\n", "pair 1189: CCCC 1 -> CCCC1 (frequency 4142)\n", "pair 1190: 3)c4 cccc -> 3)c4cccc (frequency 4140)\n", "pair 1191: Cc1 cn -> Cc1cn (frequency 4139)\n", "pair 1192: C SCC -> CSCC (frequency 4138)\n", "pair 1193: c5 cccc( -> c5cccc( (frequency 4136)\n", "pair 1194: (=N) N -> (=N)N (frequency 4133)\n", "pair 1195: n 4) -> n4) (frequency 4132)\n", "pair 1196: [C@H] 4CC -> [C@H]4CC (frequency 4128)\n", "pair 1197: 2=O) cc1 -> 2=O)cc1 (frequency 4125)\n", "pair 1198: c4cc ncc -> c4ccncc (frequency 4123)\n", "pair 1199: nc 2 -> nc2 (frequency 4109)\n", "pair 1200: )c3 ccc(cc -> )c3ccc(cc (frequency 4105)\n", "pair 1201: c4 c[nH] -> c4c[nH] (frequency 4099)\n", "pair 1202: n 6 -> n6 (frequency 4093)\n", "pair 1203: Cl c1ccc(C -> Clc1ccc(C (frequency 4089)\n", "pair 1204: )c(OC )c1 -> )c(OC)c1 (frequency 4088)\n", "pair 1205: )c3 ccccc3 -> )c3ccccc3 (frequency 4086)\n", "pair 1206: [ H] -> [H] (frequency 4080)\n", "pair 1207: )c (Cl)c1 -> )c(Cl)c1 (frequency 4078)\n", "pair 1208: s c4 -> sc4 (frequency 4076)\n", "pair 1209: N [C@@H](C -> N[C@@H](C (frequency 4075)\n", "pair 1210: CCN(CC )CC -> CCN(CC)CC (frequency 4075)\n", "pair 1211: NC(=O) [C@@H](CC -> NC(=O)[C@@H](CC (frequency 4071)\n", "pair 1212: NC(=O)C ) -> NC(=O)C) (frequency 4059)\n", "pair 1213: O c1ccc2 -> Oc1ccc2 (frequency 4056)\n", "pair 1214: [C@] 6 -> [C@]6 (frequency 4054)\n", "pair 1215: c2cc (C) -> c2cc(C) (frequency 4044)\n", "pair 1216: (CC (=O) -> (CC(=O) (frequency 4044)\n", "pair 1217: N3 CCCC -> N3CCCC (frequency 4038)\n", "pair 1218: 3) C(=O)NC -> 3)C(=O)NC (frequency 4031)\n", "pair 1219: F c1ccccc1 -> Fc1ccccc1 (frequency 4027)\n", "pair 1220: [C@@H]4 [C@@]5 -> [C@@H]4[C@@]5 (frequency 4023)\n", "pair 1221: nc1 2 -> nc12 (frequency 4018)\n", "pair 1222: Cc1 nc( -> Cc1nc( (frequency 4018)\n", "pair 1223: CC [C@H]1 -> CC[C@H]1 (frequency 4013)\n", "pair 1224: 2 = -> 2= (frequency 4008)\n", "pair 1225: O = -> O= (frequency 4005)\n", "pair 1226: F)c 3 -> F)c3 (frequency 4002)\n", "pair 1227: N2 C(=O)C -> N2C(=O)C (frequency 3989)\n", "pair 1228: F c1ccc(C -> Fc1ccc(C (frequency 3980)\n", "pair 1229: c1ccc(Cl)cc 1 -> c1ccc(Cl)cc1 (frequency 3977)\n", "pair 1230: 2CC CN(C -> 2CCCN(C (frequency 3977)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 1231: O [C@@H]2 -> O[C@@H]2 (frequency 3974)\n", "pair 1232: NC(=O)[C@H](C c1ccccc1) -> NC(=O)[C@H](Cc1ccccc1) (frequency 3972)\n", "pair 1233: CC 1CC -> CC1CC (frequency 3972)\n", "pair 1234: c3cc (C) -> c3cc(C) (frequency 3969)\n", "pair 1235: ) [N+](=O)[O-] -> )[N+](=O)[O-] (frequency 3962)\n", "pair 1236: c1 O -> c1O (frequency 3959)\n", "pair 1237: c2ccc( OC -> c2ccc(OC (frequency 3954)\n", "pair 1238: CCCC (=O)N -> CCCC(=O)N (frequency 3951)\n", "pair 1239: occc 4 -> occc4 (frequency 3942)\n", "pair 1240: c2ccc( N -> c2ccc(N (frequency 3940)\n", "pair 1241: COc1cc cc2 -> COc1cccc2 (frequency 3938)\n", "pair 1242: c5 ccc(F)cc -> c5ccc(F)cc (frequency 3929)\n", "pair 1243: OCC 1 -> OCC1 (frequency 3927)\n", "pair 1244: O [C@@H](C -> O[C@@H](C (frequency 3927)\n", "pair 1245: =C (C)C -> =C(C)C (frequency 3927)\n", "pair 1246: cc( nn -> cc(nn (frequency 3925)\n", "pair 1247: =C( N -> =C(N (frequency 3917)\n", "pair 1248: c( NC -> c(NC (frequency 3916)\n", "pair 1249: c2 c(O) -> c2c(O) (frequency 3913)\n", "pair 1250: [C@H] 8 -> [C@H]8 (frequency 3913)\n", "pair 1251: 3C l -> 3Cl (frequency 3912)\n", "pair 1252: 2)c3 ccc(Cl)cc -> 2)c3ccc(Cl)cc (frequency 3912)\n", "pair 1253: N2CCN(CC 2)C(=O) -> N2CCN(CC2)C(=O) (frequency 3911)\n", "pair 1254: c2cc ncc -> c2ccncc (frequency 3904)\n", "pair 1255: )C 3 -> )C3 (frequency 3902)\n", "pair 1256: # CC -> #CC (frequency 3897)\n", "pair 1257: ) n2 -> )n2 (frequency 3891)\n", "pair 1258: 4 )c( -> 4)c( (frequency 3886)\n", "pair 1259: F . -> F. (frequency 3881)\n", "pair 1260: c4ccc nc4 -> c4cccnc4 (frequency 3878)\n", "pair 1261: Cl c1ccccc1 -> Clc1ccccc1 (frequency 3877)\n", "pair 1262: OCC (=O) -> OCC(=O) (frequency 3872)\n", "pair 1263: nc2 C -> nc2C (frequency 3871)\n", "pair 1264: CC(=O) O -> CC(=O)O (frequency 3868)\n", "pair 1265: [C@@H]( N) -> [C@@H](N) (frequency 3863)\n", "pair 1266: ccc1 2 -> ccc12 (frequency 3862)\n", "pair 1267: c1ccc (C) -> c1ccc(C) (frequency 3858)\n", "pair 1268: co cc -> cocc (frequency 3856)\n", "pair 1269: c2ccc( OC)cc -> c2ccc(OC)cc (frequency 3855)\n", "pair 1270: [C@@H]( [C@@H](C)O) -> [C@@H]([C@@H](C)O) (frequency 3850)\n", "pair 1271: n c5ccccc5 -> nc5ccccc5 (frequency 3844)\n", "pair 1272: CC1 =N -> CC1=N (frequency 3842)\n", "pair 1273: 3CC 4CC -> 3CC4CC (frequency 3832)\n", "pair 1274: c2cc( ccc2 -> c2cc(ccc2 (frequency 3828)\n", "pair 1275: )c4 ccc( -> )c4ccc( (frequency 3822)\n", "pair 1276: OCC CN -> OCCCN (frequency 3811)\n", "pair 1277: (=O)O) C(=O) -> (=O)O)C(=O) (frequency 3809)\n", "pair 1278: =C(C) C(=O)NC -> =C(C)C(=O)NC (frequency 3808)\n", "pair 1279: n c3ccccc3 -> nc3ccccc3 (frequency 3801)\n", "pair 1280: Cc1 o -> Cc1o (frequency 3801)\n", "pair 1281: cc(OC)c1 OC -> cc(OC)c1OC (frequency 3800)\n", "pair 1282: S(=O)(=O) C -> S(=O)(=O)C (frequency 3797)\n", "pair 1283: n c6 -> nc6 (frequency 3791)\n", "pair 1284: CCOC(=O)C 1 -> CCOC(=O)C1 (frequency 3788)\n", "pair 1285: F) c1 -> F)c1 (frequency 3772)\n", "pair 1286: c2ccc( NC(=O) -> c2ccc(NC(=O) (frequency 3769)\n", "pair 1287: CN3 C(=O) -> CN3C(=O) (frequency 3769)\n", "pair 1288: [C@H](C) O -> [C@H](C)O (frequency 3766)\n", "pair 1289: Br . -> Br. (frequency 3763)\n", "pair 1290: C \\C(=N/ -> C\\C(=N/ (frequency 3762)\n", "pair 1291: N2CC OCC -> N2CCOCC (frequency 3761)\n", "pair 1292: N(CC C -> N(CCC (frequency 3760)\n", "pair 1293: c2cc (Cl) -> c2cc(Cl) (frequency 3757)\n", "pair 1294: OC(=O)C )C -> OC(=O)C)C (frequency 3753)\n", "pair 1295: C c1ccc(cc1)c2 -> Cc1ccc(cc1)c2 (frequency 3753)\n", "pair 1296: [C@@]2 (CC -> [C@@]2(CC (frequency 3747)\n", "pair 1297: 3)c4 ccc(F)cc -> 3)c4ccc(F)cc (frequency 3746)\n", "pair 1298: Cl c1ccc2 -> Clc1ccc2 (frequency 3742)\n", "pair 1299: #N )c2 -> #N)c2 (frequency 3735)\n", "pair 1300: [C@@H]( OC(=O)C) -> [C@@H](OC(=O)C) (frequency 3734)\n", "pair 1301: c3 nn -> c3nn (frequency 3725)\n", "pair 1302: (C)C )C(=O) -> (C)C)C(=O) (frequency 3715)\n", "pair 1303: \\N=C / -> \\N=C/ (frequency 3712)\n", "pair 1304: 5 )N -> 5)N (frequency 3712)\n", "pair 1305: c(N) ncn -> c(N)ncn (frequency 3711)\n", "pair 1306: )C(=O)N[C@@H](CC CCN -> )C(=O)N[C@@H](CCCCN (frequency 3710)\n", "pair 1307: c3 c(C -> c3c(C (frequency 3707)\n", "pair 1308: c1c[nH] c2ccccc12) -> c1c[nH]c2ccccc12) (frequency 3704)\n", "pair 1309: NC(=O)C 2 -> NC(=O)C2 (frequency 3704)\n", "pair 1310: 3) S(=O)(=O)N -> 3)S(=O)(=O)N (frequency 3699)\n", "pair 1311: [C@H]( N)C -> [C@H](N)C (frequency 3689)\n", "pair 1312: c1 oc( -> c1oc( (frequency 3685)\n", "pair 1313: c5 ccc(Cl)cc -> c5ccc(Cl)cc (frequency 3684)\n", "pair 1314: CCCC O -> CCCCO (frequency 3683)\n", "pair 1315: ccccc 8 -> ccccc8 (frequency 3668)\n", "pair 1316: 1=O) C -> 1=O)C (frequency 3668)\n", "pair 1317: 2) n3 -> 2)n3 (frequency 3667)\n", "pair 1318: c4cccc 5 -> c4cccc5 (frequency 3664)\n", "pair 1319: c1cc cc -> c1cccc (frequency 3661)\n", "pair 1320: NC(=O) CN2 -> NC(=O)CN2 (frequency 3659)\n", "pair 1321: c %2 -> c%2 (frequency 3658)\n", "pair 1322: ) C -> )C (frequency 3658)\n", "pair 1323: F c1ccc(cc1) -> Fc1ccc(cc1) (frequency 3655)\n", "pair 1324: 2CCN(CC 2)c3 -> 2CCN(CC2)c3 (frequency 3651)\n", "pair 1325: F C -> FC (frequency 3649)\n", "pair 1326: )c 8 -> )c8 (frequency 3649)\n", "pair 1327: c1cccc(c1 )N -> c1cccc(c1)N (frequency 3644)\n", "pair 1328: S 1 -> S1 (frequency 3643)\n", "pair 1329: )cc 1Cl -> )cc1Cl (frequency 3642)\n", "pair 1330: % 4 -> %4 (frequency 3640)\n", "pair 1331: 5CCOCC 5 -> 5CCOCC5 (frequency 3639)\n", "pair 1332: CC(=O)N 1 -> CC(=O)N1 (frequency 3631)\n", "pair 1333: n2 cc -> n2cc (frequency 3629)\n", "pair 1334: 1 / -> 1/ (frequency 3623)\n", "pair 1335: c2 ncc -> c2ncc (frequency 3614)\n", "pair 1336: ccc nc3 -> cccnc3 (frequency 3606)\n", "pair 1337: O . -> O. (frequency 3603)\n", "pair 1338: Cc1cc 2 -> Cc1cc2 (frequency 3598)\n", "pair 1339: [C@@]3 (C) -> [C@@]3(C) (frequency 3595)\n", "pair 1340: COc1ccc2 c( -> COc1ccc2c( (frequency 3590)\n", "pair 1341: c3n c4ccccc4 -> c3nc4ccccc4 (frequency 3587)\n", "pair 1342: CC (N -> CC(N (frequency 3587)\n", "pair 1343: c1ccc( Nc2 -> c1ccc(Nc2 (frequency 3586)\n", "pair 1344: nc 4 -> nc4 (frequency 3583)\n", "pair 1345: nc( O) -> nc(O) (frequency 3575)\n", "pair 1346: 7 ) -> 7) (frequency 3571)\n", "pair 1347: )cc 1) -> )cc1) (frequency 3570)\n", "pair 1348: n c1 -> nc1 (frequency 3565)\n", "pair 1349: \\ C(=O)N -> \\C(=O)N (frequency 3564)\n", "pair 1350: C [C@@H](O) -> C[C@@H](O) (frequency 3563)\n", "pair 1351: Br )c( -> Br)c( (frequency 3563)\n", "pair 1352: [N -] -> [N-] (frequency 3560)\n", "pair 1353: F )c5 -> F)c5 (frequency 3556)\n", "pair 1354: CN 2C -> CN2C (frequency 3554)\n", "pair 1355: ccccc3 4 -> ccccc34 (frequency 3553)\n", "pair 1356: CCC ( -> CCC( (frequency 3552)\n", "pair 1357: CC1 =O) -> CC1=O) (frequency 3551)\n", "pair 1358: (CC ) -> (CC) (frequency 3546)\n", "pair 1359: c4 C -> c4C (frequency 3537)\n", "pair 1360: [C@@] (C)(C -> [C@@](C)(C (frequency 3535)\n", "pair 1361: Cc1 nn -> Cc1nn (frequency 3534)\n", "pair 1362: c4ccccc4 )CC -> c4ccccc4)CC (frequency 3525)\n", "pair 1363: CN1 C(=O)N(C -> CN1C(=O)N(C (frequency 3524)\n", "pair 1364: COc1ccc(cc1 OC -> COc1ccc(cc1OC (frequency 3522)\n", "pair 1365: 2)C 3 -> 2)C3 (frequency 3519)\n", "pair 1366: (C) cc3 -> (C)cc3 (frequency 3519)\n", "pair 1367: n1 )C -> n1)C (frequency 3518)\n", "pair 1368: C(=O)O) C -> C(=O)O)C (frequency 3518)\n", "pair 1369: c1 )C -> c1)C (frequency 3517)\n", "pair 1370: N2 CCN(C -> N2CCN(C (frequency 3517)\n", "pair 1371: c1 c(O) -> c1c(O) (frequency 3513)\n", "pair 1372: cc( N -> cc(N (frequency 3506)\n", "pair 1373: c4ccccc4 )C -> c4ccccc4)C (frequency 3498)\n", "pair 1374: NC (=S) -> NC(=S) (frequency 3495)\n", "pair 1375: Cc1ccc(cc1) S(=O)(=O)N -> Cc1ccc(cc1)S(=O)(=O)N (frequency 3494)\n", "pair 1376: 2CCN(CC 2)C(=O) -> 2CCN(CC2)C(=O) (frequency 3490)\n", "pair 1377: COc1ccc(cc1 )C -> COc1ccc(cc1)C (frequency 3486)\n", "pair 1378: n2 )cc1 -> n2)cc1 (frequency 3485)\n", "pair 1379: cc( cc1 -> cc(cc1 (frequency 3483)\n", "pair 1380: ccc 6 -> ccc6 (frequency 3480)\n", "pair 1381: [nH] 2 -> [nH]2 (frequency 3476)\n", "pair 1382: nc2 c1 -> nc2c1 (frequency 3473)\n", "pair 1383: 3)c4 cccc( -> 3)c4cccc( (frequency 3472)\n", "pair 1384: c2ccc(Cl)cc 2) -> c2ccc(Cl)cc2) (frequency 3467)\n", "pair 1385: c3ccccc 3)c4ccccc4 -> c3ccccc3)c4ccccc4 (frequency 3465)\n", "pair 1386: O=C 1C -> O=C1C (frequency 3463)\n", "pair 1387: OC (C)(C)C -> OC(C)(C)C (frequency 3461)\n", "pair 1388: CCN(CC 1)C(=O) -> CCN(CC1)C(=O) (frequency 3460)\n", "pair 1389: [C@@H]( OC(=O) -> [C@@H](OC(=O) (frequency 3458)\n", "pair 1390: c2ccc(cc 2)C(=O)N -> c2ccc(cc2)C(=O)N (frequency 3447)\n", "pair 1391: )c(C )c1 -> )c(C)c1 (frequency 3440)\n", "pair 1392: c2ccccc 2)c3ccccc3 -> c2ccccc2)c3ccccc3 (frequency 3439)\n", "pair 1393: C(=O)N[C@@H](CC C(=O)O) -> C(=O)N[C@@H](CCC(=O)O) (frequency 3438)\n", "pair 1394: Cc1 onc( -> Cc1onc( (frequency 3437)\n", "pair 1395: c4ccc(cc 4)C -> c4ccc(cc4)C (frequency 3432)\n", "pair 1396: N 3CCOCC -> N3CCOCC (frequency 3429)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 1397: [C@@H] 5C -> [C@@H]5C (frequency 3425)\n", "pair 1398: ( nn -> (nn (frequency 3423)\n", "pair 1399: O=C( NC -> O=C(NC (frequency 3422)\n", "pair 1400: (=C ( -> (=C( (frequency 3422)\n", "pair 1401: cc(C) c1 -> cc(C)c1 (frequency 3420)\n", "pair 1402: CN(C (=O) -> CN(C(=O) (frequency 3419)\n", "pair 1403: [C@H](C c1ccccc1) -> [C@H](Cc1ccccc1) (frequency 3417)\n", "pair 1404: c3cc (Cl) -> c3cc(Cl) (frequency 3405)\n", "pair 1405: )c n1 -> )cn1 (frequency 3402)\n", "pair 1406: CO P(=O)(O) -> COP(=O)(O) (frequency 3393)\n", "pair 1407: C [N+] -> C[N+] (frequency 3393)\n", "pair 1408: CCCC CCC -> CCCCCCC (frequency 3392)\n", "pair 1409: c1 s -> c1s (frequency 3387)\n", "pair 1410: c6 ccccc5 -> c6ccccc5 (frequency 3385)\n", "pair 1411: (C) (C)CC -> (C)(C)CC (frequency 3381)\n", "pair 1412: nn c1 -> nnc1 (frequency 3380)\n", "pair 1413: cc( F) -> cc(F) (frequency 3376)\n", "pair 1414: 4 )C2 -> 4)C2 (frequency 3375)\n", "pair 1415: #N )c3 -> #N)c3 (frequency 3373)\n", "pair 1416: NC(=O)[C@H](C c2ccccc2) -> NC(=O)[C@H](Cc2ccccc2) (frequency 3368)\n", "pair 1417: c %10 -> c%10 (frequency 3365)\n", "pair 1418: 3 )c2 -> 3)c2 (frequency 3363)\n", "pair 1419: c5ccc 6 -> c5ccc6 (frequency 3361)\n", "pair 1420: [S i -> [Si (frequency 3358)\n", "pair 1421: F )c1 -> F)c1 (frequency 3357)\n", "pair 1422: CC(=O) C -> CC(=O)C (frequency 3355)\n", "pair 1423: (C)C)C(=O)N [C@@H](C -> (C)C)C(=O)N[C@@H](C (frequency 3349)\n", "pair 1424: [C@]1 2C -> [C@]12C (frequency 3348)\n", "pair 1425: [C@@H]( N)C -> [C@@H](N)C (frequency 3345)\n", "pair 1426: CO C(=O)N -> COC(=O)N (frequency 3344)\n", "pair 1427: cccc( c2 -> cccc(c2 (frequency 3343)\n", "pair 1428: .OC(=O) C(=O)O -> .OC(=O)C(=O)O (frequency 3342)\n", "pair 1429: c 5 -> c5 (frequency 3340)\n", "pair 1430: n oc( -> noc( (frequency 3337)\n", "pair 1431: c3ccc(Cl)cc 3) -> c3ccc(Cl)cc3) (frequency 3337)\n", "pair 1432: CC1 =C(C -> CC1=C(C (frequency 3337)\n", "pair 1433: n3 )C -> n3)C (frequency 3335)\n", "pair 1434: CN1 CCC -> CN1CCC (frequency 3334)\n", "pair 1435: [C@H]3 O) -> [C@H]3O) (frequency 3331)\n", "pair 1436: c2ccccc2C l -> c2ccccc2Cl (frequency 3329)\n", "pair 1437: c1n c2ccccc2 -> c1nc2ccccc2 (frequency 3329)\n", "pair 1438: (Cl)c 3 -> (Cl)c3 (frequency 3325)\n", "pair 1439: ccc1 O -> ccc1O (frequency 3322)\n", "pair 1440: OC (C)(C) -> OC(C)(C) (frequency 3322)\n", "pair 1441: 3)c4 ccc(Cl)cc -> 3)c4ccc(Cl)cc (frequency 3319)\n", "pair 1442: c3 s -> c3s (frequency 3316)\n", "pair 1443: [Si ] -> [Si] (frequency 3315)\n", "pair 1444: 1)c2 ccc(cc -> 1)c2ccc(cc (frequency 3311)\n", "pair 1445: c1cn c( -> c1cnc( (frequency 3310)\n", "pair 1446: NC(=O)[C@@H]( NC(=O) -> NC(=O)[C@@H](NC(=O) (frequency 3307)\n", "pair 1447: 2)c3ccccc 3) -> 2)c3ccccc3) (frequency 3304)\n", "pair 1448: C[C@]1 2CC -> C[C@]12CC (frequency 3298)\n", "pair 1449: 3CCCCC 3) -> 3CCCCC3) (frequency 3295)\n", "pair 1450: c3 cc2 -> c3cc2 (frequency 3287)\n", "pair 1451: c4 o -> c4o (frequency 3280)\n", "pair 1452: NC 2 -> NC2 (frequency 3280)\n", "pair 1453: n2cn c3c( -> n2cnc3c( (frequency 3277)\n", "pair 1454: [C@H]1 O -> [C@H]1O (frequency 3276)\n", "pair 1455: c1 2) -> c12) (frequency 3274)\n", "pair 1456: F)c 2 -> F)c2 (frequency 3273)\n", "pair 1457: s 1) -> s1) (frequency 3272)\n", "pair 1458: [C@H]( OC -> [C@H](OC (frequency 3272)\n", "pair 1459: c3ccc(F)cc 3 -> c3ccc(F)cc3 (frequency 3271)\n", "pair 1460: [C@H]1CC [C@H]2 -> [C@H]1CC[C@H]2 (frequency 3267)\n", "pair 1461: 3 CCC(CC -> 3CCC(CC (frequency 3262)\n", "pair 1462: CCO c1ccccc1 -> CCOc1ccccc1 (frequency 3259)\n", "pair 1463: CC1 (C)CC -> CC1(C)CC (frequency 3252)\n", "pair 1464: NC (=N -> NC(=N (frequency 3245)\n", "pair 1465: CCN ( -> CCN( (frequency 3245)\n", "pair 1466: (=C 1C -> (=C1C (frequency 3243)\n", "pair 1467: c1 [nH] -> c1[nH] (frequency 3241)\n", "pair 1468: 4 =N -> 4=N (frequency 3241)\n", "pair 1469: cc( c2 -> cc(c2 (frequency 3240)\n", "pair 1470: 3CCCC 3 -> 3CCCC3 (frequency 3238)\n", "pair 1471: O c1cc( -> Oc1cc( (frequency 3235)\n", "pair 1472: n2 nc( -> n2nc( (frequency 3231)\n", "pair 1473: CN(CC (=O)N -> CN(CC(=O)N (frequency 3226)\n", "pair 1474: c1cccc(c1 )C(=O)N -> c1cccc(c1)C(=O)N (frequency 3225)\n", "pair 1475: 7 C -> 7C (frequency 3219)\n", "pair 1476: (=C 1 -> (=C1 (frequency 3219)\n", "pair 1477: OC 2 -> OC2 (frequency 3205)\n", "pair 1478: =[N+] = -> =[N+]= (frequency 3205)\n", "pair 1479: NCC CN -> NCCCN (frequency 3204)\n", "pair 1480: 4 )c2 -> 4)c2 (frequency 3201)\n", "pair 1481: C(=O)C (= -> C(=O)C(= (frequency 3195)\n", "pair 1482: NC(=O) N(C -> NC(=O)N(C (frequency 3194)\n", "pair 1483: 2C 1=O) -> 2C1=O) (frequency 3191)\n", "pair 1484: CC[C@H](C) [C@H]( -> CC[C@H](C)[C@H]( (frequency 3188)\n", "pair 1485: c( OC -> c(OC (frequency 3187)\n", "pair 1486: cccc 4 -> cccc4 (frequency 3183)\n", "pair 1487: c3ccccc3C 2=O) -> c3ccccc3C2=O) (frequency 3181)\n", "pair 1488: NC(=N) N -> NC(=N)N (frequency 3181)\n", "pair 1489: CC (= -> CC(= (frequency 3181)\n", "pair 1490: NC 2=O) -> NC2=O) (frequency 3179)\n", "pair 1491: O P(=O) -> OP(=O) (frequency 3176)\n", "pair 1492: N=C (C -> N=C(C (frequency 3174)\n", "pair 1493: C(=O)N 2 -> C(=O)N2 (frequency 3173)\n", "pair 1494: 5 )cc1 -> 5)cc1 (frequency 3173)\n", "pair 1495: CC S -> CCS (frequency 3169)\n", "pair 1496: c2cccc3 ccccc2 -> c2cccc3ccccc2 (frequency 3166)\n", "pair 1497: c3ccc (Cl)c -> c3ccc(Cl)c (frequency 3163)\n", "pair 1498: c2ccc3OCO c3c2 -> c2ccc3OCOc3c2 (frequency 3161)\n", "pair 1499: N3 CCCCC -> N3CCCCC (frequency 3160)\n", "pair 1500: CCN1 C(=O) -> CCN1C(=O) (frequency 3160)\n", "pair 1501: NC(=O)[C@H](CC CN=C(N)N) -> NC(=O)[C@H](CCCN=C(N)N) (frequency 3156)\n", "pair 1502: 5 CCN(CC -> 5CCN(CC (frequency 3152)\n", "pair 1503: (C 1) -> (C1) (frequency 3152)\n", "pair 1504: =CC (=NC -> =CC(=NC (frequency 3149)\n", "pair 1505: 5 )C(=O)N -> 5)C(=O)N (frequency 3146)\n", "pair 1506: OC C -> OCC (frequency 3143)\n", "pair 1507: )C 1 -> )C1 (frequency 3143)\n", "pair 1508: CC(C)C [C@H](NC(=O) -> CC(C)C[C@H](NC(=O) (frequency 3136)\n", "pair 1509: CC 2 -> CC2 (frequency 3131)\n", "pair 1510: n3 cn -> n3cn (frequency 3129)\n", "pair 1511: \\C=N\\ NC(=O) -> \\C=N\\NC(=O) (frequency 3126)\n", "pair 1512: (=N) N -> (=N)N (frequency 3126)\n", "pair 1513: c3 4 -> c34 (frequency 3122)\n", "pair 1514: c1ccccc1 )C -> c1ccccc1)C (frequency 3119)\n", "pair 1515: (C)(C) [C@@H]5CC -> (C)(C)[C@@H]5CC (frequency 3117)\n", "pair 1516: [C@H] 5C -> [C@H]5C (frequency 3116)\n", "pair 1517: [C@H]( O[C@@H] -> [C@H](O[C@@H] (frequency 3115)\n", "pair 1518: (C) cc2 -> (C)cc2 (frequency 3106)\n", "pair 1519: )c2 ccc( -> )c2ccc( (frequency 3101)\n", "pair 1520: C(=O)C =C -> C(=O)C=C (frequency 3094)\n", "pair 1521: CCCC (=O) -> CCCC(=O) (frequency 3092)\n", "pair 1522: O=C( N1 -> O=C(N1 (frequency 3091)\n", "pair 1523: )c4 ccc(cc -> )c4ccc(cc (frequency 3088)\n", "pair 1524: n1 c( -> n1c( (frequency 3087)\n", "pair 1525: 4CC 4) -> 4CC4) (frequency 3082)\n", "pair 1526: [C@H]2 O) -> [C@H]2O) (frequency 3078)\n", "pair 1527: COc1cc(cc(OC)c1 OC -> COc1cc(cc(OC)c1OC (frequency 3077)\n", "pair 1528: C(=O)NC (=N -> C(=O)NC(=N (frequency 3068)\n", "pair 1529: c2ccc(Cl)cc 2 -> c2ccc(Cl)cc2 (frequency 3065)\n", "pair 1530: [C@@] 6 -> [C@@]6 (frequency 3065)\n", "pair 1531: c4ccc(Cl)cc 4 -> c4ccc(Cl)cc4 (frequency 3062)\n", "pair 1532: P(=O)(O) O) -> P(=O)(O)O) (frequency 3060)\n", "pair 1533: O= S(=O) -> O=S(=O) (frequency 3057)\n", "pair 1534: c3ccc(cc 2 -> c3ccc(cc2 (frequency 3055)\n", "pair 1535: C(=O)N 2C -> C(=O)N2C (frequency 3055)\n", "pair 1536: c2ccc(F)cc 2) -> c2ccc(F)cc2) (frequency 3054)\n", "pair 1537: NC (C -> NC(C (frequency 3049)\n", "pair 1538: (C) O -> (C)O (frequency 3049)\n", "pair 1539: 4CCCC 4 -> 4CCCC4 (frequency 3045)\n", "pair 1540: c1C l -> c1Cl (frequency 3041)\n", "pair 1541: c3ccc(O)cc 3) -> c3ccc(O)cc3) (frequency 3029)\n", "pair 1542: c5ccccc5 C -> c5ccccc5C (frequency 3027)\n", "pair 1543: )C(=O)N[C@@H](CC CNC(=N)N) -> )C(=O)N[C@@H](CCCNC(=N)N) (frequency 3026)\n", "pair 1544: C [C@@]1 -> C[C@@]1 (frequency 3007)\n", "pair 1545: OC 3 -> OC3 (frequency 3006)\n", "pair 1546: (Cl)c 2 -> (Cl)c2 (frequency 3003)\n", "pair 1547: nc2 3 -> nc23 (frequency 2992)\n", "pair 1548: 2CCCCC 2) -> 2CCCCC2) (frequency 2992)\n", "pair 1549: O c3cc( -> Oc3cc( (frequency 2991)\n", "pair 1550: 3)c4 ccc -> 3)c4ccc (frequency 2991)\n", "pair 1551: 2)c3 cc( -> 2)c3cc( (frequency 2989)\n", "pair 1552: CN1 C(=O)N -> CN1C(=O)N (frequency 2985)\n", "pair 1553: Nc1ncn c2c1 -> Nc1ncnc2c1 (frequency 2984)\n", "pair 1554: Br )c -> Br)c (frequency 2982)\n", "pair 1555: COc1ccc( OC)c( -> COc1ccc(OC)c( (frequency 2976)\n", "pair 1556: [C@H]( N -> [C@H](N (frequency 2974)\n", "pair 1557: 4 )C(F)(F)F -> 4)C(F)(F)F (frequency 2973)\n", "pair 1558: [C@@]3 4C) -> [C@@]34C) (frequency 2969)\n", "pair 1559: c4ccc(cc 4) -> c4ccc(cc4) (frequency 2964)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 1560: O c4ccccc4 -> Oc4ccccc4 (frequency 2964)\n", "pair 1561: c3ccc s -> c3cccs (frequency 2962)\n", "pair 1562: COc1ccc(cc1) S(=O)(=O)N -> COc1ccc(cc1)S(=O)(=O)N (frequency 2962)\n", "pair 1563: nn [nH] -> nn[nH] (frequency 2960)\n", "pair 1564: c1n c(C -> c1nc(C (frequency 2954)\n", "pair 1565: c2ccc3 c( -> c2ccc3c( (frequency 2951)\n", "pair 1566: =C(C (=O)N -> =C(C(=O)N (frequency 2946)\n", "pair 1567: 3C 1=O -> 3C1=O (frequency 2945)\n", "pair 1568: c5ccccc4 5 -> c5ccccc45 (frequency 2943)\n", "pair 1569: c3 ncn -> c3ncn (frequency 2943)\n", "pair 1570: =C(C (=O)O)C(=O) -> =C(C(=O)O)C(=O) (frequency 2942)\n", "pair 1571: cn 3 -> cn3 (frequency 2941)\n", "pair 1572: N3 CCC(CC -> N3CCC(CC (frequency 2941)\n", "pair 1573: CO c1ccccc1C -> COc1ccccc1C (frequency 2941)\n", "pair 1574: cc(Cl) ccc3 -> cc(Cl)ccc3 (frequency 2939)\n", "pair 1575: %1 2 -> %12 (frequency 2939)\n", "pair 1576: 5 )C(=O) -> 5)C(=O) (frequency 2931)\n", "pair 1577: [C@]3 (C)C -> [C@]3(C)C (frequency 2928)\n", "pair 1578: c2cccc (C -> c2cccc(C (frequency 2927)\n", "pair 1579: O c2ccc( -> Oc2ccc( (frequency 2927)\n", "pair 1580: NC(=O)C ( -> NC(=O)C( (frequency 2927)\n", "pair 1581: O [C@@H](O -> O[C@@H](O (frequency 2925)\n", "pair 1582: Cc1 oc( -> Cc1oc( (frequency 2922)\n", "pair 1583: )c2cc1 OC -> )c2cc1OC (frequency 2922)\n", "pair 1584: [n+] ([O-] -> [n+]([O-] (frequency 2914)\n", "pair 1585: \\ S -> \\S (frequency 2912)\n", "pair 1586: O O -> OO (frequency 2909)\n", "pair 1587: c4ccc(F)cc 4 -> c4ccc(F)cc4 (frequency 2908)\n", "pair 1588: c3ccc4OCO c4c3 -> c3ccc4OCOc4c3 (frequency 2907)\n", "pair 1589: c3ccc(cc 3)c4ccccc4 -> c3ccc(cc3)c4ccccc4 (frequency 2906)\n", "pair 1590: c6 ccccc6 -> c6ccccc6 (frequency 2905)\n", "pair 1591: c1ccc( F)cc -> c1ccc(F)cc (frequency 2904)\n", "pair 1592: CCCCC 1 -> CCCCC1 (frequency 2898)\n", "pair 1593: c3 nc4 -> c3nc4 (frequency 2897)\n", "pair 1594: F)c 4 -> F)c4 (frequency 2897)\n", "pair 1595: 4CC 5CC -> 4CC5CC (frequency 2889)\n", "pair 1596: 6CC OCC -> 6CCOCC (frequency 2886)\n", "pair 1597: S )N -> S)N (frequency 2885)\n", "pair 1598: c4ccc (C -> c4ccc(C (frequency 2881)\n", "pair 1599: O) c(C -> O)c(C (frequency 2881)\n", "pair 1600: 7 CC -> 7CC (frequency 2881)\n", "pair 1601: c3 ) -> c3) (frequency 2878)\n", "pair 1602: [n+] (C -> [n+](C (frequency 2878)\n", "pair 1603: 3) n4 -> 3)n4 (frequency 2876)\n", "pair 1604: C(=O)N[C@@H](CC CN=C(N)N) -> C(=O)N[C@@H](CCCN=C(N)N) (frequency 2872)\n", "pair 1605: NC(=O)[C@@H]( NC(=O)[C@H](C -> NC(=O)[C@@H](NC(=O)[C@H](C (frequency 2871)\n", "pair 1606: CC(C) n1 -> CC(C)n1 (frequency 2869)\n", "pair 1607: COc1cc( OC) -> COc1cc(OC) (frequency 2868)\n", "pair 1608: Cc1 nc2 -> Cc1nc2 (frequency 2866)\n", "pair 1609: [C@@H]4[C@@]5 (C)CC -> [C@@H]4[C@@]5(C)CC (frequency 2858)\n", "pair 1610: CC(=O)N [C@@H](C -> CC(=O)N[C@@H](C (frequency 2858)\n", "pair 1611: (CC 1 -> (CC1 (frequency 2857)\n", "pair 1612: CCCC N -> CCCCN (frequency 2852)\n", "pair 1613: 5CC 5 -> 5CC5 (frequency 2852)\n", "pair 1614: [n+] 3 -> [n+]3 (frequency 2850)\n", "pair 1615: CC 1C -> CC1C (frequency 2849)\n", "pair 1616: )C 1=O -> )C1=O (frequency 2846)\n", "pair 1617: )C(F)(F) F)C -> )C(F)(F)F)C (frequency 2843)\n", "pair 1618: c2ccccc2) C(=O)N -> c2ccccc2)C(=O)N (frequency 2842)\n", "pair 1619: CC (O) -> CC(O) (frequency 2842)\n", "pair 1620: [nH] 3 -> [nH]3 (frequency 2839)\n", "pair 1621: c1 )c3 -> c1)c3 (frequency 2837)\n", "pair 1622: SC ) -> SC) (frequency 2837)\n", "pair 1623: c5 c4 -> c5c4 (frequency 2833)\n", "pair 1624: Nc2 ncn -> Nc2ncn (frequency 2826)\n", "pair 1625: NC(=O)C NC(=O) -> NC(=O)CNC(=O) (frequency 2826)\n", "pair 1626: c1) S(=O)(=O)N -> c1)S(=O)(=O)N (frequency 2822)\n", "pair 1627: )C(F)(F) F)c3 -> )C(F)(F)F)c3 (frequency 2821)\n", "pair 1628: O c1ccccc1 -> Oc1ccccc1 (frequency 2820)\n", "pair 1629: c3ccccc 1 -> c3ccccc1 (frequency 2816)\n", "pair 1630: CCO C(=O)N1 -> CCOC(=O)N1 (frequency 2812)\n", "pair 1631: OCC CO -> OCCCO (frequency 2811)\n", "pair 1632: N(C) C(=O)N -> N(C)C(=O)N (frequency 2807)\n", "pair 1633: CC C(=O) -> CCC(=O) (frequency 2806)\n", "pair 1634: 1)c2 ccc3 -> 1)c2ccc3 (frequency 2802)\n", "pair 1635: [C@]4(C) [C@H]3CC -> [C@]4(C)[C@H]3CC (frequency 2801)\n", "pair 1636: O NC(=O) -> ONC(=O) (frequency 2800)\n", "pair 1637: \\C(=C /C -> \\C(=C/C (frequency 2799)\n", "pair 1638: c3ccc(F)cc 3) -> c3ccc(F)cc3) (frequency 2795)\n", "pair 1639: CO c1cccc(c1)c2 -> COc1cccc(c1)c2 (frequency 2792)\n", "pair 1640: Cn1 c( -> Cn1c( (frequency 2791)\n", "pair 1641: OC 3=O) -> OC3=O) (frequency 2787)\n", "pair 1642: O)cc 2 -> O)cc2 (frequency 2787)\n", "pair 1643: 3C 2=O) -> 3C2=O) (frequency 2787)\n", "pair 1644: )c3 ) -> )c3) (frequency 2787)\n", "pair 1645: cn n(C -> cnn(C (frequency 2784)\n", "pair 1646: c2c1 )c3 -> c2c1)c3 (frequency 2781)\n", "pair 1647: [C@@H]1CC CN1C(=O) -> [C@@H]1CCCN1C(=O) (frequency 2781)\n", "pair 1648: )cc2 )cc1 -> )cc2)cc1 (frequency 2780)\n", "pair 1649: 3 / -> 3/ (frequency 2776)\n", "pair 1650: n s -> ns (frequency 2772)\n", "pair 1651: CCN (C)C -> CCN(C)C (frequency 2772)\n", "pair 1652: 6 )c7 -> 6)c7 (frequency 2772)\n", "pair 1653: n 2CC -> n2CC (frequency 2770)\n", "pair 1654: CCN 1CC -> CCN1CC (frequency 2768)\n", "pair 1655: 5 )c4 -> 5)c4 (frequency 2767)\n", "pair 1656: S CC(=O) -> SCC(=O) (frequency 2766)\n", "pair 1657: C(=O)N[C@@H](C O) -> C(=O)N[C@@H](CO) (frequency 2765)\n", "pair 1658: c4cccc (Cl)c4 -> c4cccc(Cl)c4 (frequency 2762)\n", "pair 1659: n 1CC -> n1CC (frequency 2760)\n", "pair 1660: c4 ncc -> c4ncc (frequency 2759)\n", "pair 1661: N3 CCC -> N3CCC (frequency 2759)\n", "pair 1662: 2C l -> 2Cl (frequency 2759)\n", "pair 1663: [C@@H]( O[C@H] -> [C@@H](O[C@H] (frequency 2757)\n", "pair 1664: 2)c3 ccc(F)cc -> 2)c3ccc(F)cc (frequency 2756)\n", "pair 1665: n c4ccccc4 -> nc4ccccc4 (frequency 2752)\n", "pair 1666: O [C@H]2 -> O[C@H]2 (frequency 2746)\n", "pair 1667: c1ccccc1) C(=O)N -> c1ccccc1)C(=O)N (frequency 2736)\n", "pair 1668: )C2 =N -> )C2=N (frequency 2736)\n", "pair 1669: 2 =C( -> 2=C( (frequency 2735)\n", "pair 1670: n2 cc(C -> n2cc(C (frequency 2729)\n", "pair 1671: 2) C(=O)O -> 2)C(=O)O (frequency 2728)\n", "pair 1672: c3occc 3 -> c3occc3 (frequency 2727)\n", "pair 1673: (Cl)c 4 -> (Cl)c4 (frequency 2727)\n", "pair 1674: )c4 cccc( -> )c4cccc( (frequency 2726)\n", "pair 1675: (O)C (O)C -> (O)C(O)C (frequency 2726)\n", "pair 1676: c4ccc(F)cc 4 -> c4ccc(F)cc4 (frequency 2724)\n", "pair 1677: cn 2 -> cn2 (frequency 2716)\n", "pair 1678: n2 nn -> n2nn (frequency 2715)\n", "pair 1679: c2 cc(C -> c2cc(C (frequency 2715)\n", "pair 1680: \\N =N\\ -> \\N=N\\ (frequency 2714)\n", "pair 1681: O[C@H] (C)C -> O[C@H](C)C (frequency 2714)\n", "pair 1682: O) C(=O) -> O)C(=O) (frequency 2712)\n", "pair 1683: Cl c1ccc(cc1) -> Clc1ccc(cc1) (frequency 2712)\n", "pair 1684: c2ccc s -> c2cccs (frequency 2707)\n", "pair 1685: (=O) =O -> (=O)=O (frequency 2707)\n", "pair 1686: =C(C (=O) -> =C(C(=O) (frequency 2706)\n", "pair 1687: )cc 3) -> )cc3) (frequency 2706)\n", "pair 1688: CCCC N1 -> CCCCN1 (frequency 2700)\n", "pair 1689: c3ccc( OC -> c3ccc(OC (frequency 2696)\n", "pair 1690: c2ccc(Cl)cc 2 -> c2ccc(Cl)cc2 (frequency 2694)\n", "pair 1691: CC (CC -> CC(CC (frequency 2694)\n", "pair 1692: CC1 (C)C -> CC1(C)C (frequency 2689)\n", "pair 1693: c1 C(=O)N -> c1C(=O)N (frequency 2684)\n", "pair 1694: [C@H](C (=O)N -> [C@H](C(=O)N (frequency 2682)\n", "pair 1695: OC(=O) [C@H](C) -> OC(=O)[C@H](C) (frequency 2682)\n", "pair 1696: [C@@H]( [C@@H](C)CC -> [C@@H]([C@@H](C)CC (frequency 2679)\n", "pair 1697: NC 3=O) -> NC3=O) (frequency 2679)\n", "pair 1698: O[C@H] 1C -> O[C@H]1C (frequency 2676)\n", "pair 1699: C(=O)N[C@@H](CC C(=O)N -> C(=O)N[C@@H](CCC(=O)N (frequency 2670)\n", "pair 1700: O [C@@H]3 -> O[C@@H]3 (frequency 2669)\n", "pair 1701: CN4 C(=O) -> CN4C(=O) (frequency 2662)\n", "pair 1702: 3 )C(F)(F)F -> 3)C(F)(F)F (frequency 2661)\n", "pair 1703: NC 1=O -> NC1=O (frequency 2659)\n", "pair 1704: CC(=O)N [C@@H](CC -> CC(=O)N[C@@H](CC (frequency 2655)\n", "pair 1705: n c3ccccc2 -> nc3ccccc2 (frequency 2648)\n", "pair 1706: \\ C -> \\C (frequency 2639)\n", "pair 1707: ncn 2 -> ncn2 (frequency 2638)\n", "pair 1708: )c (CC -> )c(CC (frequency 2637)\n", "pair 1709: 2CC 3CC -> 2CC3CC (frequency 2635)\n", "pair 1710: [C@]5 (C) -> [C@]5(C) (frequency 2631)\n", "pair 1711: c4ccc( Br)cc -> c4ccc(Br)cc (frequency 2630)\n", "pair 1712: (=C (C) -> (=C(C) (frequency 2630)\n", "pair 1713: ccccc1 5 -> ccccc15 (frequency 2628)\n", "pair 1714: CO c1c( -> COc1c( (frequency 2627)\n", "pair 1715: c3ccccc3 Cl -> c3ccccc3Cl (frequency 2626)\n", "pair 1716: F c1cc( -> Fc1cc( (frequency 2626)\n", "pair 1717: \\C(=C \\C -> \\C(=C\\C (frequency 2624)\n", "pair 1718: (F)(F) F -> (F)(F)F (frequency 2621)\n", "pair 1719: CCCCCCCC CC -> CCCCCCCCCC (frequency 2617)\n", "pair 1720: n 4)c5 -> n4)c5 (frequency 2611)\n", "pair 1721: O) CC -> O)CC (frequency 2611)\n", "pair 1722: (CC )C -> (CC)C (frequency 2609)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 1723: c4ccc( OC)cc -> c4ccc(OC)cc (frequency 2608)\n", "pair 1724: (Cl )c5 -> (Cl)c5 (frequency 2606)\n", "pair 1725: [C@H](O) CC -> [C@H](O)CC (frequency 2605)\n", "pair 1726: N c2cc( -> Nc2cc( (frequency 2605)\n", "pair 1727: Cl c1cc -> Clc1cc (frequency 2604)\n", "pair 1728: S 2 -> S2 (frequency 2602)\n", "pair 1729: OC )N -> OC)N (frequency 2602)\n", "pair 1730: O[C@@H] 1C -> O[C@@H]1C (frequency 2600)\n", "pair 1731: c4ccccc3 4) -> c4ccccc34) (frequency 2599)\n", "pair 1732: )C(=O) O -> )C(=O)O (frequency 2599)\n", "pair 1733: C(=O)O) C(=O)O -> C(=O)O)C(=O)O (frequency 2597)\n", "pair 1734: n1 )c3 -> n1)c3 (frequency 2596)\n", "pair 1735: N4 CCCC -> N4CCCC (frequency 2593)\n", "pair 1736: cc nc1 -> ccnc1 (frequency 2591)\n", "pair 1737: SC (=S)N -> SC(=S)N (frequency 2591)\n", "pair 1738: )c 5 -> )c5 (frequency 2590)\n", "pair 1739: cc1 C -> cc1C (frequency 2589)\n", "pair 1740: NC1 =N -> NC1=N (frequency 2587)\n", "pair 1741: ) O -> )O (frequency 2582)\n", "pair 1742: OCC (O) -> OCC(O) (frequency 2577)\n", "pair 1743: N2 CCCCC -> N2CCCCC (frequency 2575)\n", "pair 1744: Br )c2 -> Br)c2 (frequency 2574)\n", "pair 1745: cc( O -> cc(O (frequency 2572)\n", "pair 1746: CN2 CCN(CC -> CN2CCN(CC (frequency 2572)\n", "pair 1747: =[N+]= [N-] -> =[N+]=[N-] (frequency 2572)\n", "pair 1748: N [C@@H](CC -> N[C@@H](CC (frequency 2571)\n", "pair 1749: c2cccc (Cl)c2 -> c2cccc(Cl)c2 (frequency 2567)\n", "pair 1750: [S+] ([O-] -> [S+]([O-] (frequency 2564)\n", "pair 1751: C(=O)N[C@@H](CC (=O)O) -> C(=O)N[C@@H](CC(=O)O) (frequency 2564)\n", "pair 1752: cc( c3 -> cc(c3 (frequency 2562)\n", "pair 1753: c5 ccc(O)cc -> c5ccc(O)cc (frequency 2561)\n", "pair 1754: 3CC CO -> 3CCCO (frequency 2561)\n", "pair 1755: 2)c3 cn -> 2)c3cn (frequency 2559)\n", "pair 1756: )c6 ccccc6 -> )c6ccccc6 (frequency 2559)\n", "pair 1757: (= CC(=O) -> (=CC(=O) (frequency 2559)\n", "pair 1758: c5 cn -> c5cn (frequency 2558)\n", "pair 1759: Nc2 nc( -> Nc2nc( (frequency 2555)\n", "pair 1760: [nH] c2 -> [nH]c2 (frequency 2551)\n", "pair 1761: 6 =O) -> 6=O) (frequency 2551)\n", "pair 1762: =C 1 -> =C1 (frequency 2548)\n", "pair 1763: \\ C(=O) -> \\C(=O) (frequency 2546)\n", "pair 1764: cn 1) -> cn1) (frequency 2536)\n", "pair 1765: CO [C@H]1 -> CO[C@H]1 (frequency 2536)\n", "pair 1766: N (C)CC -> N(C)CC (frequency 2535)\n", "pair 1767: cc( ccc3 -> cc(ccc3 (frequency 2533)\n", "pair 1768: c1 sc( -> c1sc( (frequency 2529)\n", "pair 1769: 2)c3 cccc( -> 2)c3cccc( (frequency 2526)\n", "pair 1770: \\C ) -> \\C) (frequency 2523)\n", "pair 1771: ( [H] -> ([H] (frequency 2522)\n", "pair 1772: [O-][N+](=O) c1ccc( -> [O-][N+](=O)c1ccc( (frequency 2521)\n", "pair 1773: N3 C(=O) -> N3C(=O) (frequency 2521)\n", "pair 1774: c4ccc5 ccccc5 -> c4ccc5ccccc5 (frequency 2515)\n", "pair 1775: COC(=O)C 1 -> COC(=O)C1 (frequency 2515)\n", "pair 1776: ncc (C -> ncc(C (frequency 2513)\n", "pair 1777: OP(=O)(O) O) -> OP(=O)(O)O) (frequency 2513)\n", "pair 1778: N CCN -> NCCN (frequency 2509)\n", "pair 1779: ncn c23 -> ncnc23 (frequency 2508)\n", "pair 1780: [ P -> [P (frequency 2505)\n", "pair 1781: c2cc1 OC -> c2cc1OC (frequency 2504)\n", "pair 1782: O) c4 -> O)c4 (frequency 2504)\n", "pair 1783: NC(=O) c2ccccc2 -> NC(=O)c2ccccc2 (frequency 2504)\n", "pair 1784: 6 CCCC -> 6CCCC (frequency 2501)\n", "pair 1785: c1 )N -> c1)N (frequency 2499)\n", "pair 1786: CC(=O) OC -> CC(=O)OC (frequency 2497)\n", "pair 1787: nc3 c2 -> nc3c2 (frequency 2489)\n", "pair 1788: [C@H](O) [C@H](O) -> [C@H](O)[C@H](O) (frequency 2489)\n", "pair 1789: c4ccc5 OCOc5 -> c4ccc5OCOc5 (frequency 2484)\n", "pair 1790: 3CC4CC (CC(C -> 3CC4CC(CC(C (frequency 2484)\n", "pair 1791: ( c4ccccc4 -> (c4ccccc4 (frequency 2484)\n", "pair 1792: [C@]2 3 -> [C@]23 (frequency 2483)\n", "pair 1793: cc( Br) -> cc(Br) (frequency 2482)\n", "pair 1794: CCC 2 -> CCC2 (frequency 2478)\n", "pair 1795: c6 ccc( -> c6ccc( (frequency 2476)\n", "pair 1796: [C@H](C c2ccccc2) -> [C@H](Cc2ccccc2) (frequency 2474)\n", "pair 1797: c3ccccc3) CC -> c3ccccc3)CC (frequency 2472)\n", "pair 1798: n (C) -> n(C) (frequency 2471)\n", "pair 1799: [nH] c3 -> [nH]c3 (frequency 2471)\n", "pair 1800: c1cc (C) -> c1cc(C) (frequency 2470)\n", "pair 1801: c3cccc( F)c3 -> c3cccc(F)c3 (frequency 2466)\n", "pair 1802: CCC n1 -> CCCn1 (frequency 2466)\n", "pair 1803: .OC(=O)C(F)(F) F -> .OC(=O)C(F)(F)F (frequency 2466)\n", "pair 1804: c3ccc(C)cc 3 -> c3ccc(C)cc3 (frequency 2464)\n", "pair 1805: c1ccc2 ccccc2 -> c1ccc2ccccc2 (frequency 2464)\n", "pair 1806: S \\C(=C/ -> S\\C(=C/ (frequency 2464)\n", "pair 1807: CN1C(=O)N(C )c2 -> CN1C(=O)N(C)c2 (frequency 2458)\n", "pair 1808: C(=O) \\C=C\\ -> C(=O)\\C=C\\ (frequency 2455)\n", "pair 1809: c2 3) -> c23) (frequency 2454)\n", "pair 1810: OCO c6 -> OCOc6 (frequency 2454)\n", "pair 1811: 3 )cc1 -> 3)cc1 (frequency 2454)\n", "pair 1812: (C)C)N (C)C(=O) -> (C)C)N(C)C(=O) (frequency 2449)\n", "pair 1813: NC(=O) \\C(=C\\ -> NC(=O)\\C(=C\\ (frequency 2445)\n", "pair 1814: c4 ccccc2 -> c4ccccc2 (frequency 2443)\n", "pair 1815: CN 2CC -> CN2CC (frequency 2443)\n", "pair 1816: NC(=O) COC(=O) -> NC(=O)COC(=O) (frequency 2441)\n", "pair 1817: nn c2 -> nnc2 (frequency 2440)\n", "pair 1818: cccnc 4 -> cccnc4 (frequency 2438)\n", "pair 1819: c4ccc(Cl)cc 4 -> c4ccc(Cl)cc4 (frequency 2432)\n", "pair 1820: c3ccc s3 -> c3cccs3 (frequency 2430)\n", "pair 1821: CN S(=O)(=O) -> CNS(=O)(=O) (frequency 2429)\n", "pair 1822: )C (C)C -> )C(C)C (frequency 2427)\n", "pair 1823: 1 CCCC -> 1CCCC (frequency 2424)\n", "pair 1824: OC 1=O -> OC1=O (frequency 2423)\n", "pair 1825: c4 [nH] -> c4[nH] (frequency 2421)\n", "pair 1826: C [C@H](CO) -> C[C@H](CO) (frequency 2420)\n", "pair 1827: c2 [nH] -> c2[nH] (frequency 2418)\n", "pair 1828: c2ccc( cc1 -> c2ccc(cc1 (frequency 2416)\n", "pair 1829: (CC CCC -> (CCCCC (frequency 2415)\n", "pair 1830: c oc( -> coc( (frequency 2414)\n", "pair 1831: )c( N -> )c(N (frequency 2413)\n", "pair 1832: P(=O)(O) O -> P(=O)(O)O (frequency 2412)\n", "pair 1833: (C )c4 -> (C)c4 (frequency 2412)\n", "pair 1834: cn c2 -> cnc2 (frequency 2409)\n", "pair 1835: c2c[nH] cn -> c2c[nH]cn (frequency 2409)\n", "pair 1836: 4)C2 )C -> 4)C2)C (frequency 2408)\n", "pair 1837: F)c( F)c( -> F)c(F)c( (frequency 2405)\n", "pair 1838: 3 )cc2 -> 3)cc2 (frequency 2392)\n", "pair 1839: OP(=O)(O) OC -> OP(=O)(O)OC (frequency 2386)\n", "pair 1840: C [C@H](CC -> C[C@H](CC (frequency 2386)\n", "pair 1841: OC(=O) \\C=C\\ -> OC(=O)\\C=C\\ (frequency 2383)\n", "pair 1842: c2c1 )C -> c2c1)C (frequency 2382)\n", "pair 1843: O[C@H](C)C [C@@H]( -> O[C@H](C)C[C@@H]( (frequency 2379)\n", "pair 1844: OC(=O)C(F)(F) F. -> OC(=O)C(F)(F)F. (frequency 2379)\n", "pair 1845: S S -> SS (frequency 2378)\n", "pair 1846: Br )cc1 -> Br)cc1 (frequency 2378)\n", "pair 1847: =C 4 -> =C4 (frequency 2378)\n", "pair 1848: 3)C 4 -> 3)C4 (frequency 2374)\n", "pair 1849: (N )C -> (N)C (frequency 2373)\n", "pair 1850: c(C (=O)N -> c(C(=O)N (frequency 2371)\n", "pair 1851: N(CC CC -> N(CCCC (frequency 2370)\n", "pair 1852: \\C=C/ 2 -> \\C=C/2 (frequency 2368)\n", "pair 1853: 1 =CC -> 1=CC (frequency 2368)\n", "pair 1854: 3CC 3 -> 3CC3 (frequency 2367)\n", "pair 1855: n 1)C(=O)N -> n1)C(=O)N (frequency 2366)\n", "pair 1856: cc1 2 -> cc12 (frequency 2366)\n", "pair 1857: 2) NC(=O) -> 2)NC(=O) (frequency 2364)\n", "pair 1858: )c3 c2 -> )c3c2 (frequency 2364)\n", "pair 1859: n2cc nc2 -> n2ccnc2 (frequency 2360)\n", "pair 1860: c1ccc2 nc( -> c1ccc2nc( (frequency 2360)\n", "pair 1861: c3cc( ccc3 -> c3cc(ccc3 (frequency 2356)\n", "pair 1862: 2) O -> 2)O (frequency 2354)\n", "pair 1863: c1ccc (Cl)c( -> c1ccc(Cl)c( (frequency 2352)\n", "pair 1864: c3 [nH] -> c3[nH] (frequency 2349)\n", "pair 1865: c2ccccc2 )cc1 -> c2ccccc2)cc1 (frequency 2347)\n", "pair 1866: c(C) cc -> c(C)cc (frequency 2345)\n", "pair 1867: N 4CCOCC -> N4CCOCC (frequency 2345)\n", "pair 1868: CO [C@@H]1 -> CO[C@@H]1 (frequency 2345)\n", "pair 1869: [C@@H] 8 -> [C@@H]8 (frequency 2343)\n", "pair 1870: F)cc 1 -> F)cc1 (frequency 2343)\n", "pair 1871: N1 C(=O)C -> N1C(=O)C (frequency 2340)\n", "pair 1872: [C@] (O)(C -> [C@](O)(C (frequency 2338)\n", "pair 1873: CCN 3 -> CCN3 (frequency 2332)\n", "pair 1874: CCO c1cc( -> CCOc1cc( (frequency 2330)\n", "pair 1875: ccc1 3 -> ccc13 (frequency 2329)\n", "pair 1876: NC(=O)C (C -> NC(=O)C(C (frequency 2328)\n", "pair 1877: CO c1ccc2C -> COc1ccc2C (frequency 2328)\n", "pair 1878: CCO c1ccc(cc1) -> CCOc1ccc(cc1) (frequency 2326)\n", "pair 1879: Br )c3 -> Br)c3 (frequency 2326)\n", "pair 1880: c3 cc(C -> c3cc(C (frequency 2325)\n", "pair 1881: nc1 C -> nc1C (frequency 2324)\n", "pair 1882: (=C 2 -> (=C2 (frequency 2324)\n", "pair 1883: CCN 2 -> CCN2 (frequency 2322)\n", "pair 1884: [C@@H]2CC CN2C(=O) -> [C@@H]2CCCN2C(=O) (frequency 2320)\n", "pair 1885: 3 =CC -> 3=CC (frequency 2319)\n", "pair 1886: SCC(=O)N C -> SCC(=O)NC (frequency 2317)\n", "pair 1887: cc(c1 )c2 -> cc(c1)c2 (frequency 2316)\n", "pair 1888: [C@H] 9 -> [C@H]9 (frequency 2315)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 1889: O c3ccccc3 -> Oc3ccccc3 (frequency 2314)\n", "pair 1890: N 4C -> N4C (frequency 2311)\n", "pair 1891: COc1ccccc1 N2CCN(CC -> COc1ccccc1N2CCN(CC (frequency 2309)\n", "pair 1892: c2ccc3ccccc3 c2 -> c2ccc3ccccc3c2 (frequency 2307)\n", "pair 1893: SSC [C@H]( -> SSC[C@H]( (frequency 2307)\n", "pair 1894: NC(=O)[C@H](CCCCN )NC(=O) -> NC(=O)[C@H](CCCCN)NC(=O) (frequency 2306)\n", "pair 1895: [C@H] (C)CC -> [C@H](C)CC (frequency 2305)\n", "pair 1896: c4c[nH] c5ccccc4 -> c4c[nH]c5ccccc4 (frequency 2303)\n", "pair 1897: 6 CCC -> 6CCC (frequency 2303)\n", "pair 1898: CCN(CC )C(=O) -> CCN(CC)C(=O) (frequency 2302)\n", "pair 1899: 2CCN(CC 2)S(=O)(=O) -> 2CCN(CC2)S(=O)(=O) (frequency 2302)\n", "pair 1900: c3ccc nc3 -> c3cccnc3 (frequency 2300)\n", "pair 1901: nc3 C -> nc3C (frequency 2299)\n", "pair 1902: l ) -> l) (frequency 2297)\n", "pair 1903: C [C@@H]1C -> C[C@@H]1C (frequency 2296)\n", "pair 1904: C(=O)N )NC(=O) -> C(=O)N)NC(=O) (frequency 2295)\n", "pair 1905: S(=O)(=O) CC -> S(=O)(=O)CC (frequency 2293)\n", "pair 1906: cc( ccc1 -> cc(ccc1 (frequency 2291)\n", "pair 1907: #N) \\ -> #N)\\ (frequency 2290)\n", "pair 1908: 3)c4 ccc5 -> 3)c4ccc5 (frequency 2289)\n", "pair 1909: N=C 3 -> N=C3 (frequency 2288)\n", "pair 1910: 5 )CC -> 5)CC (frequency 2288)\n", "pair 1911: 1CCCCC 1) -> 1CCCCC1) (frequency 2285)\n", "pair 1912: [C@H](C) [C@@H](O) -> [C@H](C)[C@@H](O) (frequency 2283)\n", "pair 1913: 4 )C(=O)C -> 4)C(=O)C (frequency 2283)\n", "pair 1914: nn nn -> nnnn (frequency 2281)\n", "pair 1915: cc nc( -> ccnc( (frequency 2279)\n", "pair 1916: ( OC) -> (OC) (frequency 2279)\n", "pair 1917: C [n+]1 -> C[n+]1 (frequency 2278)\n", "pair 1918: /C/ 1=C -> /C/1=C (frequency 2277)\n", "pair 1919: (C)C )C(=O)N -> (C)C)C(=O)N (frequency 2275)\n", "pair 1920: OC (CC -> OC(CC (frequency 2274)\n", "pair 1921: c3ccc(cc3) S(=O)(=O)N -> c3ccc(cc3)S(=O)(=O)N (frequency 2271)\n", "pair 1922: C [C@H](NC(=O) -> C[C@H](NC(=O) (frequency 2267)\n", "pair 1923: c(Cl)cc cc -> c(Cl)cccc (frequency 2263)\n", "pair 1924: c3ccc (C)cc3 -> c3ccc(C)cc3 (frequency 2260)\n", "pair 1925: n4 cn -> n4cn (frequency 2259)\n", "pair 1926: c2ccc(Cl)cc 2Cl -> c2ccc(Cl)cc2Cl (frequency 2257)\n", "pair 1927: 5CCCCC 5 -> 5CCCCC5 (frequency 2257)\n", "pair 1928: c4 ccccc24 -> c4ccccc24 (frequency 2256)\n", "pair 1929: c2ccccc 2)c3ccccc -> c2ccccc2)c3ccccc (frequency 2255)\n", "pair 1930: 2)c3 cccc(c3 -> 2)c3cccc(c3 (frequency 2255)\n", "pair 1931: s 1)c2 -> s1)c2 (frequency 2254)\n", "pair 1932: c2 c3 -> c2c3 (frequency 2254)\n", "pair 1933: C(=O)N[C@@H](CC (=O)N -> C(=O)N[C@@H](CC(=O)N (frequency 2254)\n", "pair 1934: %1 3 -> %13 (frequency 2254)\n", "pair 1935: c2ccc(F)cc 2 -> c2ccc(F)cc2 (frequency 2253)\n", "pair 1936: CCC 2(CC -> CCC2(CC (frequency 2252)\n", "pair 1937: 2CCC [C@H]2 -> 2CCC[C@H]2 (frequency 2251)\n", "pair 1938: (=C (N -> (=C(N (frequency 2249)\n", "pair 1939: P(=O) (OC -> P(=O)(OC (frequency 2247)\n", "pair 1940: (F) F) -> (F)F) (frequency 2246)\n", "pair 1941: c1 )C(=O) -> c1)C(=O) (frequency 2242)\n", "pair 1942: c1 onc( -> c1onc( (frequency 2241)\n", "pair 1943: \\C=C( / -> \\C=C(/ (frequency 2238)\n", "pair 1944: 3)CC 2 -> 3)CC2 (frequency 2235)\n", "pair 1945: 3CC 3) -> 3CC3) (frequency 2234)\n", "pair 1946: 3=O) C -> 3=O)C (frequency 2232)\n", "pair 1947: cc s -> ccs (frequency 2224)\n", "pair 1948: NC(=O)C 2CC -> NC(=O)C2CC (frequency 2222)\n", "pair 1949: )C(=O)N CC -> )C(=O)NCC (frequency 2220)\n", "pair 1950: n3 ccnc3 -> n3ccnc3 (frequency 2218)\n", "pair 1951: Cc1cc cc2 -> Cc1cccc2 (frequency 2218)\n", "pair 1952: 1CC CN(C -> 1CCCN(C (frequency 2218)\n", "pair 1953: onc( n2)c3 -> onc(n2)c3 (frequency 2217)\n", "pair 1954: c3cc( OC)c(OC)c(OC -> c3cc(OC)c(OC)c(OC (frequency 2217)\n", "pair 1955: CCN(CC (=O)N -> CCN(CC(=O)N (frequency 2217)\n", "pair 1956: CN(C (=O)C -> CN(C(=O)C (frequency 2216)\n", "pair 1957: C(=O)N 1C -> C(=O)N1C (frequency 2215)\n", "pair 1958: O 1) -> O1) (frequency 2213)\n", "pair 1959: [C@H](C) [C@@H](O -> [C@H](C)[C@@H](O (frequency 2212)\n", "pair 1960: F c1ccc(cc1)c2 -> Fc1ccc(cc1)c2 (frequency 2212)\n", "pair 1961: ccc( N -> ccc(N (frequency 2211)\n", "pair 1962: ccc2 3 -> ccc23 (frequency 2209)\n", "pair 1963: C(=O)NC (C -> C(=O)NC(C (frequency 2209)\n", "pair 1964: cc (Cl)c -> cc(Cl)c (frequency 2208)\n", "pair 1965: c8 ccccc8 -> c8ccccc8 (frequency 2205)\n", "pair 1966: cc nc4 -> ccnc4 (frequency 2203)\n", "pair 1967: F c1cccc( -> Fc1cccc( (frequency 2203)\n", "pair 1968: 2CCCCC 2 -> 2CCCCC2 (frequency 2203)\n", "pair 1969: c3ccc(Cl)c (Cl)c3 -> c3ccc(Cl)c(Cl)c3 (frequency 2197)\n", "pair 1970: nc( n1) -> nc(n1) (frequency 2196)\n", "pair 1971: 3) C(=O)O -> 3)C(=O)O (frequency 2196)\n", "pair 1972: c2cc( ccc1 -> c2cc(ccc1 (frequency 2194)\n", "pair 1973: P (=S) -> P(=S) (frequency 2194)\n", "pair 1974: )c3 C -> )c3C (frequency 2194)\n", "pair 1975: c2ccccc1 2 -> c2ccccc12 (frequency 2190)\n", "pair 1976: c2ccccc2C 1=O) -> c2ccccc2C1=O) (frequency 2188)\n", "pair 1977: cc1 )c2 -> cc1)c2 (frequency 2187)\n", "pair 1978: c2cc(Cl) ccc2 -> c2cc(Cl)ccc2 (frequency 2187)\n", "pair 1979: 5 )cc -> 5)cc (frequency 2187)\n", "pair 1980: c%1 1 -> c%11 (frequency 2186)\n", "pair 1981: O[C@H]([C@H](O) [C@@H]1O) -> O[C@H]([C@H](O)[C@@H]1O) (frequency 2186)\n", "pair 1982: CC1 =CC -> CC1=CC (frequency 2186)\n", "pair 1983: ccccc4 5 -> ccccc45 (frequency 2184)\n", "pair 1984: C(=O)C =C(O -> C(=O)C=C(O (frequency 2178)\n", "pair 1985: [C@@H]2 O) -> [C@@H]2O) (frequency 2176)\n", "pair 1986: CC[C@H]1 OC(=O)[C@H](C) -> CC[C@H]1OC(=O)[C@H](C) (frequency 2176)\n", "pair 1987: nn 3 -> nn3 (frequency 2175)\n", "pair 1988: [C@]2 3C -> [C@]23C (frequency 2175)\n", "pair 1989: \\C =N -> \\C=N (frequency 2173)\n", "pair 1990: c3o ccc3 -> c3occc3 (frequency 2169)\n", "pair 1991: c1 occc -> c1occc (frequency 2169)\n", "pair 1992: )C #N) -> )C#N) (frequency 2168)\n", "pair 1993: (C)C )c2 -> (C)C)c2 (frequency 2166)\n", "pair 1994: cccs 4 -> cccs4 (frequency 2165)\n", "pair 1995: 3 =C(C -> 3=C(C (frequency 2165)\n", "pair 1996: 4C l -> 4Cl (frequency 2160)\n", "pair 1997: [C@H]1 O) -> [C@H]1O) (frequency 2159)\n", "pair 1998: CCN S(=O)(=O) -> CCNS(=O)(=O) (frequency 2159)\n", "pair 1999: c2cccc(c2 )c3 -> c2cccc(c2)c3 (frequency 2158)\n", "pair 2000: ccc nc2 -> cccnc2 (frequency 2157)\n", "pair 2001: cc(Cl) c1 -> cc(Cl)c1 (frequency 2153)\n", "pair 2002: CN(C) S(=O)(=O) -> CN(C)S(=O)(=O) (frequency 2153)\n", "pair 2003: c3cc( ccc2 -> c3cc(ccc2 (frequency 2152)\n", "pair 2004: c4cc5 OCOc5 -> c4cc5OCOc5 (frequency 2151)\n", "pair 2005: COc1ccc(cc1 OC)c2 -> COc1ccc(cc1OC)c2 (frequency 2150)\n", "pair 2006: )c (Cl)cc -> )c(Cl)cc (frequency 2149)\n", "pair 2007: (=O) OC -> (=O)OC (frequency 2149)\n", "pair 2008: [C@@H](O) [C@@H](O) -> [C@@H](O)[C@@H](O) (frequency 2148)\n", "pair 2009: cc( [nH] -> cc([nH] (frequency 2147)\n", "pair 2010: CCN (C) -> CCN(C) (frequency 2147)\n", "pair 2011: 3CC4CC(CC(C 4)C2)C -> 3CC4CC(CC(C4)C2)C (frequency 2145)\n", "pair 2012: nn 1 -> nn1 (frequency 2144)\n", "pair 2013: S(=O)(=O) N -> S(=O)(=O)N (frequency 2144)\n", "pair 2014: OC 2=O) -> OC2=O) (frequency 2144)\n", "pair 2015: NCC (O) -> NCC(O) (frequency 2144)\n", "pair 2016: 2) \\ -> 2)\\ (frequency 2144)\n", "pair 2017: c5 c[nH] -> c5c[nH] (frequency 2140)\n", "pair 2018: ) n1 -> )n1 (frequency 2138)\n", "pair 2019: NC(=O) c1cc( -> NC(=O)c1cc( (frequency 2137)\n", "pair 2020: N4 CCN(CC -> N4CCN(CC (frequency 2136)\n", "pair 2021: e ] -> e] (frequency 2131)\n", "pair 2022: OCC (=O)NC -> OCC(=O)NC (frequency 2127)\n", "pair 2023: N1C [C@H](C) -> N1C[C@H](C) (frequency 2127)\n", "pair 2024: CCC [C@H]1 -> CCC[C@H]1 (frequency 2127)\n", "pair 2025: [C@H]3 [C@@H](CC -> [C@H]3[C@@H](CC (frequency 2126)\n", "pair 2026: CC(C) N1 -> CC(C)N1 (frequency 2125)\n", "pair 2027: CC [C@@]1 -> CC[C@@]1 (frequency 2122)\n", "pair 2028: NC(=O) c2cn -> NC(=O)c2cn (frequency 2119)\n", "pair 2029: N(C (C -> N(C(C (frequency 2118)\n", "pair 2030: Cl c1ccc(cc1)c2 -> Clc1ccc(cc1)c2 (frequency 2113)\n", "pair 2031: [C@@H]( OC -> [C@@H](OC (frequency 2111)\n", "pair 2032: 3CCC [C@H]3 -> 3CCC[C@H]3 (frequency 2109)\n", "pair 2033: NC(=O)[C@H](C c2ccc(O)cc2) -> NC(=O)[C@H](Cc2ccc(O)cc2) (frequency 2108)\n", "pair 2034: C(=O)N [C@H](C -> C(=O)N[C@H](C (frequency 2108)\n", "pair 2035: CC(C) [C@H](NC(=O) -> CC(C)[C@H](NC(=O) (frequency 2107)\n", "pair 2036: CC(C) (C -> CC(C)(C (frequency 2106)\n", "pair 2037: c3c( F)cc -> c3c(F)cc (frequency 2103)\n", "pair 2038: ncccc 3 -> ncccc3 (frequency 2102)\n", "pair 2039: Cc1 n -> Cc1n (frequency 2101)\n", "pair 2040: N4 CCCCC -> N4CCCCC (frequency 2098)\n", "pair 2041: Cc1cc(C )c( -> Cc1cc(C)c( (frequency 2098)\n", "pair 2042: c5 ccccc3 -> c5ccccc3 (frequency 2094)\n", "pair 2043: 4)C #N -> 4)C#N (frequency 2093)\n", "pair 2044: c4ccccc4 )c5 -> c4ccccc4)c5 (frequency 2092)\n", "pair 2045: cn c(N -> cnc(N (frequency 2088)\n", "pair 2046: c1 OC -> c1OC (frequency 2087)\n", "pair 2047: ccncc 4 -> ccncc4 (frequency 2085)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 2048: NC(=O) c2ccc( -> NC(=O)c2ccc( (frequency 2081)\n", "pair 2049: c2ccc (Cl)c(Cl)c -> c2ccc(Cl)c(Cl)c (frequency 2079)\n", "pair 2050: \\N=C( /C -> \\N=C(/C (frequency 2077)\n", "pair 2051: c3cc(Cl) ccc3 -> c3cc(Cl)ccc3 (frequency 2076)\n", "pair 2052: 5 C(=O) -> 5C(=O) (frequency 2075)\n", "pair 2053: N) N -> N)N (frequency 2074)\n", "pair 2054: c2 oc(cc -> c2oc(cc (frequency 2072)\n", "pair 2055: O)cc 3 -> O)cc3 (frequency 2072)\n", "pair 2056: 6 CCCCC -> 6CCCCC (frequency 2072)\n", "pair 2057: n 4C -> n4C (frequency 2071)\n", "pair 2058: c4ccc s -> c4cccs (frequency 2071)\n", "pair 2059: nc (CC -> nc(CC (frequency 2070)\n", "pair 2060: 3CCN(CC 3)C(=O) -> 3CCN(CC3)C(=O) (frequency 2070)\n", "pair 2061: c2ccc (Cl)c -> c2ccc(Cl)c (frequency 2069)\n", "pair 2062: ( NC(=O)C -> (NC(=O)C (frequency 2067)\n", "pair 2063: n2 C -> n2C (frequency 2066)\n", "pair 2064: SC 1 -> SC1 (frequency 2065)\n", "pair 2065: CC NC(=O)N -> CCNC(=O)N (frequency 2065)\n", "pair 2066: NC(=O)OC (C)(C)C -> NC(=O)OC(C)(C)C (frequency 2064)\n", "pair 2067: N 4CC -> N4CC (frequency 2064)\n", "pair 2068: [C@](C) (O) -> [C@](C)(O) (frequency 2062)\n", "pair 2069: CC (O -> CC(O (frequency 2060)\n", "pair 2070: ncccc 4 -> ncccc4 (frequency 2057)\n", "pair 2071: cccnc 3 -> cccnc3 (frequency 2057)\n", "pair 2072: )c4 ) -> )c4) (frequency 2056)\n", "pair 2073: NC(=O) C -> NC(=O)C (frequency 2054)\n", "pair 2074: 8 C -> 8C (frequency 2053)\n", "pair 2075: ( S -> (S (frequency 2053)\n", "pair 2076: 1CC OCC -> 1CCOCC (frequency 2048)\n", "pair 2077: c(C )c(C -> c(C)c(C (frequency 2046)\n", "pair 2078: OC(=O)C 1 -> OC(=O)C1 (frequency 2046)\n", "pair 2079: )C(F)(F) F)c4 -> )C(F)(F)F)c4 (frequency 2044)\n", "pair 2080: CC c1ccc( -> CCc1ccc( (frequency 2043)\n", "pair 2081: c %3 -> c%3 (frequency 2041)\n", "pair 2082: 4 )C(=O)O -> 4)C(=O)O (frequency 2041)\n", "pair 2083: (=S )NC(=O) -> (=S)NC(=O) (frequency 2041)\n", "pair 2084: [C@H]3 O -> [C@H]3O (frequency 2040)\n", "pair 2085: NC(=O) c1cn -> NC(=O)c1cn (frequency 2040)\n", "pair 2086: CN(CC O -> CN(CCO (frequency 2040)\n", "pair 2087: Cc1cc cc(C)c1 -> Cc1cccc(C)c1 (frequency 2039)\n", "pair 2088: )c3 c2 -> )c3c2 (frequency 2035)\n", "pair 2089: (O) (CC -> (O)(CC (frequency 2034)\n", "pair 2090: [C@] (C)(C -> [C@](C)(C (frequency 2033)\n", "pair 2091: F)cc 3 -> F)cc3 (frequency 2032)\n", "pair 2092: OCC (=O)O) -> OCC(=O)O) (frequency 2026)\n", "pair 2093: c3ccccc3 )c( -> c3ccccc3)c( (frequency 2023)\n", "pair 2094: ncc 4 -> ncc4 (frequency 2020)\n", "pair 2095: [C@]12C ) -> [C@]12C) (frequency 2020)\n", "pair 2096: c2 4 -> c24 (frequency 2019)\n", "pair 2097: c3cccc4 ccccc3 -> c3cccc4ccccc3 (frequency 2016)\n", "pair 2098: ccc( OC)cc -> ccc(OC)cc (frequency 2013)\n", "pair 2099: O[C@@H] 4 -> O[C@@H]4 (frequency 2011)\n", "pair 2100: C [C@H]1C -> C[C@H]1C (frequency 2011)\n", "pair 2101: O [C@@H](C) -> O[C@@H](C) (frequency 2010)\n", "pair 2102: F c1ccc2 -> Fc1ccc2 (frequency 2010)\n", "pair 2103: O=C( NCC -> O=C(NCC (frequency 2009)\n", "pair 2104: CN(C) c1ccc( -> CN(C)c1ccc( (frequency 2009)\n", "pair 2105: CN1 CCN(C -> CN1CCN(C (frequency 2007)\n", "pair 2106: c3ccc(cc 3)c4 -> c3ccc(cc3)c4 (frequency 2006)\n", "pair 2107: c2 oc(nn -> c2oc(nn (frequency 2003)\n", "pair 2108: \\C=C\\ 3/ -> \\C=C\\3/ (frequency 2002)\n", "pair 2109: c2c1 ) -> c2c1) (frequency 2001)\n", "pair 2110: [nH] 4 -> [nH]4 (frequency 2000)\n", "pair 2111: NS(=O)(=O) c1ccc( -> NS(=O)(=O)c1ccc( (frequency 2000)\n", "pair 2112: )c6 ccccc6 -> )c6ccccc6 (frequency 1999)\n", "pair 2113: c1ccc(cc1)C2 =N -> c1ccc(cc1)C2=N (frequency 1996)\n", "pair 2114: nc( n2) -> nc(n2) (frequency 1992)\n", "pair 2115: (O) C(=O) -> (O)C(=O) (frequency 1992)\n", "pair 2116: N c1cc( -> Nc1cc( (frequency 1990)\n", "pair 2117: CC[C@H](C) [C@@H]1 -> CC[C@H](C)[C@@H]1 (frequency 1990)\n", "pair 2118: ( N1 -> (N1 (frequency 1990)\n", "pair 2119: ccc 7 -> ccc7 (frequency 1986)\n", "pair 2120: C(=O)N[C@@H](C c2ccccc2) -> C(=O)N[C@@H](Cc2ccccc2) (frequency 1984)\n", "pair 2121: 3CCCCC 3 -> 3CCCCC3 (frequency 1984)\n", "pair 2122: c2 ncn -> c2ncn (frequency 1983)\n", "pair 2123: CC(= CCC -> CC(=CCC (frequency 1982)\n", "pair 2124: c1ccc 2CC -> c1ccc2CC (frequency 1979)\n", "pair 2125: COP(=O)(O) O[C@H] -> COP(=O)(O)O[C@H] (frequency 1979)\n", "pair 2126: c3c( [nH] -> c3c([nH] (frequency 1977)\n", "pair 2127: c2 oc( -> c2oc( (frequency 1976)\n", "pair 2128: [C@H]( OC) -> [C@H](OC) (frequency 1976)\n", "pair 2129: COc1ccc( CC -> COc1ccc(CC (frequency 1976)\n", "pair 2130: Cc1cc cc(C -> Cc1cccc(C (frequency 1975)\n", "pair 2131: 8 ) -> 8) (frequency 1974)\n", "pair 2132: # C -> #C (frequency 1974)\n", "pair 2133: (CC =C -> (CC=C (frequency 1973)\n", "pair 2134: \\N=C\\ 2/ -> \\N=C\\2/ (frequency 1971)\n", "pair 2135: FC (F)(F)C -> FC(F)(F)C (frequency 1971)\n", "pair 2136: Cl c1cccc( -> Clc1cccc( (frequency 1971)\n", "pair 2137: 5CCCC 5 -> 5CCCC5 (frequency 1971)\n", "pair 2138: )c 9 -> )c9 (frequency 1970)\n", "pair 2139: ( NC -> (NC (frequency 1970)\n", "pair 2140: c4 nc5ccccc5 -> c4nc5ccccc5 (frequency 1968)\n", "pair 2141: O c1c( -> Oc1c( (frequency 1968)\n", "pair 2142: )C 1 -> )C1 (frequency 1968)\n", "pair 2143: [nH] 1 -> [nH]1 (frequency 1966)\n", "pair 2144: NC(=O)C SC -> NC(=O)CSC (frequency 1965)\n", "pair 2145: [C@H] 5CC -> [C@H]5CC (frequency 1964)\n", "pair 2146: C [C@@H](CO) -> C[C@@H](CO) (frequency 1963)\n", "pair 2147: 1)c2ccccc 2 -> 1)c2ccccc2 (frequency 1963)\n", "pair 2148: c4 ) -> c4) (frequency 1962)\n", "pair 2149: )C(F)(F)F )C(F)(F)F -> )C(F)(F)F)C(F)(F)F (frequency 1962)\n", "pair 2150: c4 s -> c4s (frequency 1959)\n", "pair 2151: NC(=O)c2 cc3 -> NC(=O)c2cc3 (frequency 1957)\n", "pair 2152: n2 )c1 -> n2)c1 (frequency 1955)\n", "pair 2153: cccs 3 -> cccs3 (frequency 1954)\n", "pair 2154: c( nn -> c(nn (frequency 1953)\n", "pair 2155: [C@H](CC (=O)N -> [C@H](CC(=O)N (frequency 1953)\n", "pair 2156: [C@@]2 3 -> [C@@]23 (frequency 1953)\n", "pair 2157: ccc (Cl)c(Cl)c -> ccc(Cl)c(Cl)c (frequency 1952)\n", "pair 2158: Cc1ccc(C )c( -> Cc1ccc(C)c( (frequency 1952)\n", "pair 2159: CCn1 c( -> CCn1c( (frequency 1951)\n", "pair 2160: 3CCOCC 3) -> 3CCOCC3) (frequency 1950)\n", "pair 2161: O) C(=O)N -> O)C(=O)N (frequency 1947)\n", "pair 2162: cc(Cl) ccc2 -> cc(Cl)ccc2 (frequency 1946)\n", "pair 2163: NC(=O)C =C -> NC(=O)C=C (frequency 1946)\n", "pair 2164: (CC (=O)NC -> (CC(=O)NC (frequency 1946)\n", "pair 2165: 2 )cc1 -> 2)cc1 (frequency 1944)\n", "pair 2166: ccc 4C -> ccc4C (frequency 1943)\n", "pair 2167: cc(cn 1)c2 -> cc(cn1)c2 (frequency 1942)\n", "pair 2168: N2CCN(CC 2)c3 -> N2CCN(CC2)c3 (frequency 1942)\n", "pair 2169: c1 4 -> c14 (frequency 1941)\n", "pair 2170: Cc1o nc(C) -> Cc1onc(C) (frequency 1941)\n", "pair 2171: OC (C)C -> OC(C)C (frequency 1940)\n", "pair 2172: CC(C)C [C@@H]1 -> CC(C)C[C@@H]1 (frequency 1939)\n", "pair 2173: N 1 -> N1 (frequency 1938)\n", "pair 2174: c(C )c -> c(C)c (frequency 1937)\n", "pair 2175: P(=O)( OCC -> P(=O)(OCC (frequency 1937)\n", "pair 2176: C [C@H](C -> C[C@H](C (frequency 1937)\n", "pair 2177: (C)(C)[C@@H]5CC [C@@]34C) -> (C)(C)[C@@H]5CC[C@@]34C) (frequency 1935)\n", "pair 2178: F)c 2) -> F)c2) (frequency 1934)\n", "pair 2179: (= CC(=O)O -> (=CC(=O)O (frequency 1934)\n", "pair 2180: c1 csc( -> c1csc( (frequency 1933)\n", "pair 2181: N(C) S(=O)(=O) -> N(C)S(=O)(=O) (frequency 1932)\n", "pair 2182: c2cc( O) -> c2cc(O) (frequency 1931)\n", "pair 2183: c1ccccc1) C(=O) -> c1ccccc1)C(=O) (frequency 1931)\n", "pair 2184: S1 (=O)=O) -> S1(=O)=O) (frequency 1931)\n", "pair 2185: 7 )C -> 7)C (frequency 1930)\n", "pair 2186: c3cccc n3 -> c3ccccn3 (frequency 1929)\n", "pair 2187: (C) C(=O)N -> (C)C(=O)N (frequency 1927)\n", "pair 2188: C(F)(F) F) -> C(F)(F)F) (frequency 1922)\n", "pair 2189: C (N -> C(N (frequency 1921)\n", "pair 2190: cc(C (=O) -> cc(C(=O) (frequency 1920)\n", "pair 2191: cc nc(N -> ccnc(N (frequency 1913)\n", "pair 2192: c1ccc(cc1 Cl -> c1ccc(cc1Cl (frequency 1910)\n", "pair 2193: [C@H](C c3ccccc3) -> [C@H](Cc3ccccc3) (frequency 1908)\n", "pair 2194: nc (Cl) -> nc(Cl) (frequency 1905)\n", "pair 2195: c2ccc(cc 2)c3ccccc3 -> c2ccc(cc2)c3ccccc3 (frequency 1904)\n", "pair 2196: c4 occc4 -> c4occc4 (frequency 1901)\n", "pair 2197: [C@H](CC (C)C) -> [C@H](CC(C)C) (frequency 1899)\n", "pair 2198: N [C@H](C -> N[C@H](C (frequency 1898)\n", "pair 2199: 3 = -> 3= (frequency 1897)\n", "pair 2200: CCC S -> CCCS (frequency 1896)\n", "pair 2201: 3)C #N -> 3)C#N (frequency 1896)\n", "pair 2202: c(C) c1 -> c(C)c1 (frequency 1894)\n", "pair 2203: [C@@] 7 -> [C@@]7 (frequency 1894)\n", "pair 2204: \\C(=C/ 1 -> \\C(=C/1 (frequency 1893)\n", "pair 2205: \\N=C\\ 1/ -> \\N=C\\1/ (frequency 1887)\n", "pair 2206: ([H] ) -> ([H]) (frequency 1885)\n", "pair 2207: c3 c4 -> c3c4 (frequency 1884)\n", "pair 2208: =CC =CC -> =CC=CC (frequency 1883)\n", "pair 2209: ccc nc4 -> cccnc4 (frequency 1880)\n", "pair 2210: CO CCN1 -> COCCN1 (frequency 1880)\n", "pair 2211: nc(C (=O)N -> nc(C(=O)N (frequency 1879)\n", "pair 2212: c1ccc(C) cc1 -> c1ccc(C)cc1 (frequency 1879)\n", "pair 2213: [C@@H]3 O[C@H](C -> [C@@H]3O[C@H](C (frequency 1879)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 2214: \\C(=N/ O)\\ -> \\C(=N/O)\\ (frequency 1877)\n", "pair 2215: 1) \\ -> 1)\\ (frequency 1877)\n", "pair 2216: [nH] nc( -> [nH]nc( (frequency 1876)\n", "pair 2217: O c5 -> Oc5 (frequency 1874)\n", "pair 2218: F)cc 1 -> F)cc1 (frequency 1874)\n", "pair 2219: 4 )cc3 -> 4)cc3 (frequency 1874)\n", "pair 2220: 2 3 -> 23 (frequency 1874)\n", "pair 2221: c(C )c( -> c(C)c( (frequency 1873)\n", "pair 2222: c4cc( O) -> c4cc(O) (frequency 1872)\n", "pair 2223: CC S(=O)(=O)N -> CCS(=O)(=O)N (frequency 1872)\n", "pair 2224: ccccc 7 -> ccccc7 (frequency 1871)\n", "pair 2225: \\C(=C\\ CC -> \\C(=C\\CC (frequency 1871)\n", "pair 2226: OC )C(=O) -> OC)C(=O) (frequency 1871)\n", "pair 2227: )C(=O)N[C@@H](CC (=O)N -> )C(=O)N[C@@H](CC(=O)N (frequency 1870)\n", "pair 2228: c4 ccccc14 -> c4ccccc14 (frequency 1868)\n", "pair 2229: ccc(F)cc 5 -> ccc(F)cc5 (frequency 1867)\n", "pair 2230: [C@@H]3CC CN3C(=O) -> [C@@H]3CCCN3C(=O) (frequency 1867)\n", "pair 2231: c1ncc cc1 -> c1ncccc1 (frequency 1866)\n", "pair 2232: cc( OC) -> cc(OC) (frequency 1865)\n", "pair 2233: ( c3ccccc3)c4ccccc4 -> (c3ccccc3)c4ccccc4 (frequency 1865)\n", "pair 2234: c3ccccc3 )c2 -> c3ccccc3)c2 (frequency 1864)\n", "pair 2235: C(=O)N 1CC -> C(=O)N1CC (frequency 1864)\n", "pair 2236: n3 cncn -> n3cncn (frequency 1863)\n", "pair 2237: c(O) c( -> c(O)c( (frequency 1863)\n", "pair 2238: )C(F)(F) F)c2 -> )C(F)(F)F)c2 (frequency 1863)\n", "pair 2239: (Cl) ccc1 -> (Cl)ccc1 (frequency 1863)\n", "pair 2240: c2ccc(F)cc 2 -> c2ccc(F)cc2 (frequency 1862)\n", "pair 2241: nc1 3 -> nc13 (frequency 1859)\n", "pair 2242: 2CC CO -> 2CCCO (frequency 1859)\n", "pair 2243: c3ccccc3 C(=O) -> c3ccccc3C(=O) (frequency 1857)\n", "pair 2244: c2ccccc2) C(=O) -> c2ccccc2)C(=O) (frequency 1854)\n", "pair 2245: [C@H](CC CCN -> [C@H](CCCCN (frequency 1851)\n", "pair 2246: c4 cc3 -> c4cc3 (frequency 1850)\n", "pair 2247: )c4 cccc -> )c4cccc (frequency 1850)\n", "pair 2248: )C (C)(C) -> )C(C)(C) (frequency 1850)\n", "pair 2249: CCCC (C) -> CCCC(C) (frequency 1847)\n", "pair 2250: c1ccccc 1CC -> c1ccccc1CC (frequency 1846)\n", "pair 2251: nn n[nH] -> nnn[nH] (frequency 1845)\n", "pair 2252: cc1 OC -> cc1OC (frequency 1844)\n", "pair 2253: cc [nH] -> cc[nH] (frequency 1843)\n", "pair 2254: [C@@]3 4C -> [C@@]34C (frequency 1843)\n", "pair 2255: c2ccccc1 2)C(=O)N -> c2ccccc12)C(=O)N (frequency 1841)\n", "pair 2256: )c4 ccc(Cl)cc -> )c4ccc(Cl)cc (frequency 1841)\n", "pair 2257: c3ccccc3) C(=O) -> c3ccccc3)C(=O) (frequency 1839)\n", "pair 2258: CCC(CC 1)c2 -> CCC(CC1)c2 (frequency 1839)\n", "pair 2259: 5 (CC -> 5(CC (frequency 1839)\n", "pair 2260: [C@@H]1CC [C@H](CC -> [C@@H]1CC[C@H](CC (frequency 1838)\n", "pair 2261: =CC (= -> =CC(= (frequency 1836)\n", "pair 2262: [C@H]2 [C@@H]3 -> [C@H]2[C@@H]3 (frequency 1835)\n", "pair 2263: [C@@]1 (C) -> [C@@]1(C) (frequency 1835)\n", "pair 2264: COc1ccc( NC(=O) -> COc1ccc(NC(=O) (frequency 1834)\n", "pair 2265: c3cc( O) -> c3cc(O) (frequency 1833)\n", "pair 2266: c6ccccc6 ) -> c6ccccc6) (frequency 1832)\n", "pair 2267: c2nc( cs -> c2nc(cs (frequency 1830)\n", "pair 2268: c2ccc s2) -> c2cccs2) (frequency 1830)\n", "pair 2269: S(=O)(=O)N C -> S(=O)(=O)NC (frequency 1830)\n", "pair 2270: O=C( NC1 -> O=C(NC1 (frequency 1828)\n", "pair 2271: 3) [N+](=O)[O-] -> 3)[N+](=O)[O-] (frequency 1828)\n", "pair 2272: .OC(=O)C(F)(F)F .OC(=O)C(F)(F)F -> .OC(=O)C(F)(F)F.OC(=O)C(F)(F)F (frequency 1828)\n", "pair 2273: CC [C@@H](C) -> CC[C@@H](C) (frequency 1827)\n", "pair 2274: c3ccc( N -> c3ccc(N (frequency 1826)\n", "pair 2275: CC OCC -> CCOCC (frequency 1826)\n", "pair 2276: O)[C@H](O) [C@H](O) -> O)[C@H](O)[C@H](O) (frequency 1823)\n", "pair 2277: 2)c4 ccccc4 -> 2)c4ccccc4 (frequency 1823)\n", "pair 2278: CO CCO -> COCCO (frequency 1822)\n", "pair 2279: N =N -> N=N (frequency 1821)\n", "pair 2280: CC 3 -> CC3 (frequency 1821)\n", "pair 2281: nc( NCC -> nc(NCC (frequency 1819)\n", "pair 2282: NC(=O)[C@@H](N) CC -> NC(=O)[C@@H](N)CC (frequency 1819)\n", "pair 2283: 5 )c( -> 5)c( (frequency 1819)\n", "pair 2284: B (O) -> B(O) (frequency 1818)\n", "pair 2285: cn cc -> cncc (frequency 1817)\n", "pair 2286: O c1ccc(C -> Oc1ccc(C (frequency 1817)\n", "pair 2287: O 3 -> O3 (frequency 1816)\n", "pair 2288: NC(=O)C 2=C -> NC(=O)C2=C (frequency 1816)\n", "pair 2289: COc1ccc(cc1) C(=O)N -> COc1ccc(cc1)C(=O)N (frequency 1814)\n", "pair 2290: c1ccc2c( c1) -> c1ccc2c(c1) (frequency 1813)\n", "pair 2291: 2C (C -> 2C(C (frequency 1813)\n", "pair 2292: CC(C)(C) OC(=O)N -> CC(C)(C)OC(=O)N (frequency 1812)\n", "pair 2293: \\C(=N\\ O)\\ -> \\C(=N\\O)\\ (frequency 1811)\n", "pair 2294: O c1ccc(cc1)c2 -> Oc1ccc(cc1)c2 (frequency 1811)\n", "pair 2295: nc( NC(=O) -> nc(NC(=O) (frequency 1810)\n", "pair 2296: c2C 1=O) -> c2C1=O) (frequency 1808)\n", "pair 2297: F) ccc1 -> F)ccc1 (frequency 1804)\n", "pair 2298: CCN1 CCN(CC -> CCN1CCN(CC (frequency 1804)\n", "pair 2299: 4 )C2=O -> 4)C2=O (frequency 1803)\n", "pair 2300: CCCC CCCCC -> CCCCCCCCC (frequency 1802)\n", "pair 2301: c2ccc( F)c( -> c2ccc(F)c( (frequency 1801)\n", "pair 2302: (C)C )C(=O)O -> (C)C)C(=O)O (frequency 1800)\n", "pair 2303: 3) O -> 3)O (frequency 1798)\n", "pair 2304: 2)N 3C -> 2)N3C (frequency 1797)\n", "pair 2305: 2 =NC -> 2=NC (frequency 1794)\n", "pair 2306: N(C 1=O) -> N(C1=O) (frequency 1793)\n", "pair 2307: )c4 ccc(F)cc -> )c4ccc(F)cc (frequency 1793)\n", "pair 2308: c3ccccc3 )cc1 -> c3ccccc3)cc1 (frequency 1792)\n", "pair 2309: CCCN(CC C -> CCCN(CCC (frequency 1792)\n", "pair 2310: c2cccc(c2 )S(=O)(=O)N -> c2cccc(c2)S(=O)(=O)N (frequency 1790)\n", "pair 2311: ccccc1 3 -> ccccc13 (frequency 1788)\n", "pair 2312: n4 )C -> n4)C (frequency 1787)\n", "pair 2313: )C(=O) C -> )C(=O)C (frequency 1787)\n", "pair 2314: 5 CCNCC -> 5CCNCC (frequency 1786)\n", "pair 2315: ) n2 -> )n2 (frequency 1786)\n", "pair 2316: c6 ccc(cc -> c6ccc(cc (frequency 1785)\n", "pair 2317: O [C@H]3 -> O[C@H]3 (frequency 1785)\n", "pair 2318: CN1 CCC(CC1) -> CN1CCC(CC1) (frequency 1784)\n", "pair 2319: CC(C) [C@H]( -> CC(C)[C@H]( (frequency 1784)\n", "pair 2320: 3 CCCCCC -> 3CCCCCC (frequency 1781)\n", "pair 2321: cc( o -> cc(o (frequency 1780)\n", "pair 2322: c3cccc (C -> c3cccc(C (frequency 1777)\n", "pair 2323: CCN(C (=O) -> CCN(C(=O) (frequency 1777)\n", "pair 2324: CC1 (CC -> CC1(CC (frequency 1775)\n", "pair 2325: CO c1n -> COc1n (frequency 1774)\n", "pair 2326: c3cccc (C)c3 -> c3cccc(C)c3 (frequency 1773)\n", "pair 2327: c2ccc(cc 2C -> c2ccc(cc2C (frequency 1773)\n", "pair 2328: CN c1nc( -> CNc1nc( (frequency 1773)\n", "pair 2329: )C 1=O) -> )C1=O) (frequency 1773)\n", "pair 2330: (F) F -> (F)F (frequency 1771)\n", "pair 2331: n 5) -> n5) (frequency 1770)\n", "pair 2332: N) \\ -> N)\\ (frequency 1770)\n", "pair 2333: 2)c3ccc(Cl)cc 3 -> 2)c3ccc(Cl)cc3 (frequency 1769)\n", "pair 2334: c1ccc (Cl)c -> c1ccc(Cl)c (frequency 1763)\n", "pair 2335: [C@@]3 4 -> [C@@]34 (frequency 1763)\n", "pair 2336: O c2ccccc2 -> Oc2ccccc2 (frequency 1762)\n", "pair 2337: )cc1 2 -> )cc12 (frequency 1761)\n", "pair 2338: c3ccccc3C l -> c3ccccc3Cl (frequency 1759)\n", "pair 2339: cc(Cl) ccc4 -> cc(Cl)ccc4 (frequency 1758)\n", "pair 2340: (C)C) C -> (C)C)C (frequency 1758)\n", "pair 2341: NC(=O)[C@H](C c3ccccc3) -> NC(=O)[C@H](Cc3ccccc3) (frequency 1755)\n", "pair 2342: 4 )c -> 4)c (frequency 1755)\n", "pair 2343: CC(C) (O) -> CC(C)(O) (frequency 1750)\n", "pair 2344: 4CC5CC (CC(C -> 4CC5CC(CC(C (frequency 1749)\n", "pair 2345: c3 cs -> c3cs (frequency 1746)\n", "pair 2346: CC(=O) N -> CC(=O)N (frequency 1746)\n", "pair 2347: CO c1ccc(Cl)cc1 -> COc1ccc(Cl)cc1 (frequency 1745)\n", "pair 2348: 1=C N(C -> 1=CN(C (frequency 1745)\n", "pair 2349: ) ccc1 -> )ccc1 (frequency 1744)\n", "pair 2350: nc( [nH] -> nc([nH] (frequency 1742)\n", "pair 2351: 1) C(=O)O -> 1)C(=O)O (frequency 1741)\n", "pair 2352: [C@@] (O)(C -> [C@@](O)(C (frequency 1740)\n", "pair 2353: )c( c2 -> )c(c2 (frequency 1740)\n", "pair 2354: NC(=O)C )C -> NC(=O)C)C (frequency 1739)\n", "pair 2355: c3ccccc3 c2 -> c3ccccc3c2 (frequency 1737)\n", "pair 2356: c5 ccncc -> c5ccncc (frequency 1736)\n", "pair 2357: CC1=C N( -> CC1=CN( (frequency 1736)\n", "pair 2358: 3(CC 2) -> 3(CC2) (frequency 1736)\n", "pair 2359: c4cccc( F)c4 -> c4cccc(F)c4 (frequency 1735)\n", "pair 2360: [C@]3 (C)CC -> [C@]3(C)CC (frequency 1735)\n", "pair 2361: N1C [C@@H](C) -> N1C[C@@H](C) (frequency 1734)\n", "pair 2362: O c1ccc(cc1) -> Oc1ccc(cc1) (frequency 1730)\n", "pair 2363: 1CCN(CC 1)C(=O) -> 1CCN(CC1)C(=O) (frequency 1730)\n", "pair 2364: n2 3 -> n23 (frequency 1729)\n", "pair 2365: ccc(Cl)cc 3 -> ccc(Cl)cc3 (frequency 1729)\n", "pair 2366: CO C(=O)N1 -> COC(=O)N1 (frequency 1728)\n", "pair 2367: CCCC (C -> CCCC(C (frequency 1727)\n", "pair 2368: c3cccc n3) -> c3ccccn3) (frequency 1726)\n", "pair 2369: Cn1 cc( -> Cn1cc( (frequency 1726)\n", "pair 2370: c5 c4 -> c5c4 (frequency 1725)\n", "pair 2371: [N+](=O)[O-] )cc1 -> [N+](=O)[O-])cc1 (frequency 1725)\n", "pair 2372: N=C( S)N -> N=C(S)N (frequency 1723)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 2373: \\C=C \\C=C\\ -> \\C=C\\C=C\\ (frequency 1722)\n", "pair 2374: N (C)C -> N(C)C (frequency 1721)\n", "pair 2375: 2)C(=O)NC 1=O -> 2)C(=O)NC1=O (frequency 1720)\n", "pair 2376: NC(=O) c3cc( -> NC(=O)c3cc( (frequency 1719)\n", "pair 2377: [C@@]4 (C)CC -> [C@@]4(C)CC (frequency 1718)\n", "pair 2378: CC OC -> CCOC (frequency 1718)\n", "pair 2379: c1C #N -> c1C#N (frequency 1717)\n", "pair 2380: CN(CC C -> CN(CCC (frequency 1717)\n", "pair 2381: 4CC5CC(CC(C 5)C -> 4CC5CC(CC(C5)C (frequency 1717)\n", "pair 2382: S2 (=O)=O) -> S2(=O)=O) (frequency 1716)\n", "pair 2383: O c2cc( -> Oc2cc( (frequency 1714)\n", "pair 2384: 1 = -> 1= (frequency 1712)\n", "pair 2385: c1ccccc1 )c2ccccc -> c1ccccc1)c2ccccc (frequency 1711)\n", "pair 2386: CC( NC(=O) -> CC(NC(=O) (frequency 1709)\n", "pair 2387: [C@@H](O) [C@@H](O[C@@H] -> [C@@H](O)[C@@H](O[C@@H] (frequency 1708)\n", "pair 2388: c2ccc3 OCCO -> c2ccc3OCCO (frequency 1707)\n", "pair 2389: (=O)N (C -> (=O)N(C (frequency 1707)\n", "pair 2390: ccccc2 3 -> ccccc23 (frequency 1706)\n", "pair 2391: C(=O)N CCC -> C(=O)NCCC (frequency 1705)\n", "pair 2392: OCC =C -> OCC=C (frequency 1703)\n", "pair 2393: )C(=O)N [C@@H](C) -> )C(=O)N[C@@H](C) (frequency 1703)\n", "pair 2394: c(Cl)cc (Cl)cc -> c(Cl)cc(Cl)cc (frequency 1702)\n", "pair 2395: )c2 3 -> )c23 (frequency 1701)\n", "pair 2396: 2 (C -> 2(C (frequency 1696)\n", "pair 2397: OS(=O)(=O) O) -> OS(=O)(=O)O) (frequency 1695)\n", "pair 2398: NC(=O)N CC -> NC(=O)NCC (frequency 1694)\n", "pair 2399: C(=O)N 2CC -> C(=O)N2CC (frequency 1692)\n", "pair 2400: c4cc (Cl) -> c4cc(Cl) (frequency 1691)\n", "pair 2401: )C(=O)N [C@@H](CO) -> )C(=O)N[C@@H](CO) (frequency 1690)\n", "pair 2402: c1ccc( N -> c1ccc(N (frequency 1689)\n", "pair 2403: [C@@]3 (C -> [C@@]3(C (frequency 1688)\n", "pair 2404: C(=O)N[C@@H](C (C)C)C(=O)N -> C(=O)N[C@@H](C(C)C)C(=O)N (frequency 1688)\n", "pair 2405: 4 CCC(CC -> 4CCC(CC (frequency 1688)\n", "pair 2406: 3 CCNCC -> 3CCNCC (frequency 1688)\n", "pair 2407: (C c2ccccc2) -> (Cc2ccccc2) (frequency 1688)\n", "pair 2408: n 2)C(=O)N -> n2)C(=O)N (frequency 1687)\n", "pair 2409: c5ccc(cc 5 -> c5ccc(cc5 (frequency 1687)\n", "pair 2410: c5cccc( c5 -> c5cccc(c5 (frequency 1686)\n", "pair 2411: c3c[nH]c4ccccc3 4) -> c3c[nH]c4ccccc34) (frequency 1685)\n", "pair 2412: OC(=O) [C@H](C -> OC(=O)[C@H](C (frequency 1684)\n", "pair 2413: 3 =C( -> 3=C( (frequency 1683)\n", "pair 2414: C c1cccc(c1 -> Cc1cccc(c1 (frequency 1682)\n", "pair 2415: 5 =O -> 5=O (frequency 1682)\n", "pair 2416: 2) [N+](=O)[O-] -> 2)[N+](=O)[O-] (frequency 1682)\n", "pair 2417: c1cccc2 ccccc1 -> c1cccc2ccccc1 (frequency 1679)\n", "pair 2418: C(=O) OC -> C(=O)OC (frequency 1678)\n", "pair 2419: 2CC (=N -> 2CC(=N (frequency 1678)\n", "pair 2420: c3ccccc3C 2=O -> c3ccccc3C2=O (frequency 1677)\n", "pair 2421: CC S(=O)(=O) -> CCS(=O)(=O) (frequency 1676)\n", "pair 2422: O[C@H] 4 -> O[C@H]4 (frequency 1674)\n", "pair 2423: =C 1) -> =C1) (frequency 1674)\n", "pair 2424: cc (Cl)cc -> cc(Cl)cc (frequency 1673)\n", "pair 2425: CN 3C -> CN3C (frequency 1673)\n", "pair 2426: [C@@H](CC C -> [C@@H](CCC (frequency 1672)\n", "pair 2427: c3ccc s3) -> c3cccs3) (frequency 1671)\n", "pair 2428: c2ccc( NC(=O)C -> c2ccc(NC(=O)C (frequency 1671)\n", "pair 2429: c3occc 3) -> c3occc3) (frequency 1670)\n", "pair 2430: c2ccc nc2 -> c2cccnc2 (frequency 1670)\n", "pair 2431: c%1 2 -> c%12 (frequency 1669)\n", "pair 2432: c2ccccc 2)c3ccccc3 -> c2ccccc2)c3ccccc3 (frequency 1668)\n", "pair 2433: 4)CC 2 -> 4)CC2 (frequency 1668)\n", "pair 2434: cn c3 -> cnc3 (frequency 1667)\n", "pair 2435: )C (C)(C)C -> )C(C)(C)C (frequency 1667)\n", "pair 2436: n c2ccccc1 -> nc2ccccc1 (frequency 1666)\n", "pair 2437: )c2C 1=O -> )c2C1=O (frequency 1665)\n", "pair 2438: c3c(F)cc cc3 -> c3c(F)cccc3 (frequency 1664)\n", "pair 2439: c4ccc nc4 -> c4cccnc4 (frequency 1663)\n", "pair 2440: nn (C -> nn(C (frequency 1662)\n", "pair 2441: Cc1 c(C -> Cc1c(C (frequency 1661)\n", "pair 2442: c2ccc (C)cc2 -> c2ccc(C)cc2 (frequency 1660)\n", "pair 2443: 3CCN(CC 3)c4 -> 3CCN(CC3)c4 (frequency 1660)\n", "pair 2444: CC (=C) -> CC(=C) (frequency 1659)\n", "pair 2445: c2c(C 1) -> c2c(C1) (frequency 1654)\n", "pair 2446: ccc(cc 3 -> ccc(cc3 (frequency 1653)\n", "pair 2447: Cc1ccc(cc1) S(=O)(=O) -> Cc1ccc(cc1)S(=O)(=O) (frequency 1653)\n", "pair 2448: c3ccc4ccccc4 c3 -> c3ccc4ccccc4c3 (frequency 1652)\n", "pair 2449: CCC 4 -> CCC4 (frequency 1650)\n", "pair 2450: CN2 CCC -> CN2CCC (frequency 1649)\n", "pair 2451: 1CCC [C@H]1 -> 1CCC[C@H]1 (frequency 1649)\n", "pair 2452: cc( OC)c(OC -> cc(OC)c(OC (frequency 1648)\n", "pair 2453: CCN(CC )C -> CCN(CC)C (frequency 1648)\n", "pair 2454: c2ccc s2 -> c2cccs2 (frequency 1647)\n", "pair 2455: c2ccccc2 )c( -> c2ccccc2)c( (frequency 1646)\n", "pair 2456: [C@@H]4CC CN4C(=O) -> [C@@H]4CCCN4C(=O) (frequency 1646)\n", "pair 2457: [C@@H](C O -> [C@@H](CO (frequency 1646)\n", "pair 2458: 4)CC 1 -> 4)CC1 (frequency 1646)\n", "pair 2459: cn 1)c2 -> cn1)c2 (frequency 1645)\n", "pair 2460: c3ccc( O -> c3ccc(O (frequency 1645)\n", "pair 2461: )C #N -> )C#N (frequency 1645)\n", "pair 2462: OC[C@H]1 O[C@H]( -> OC[C@H]1O[C@H]( (frequency 1644)\n", "pair 2463: c4ccccc4 c3 -> c4ccccc4c3 (frequency 1642)\n", "pair 2464: c1cc( cc(c1 -> c1cc(cc(c1 (frequency 1642)\n", "pair 2465: C(=O)N (C)C -> C(=O)N(C)C (frequency 1640)\n", "pair 2466: c1nn ( -> c1nn( (frequency 1639)\n", "pair 2467: =C(C (=O)NC -> =C(C(=O)NC (frequency 1638)\n", "pair 2468: O)c( OC -> O)c(OC (frequency 1637)\n", "pair 2469: CCOC(=O)C 1=C(C) -> CCOC(=O)C1=C(C) (frequency 1637)\n", "pair 2470: n1 C -> n1C (frequency 1636)\n", "pair 2471: c3n cc( -> c3ncc( (frequency 1634)\n", "pair 2472: c3ccc(cc 3)C(=O)N -> c3ccc(cc3)C(=O)N (frequency 1633)\n", "pair 2473: c1 oc(C -> c1oc(C (frequency 1632)\n", "pair 2474: N )c3 -> N)c3 (frequency 1631)\n", "pair 2475: 2) n1 -> 2)n1 (frequency 1631)\n", "pair 2476: c( O -> c(O (frequency 1630)\n", "pair 2477: [C@H](CC CNC(=N)N) -> [C@H](CCCNC(=N)N) (frequency 1630)\n", "pair 2478: 3)c4ccc(Cl)cc 4 -> 3)c4ccc(Cl)cc4 (frequency 1630)\n", "pair 2479: CN(C (=O)O -> CN(C(=O)O (frequency 1629)\n", "pair 2480: CC1 =C( -> CC1=C( (frequency 1626)\n", "pair 2481: c6 ccc(O)cc -> c6ccc(O)cc (frequency 1624)\n", "pair 2482: CCO c1ccc(C -> CCOc1ccc(C (frequency 1624)\n", "pair 2483: I ) -> I) (frequency 1623)\n", "pair 2484: c3 C(=O) -> c3C(=O) (frequency 1622)\n", "pair 2485: c2c1 )N -> c2c1)N (frequency 1622)\n", "pair 2486: nc( nc3 -> nc(nc3 (frequency 1620)\n", "pair 2487: NC(=O) CCC -> NC(=O)CCC (frequency 1620)\n", "pair 2488: 9 C -> 9C (frequency 1620)\n", "pair 2489: NC(=O) O -> NC(=O)O (frequency 1619)\n", "pair 2490: CC[C@H](C) [C@H](NC(=O) -> CC[C@H](C)[C@H](NC(=O) (frequency 1619)\n", "pair 2491: [C@H](NC(=O)[C@H](C c1ccccc1) -> [C@H](NC(=O)[C@H](Cc1ccccc1) (frequency 1618)\n", "pair 2492: c3ccc( F)c( -> c3ccc(F)c( (frequency 1617)\n", "pair 2493: \\N=C( \\ -> \\N=C(\\ (frequency 1617)\n", "pair 2494: 3CCC (C -> 3CCC(C (frequency 1616)\n", "pair 2495: F) ccc2 -> F)ccc2 (frequency 1615)\n", "pair 2496: C[C@]12CC [C@H]3[C@@H](CC -> C[C@]12CC[C@H]3[C@@H](CC (frequency 1615)\n", "pair 2497: 4)c5 cccc -> 4)c5cccc (frequency 1615)\n", "pair 2498: CCCC N1C(=O) -> CCCCN1C(=O) (frequency 1614)\n", "pair 2499: CC c1cc( -> CCc1cc( (frequency 1614)\n", "pair 2500: )c(C) c1 -> )c(C)c1 (frequency 1614)\n", "pair 2501: c1c[nH] cn1) -> c1c[nH]cn1) (frequency 1613)\n", "pair 2502: 1 CCN(CC1)c2 -> 1CCN(CC1)c2 (frequency 1613)\n", "pair 2503: cn [nH] -> cn[nH] (frequency 1610)\n", "pair 2504: CC(=O)N 1CC -> CC(=O)N1CC (frequency 1610)\n", "pair 2505: n1 )C2 -> n1)C2 (frequency 1609)\n", "pair 2506: CC CO -> CCCO (frequency 1609)\n", "pair 2507: c1ccc( NC(=O)N -> c1ccc(NC(=O)N (frequency 1608)\n", "pair 2508: cc 3C -> cc3C (frequency 1607)\n", "pair 2509: nc 5 -> nc5 (frequency 1606)\n", "pair 2510: c3ccc( NC(=O) -> c3ccc(NC(=O) (frequency 1604)\n", "pair 2511: (C)(C) O -> (C)(C)O (frequency 1604)\n", "pair 2512: 4 )cc2 -> 4)cc2 (frequency 1602)\n", "pair 2513: (F)(F)C (F)(F)C -> (F)(F)C(F)(F)C (frequency 1602)\n", "pair 2514: [C@H]( N(C -> [C@H](N(C (frequency 1600)\n", "pair 2515: CN =C( -> CN=C( (frequency 1599)\n", "pair 2516: C (CC -> C(CC (frequency 1599)\n", "pair 2517: 5 )c1 -> 5)c1 (frequency 1598)\n", "pair 2518: c1ccc2 OCO -> c1ccc2OCO (frequency 1597)\n", "pair 2519: [C@H]2 O -> [C@H]2O (frequency 1597)\n", "pair 2520: C = -> C= (frequency 1597)\n", "pair 2521: c2ccc (Cl)c( -> c2ccc(Cl)c( (frequency 1596)\n", "pair 2522: CC1 CCN(CC -> CC1CCN(CC (frequency 1596)\n", "pair 2523: 4CCOCC 4) -> 4CCOCC4) (frequency 1595)\n", "pair 2524: n2 cc( -> n2cc( (frequency 1594)\n", "pair 2525: 5 )c3 -> 5)c3 (frequency 1594)\n", "pair 2526: 2 )c5 -> 2)c5 (frequency 1594)\n", "pair 2527: [n+] (CC -> [n+](CC (frequency 1593)\n", "pair 2528: NC(=O) c2ccc3 -> NC(=O)c2ccc3 (frequency 1589)\n", "pair 2529: CC1(C) CCC -> CC1(C)CCC (frequency 1589)\n", "pair 2530: ccc( Br)cc -> ccc(Br)cc (frequency 1587)\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "pair 2531: S(=O)(=O) O) -> S(=O)(=O)O) (frequency 1585)\n", "pair 2532: n2 ccc3 -> n2ccc3 (frequency 1584)\n", "pair 2533: Cc1cc( ccc1 -> Cc1cc(ccc1 (frequency 1584)\n", "pair 2534: N(C) C(=O)C -> N(C)C(=O)C (frequency 1583)\n", "pair 2535: CC1 =O -> CC1=O (frequency 1583)\n", "pair 2536: 3 (C -> 3(C (frequency 1583)\n", "pair 2537: 1) O -> 1)O (frequency 1583)\n", "pair 2538: 5 CCN(C)CC -> 5CCN(C)CC (frequency 1582)\n", "pair 2539: (CC 2=O) -> (CC2=O) (frequency 1582)\n", "pair 2540: nc( nc1 -> nc(nc1 (frequency 1581)\n", "pair 2541: c2c( [nH] -> c2c([nH] (frequency 1581)\n", "pair 2542: c1 2)c3 -> c12)c3 (frequency 1581)\n", "pair 2543: 2 CO -> 2CO (frequency 1581)\n", "pair 2544: OC(C O)C -> OC(CO)C (frequency 1580)\n", "pair 2545: ( OC(=O) -> (OC(=O) (frequency 1580)\n", "pair 2546: c4 c(C) -> c4c(C) (frequency 1579)\n", "pair 2547: Br) cc( -> Br)cc( (frequency 1579)\n", "pair 2548: [C@]6 (C) -> [C@]6(C) (frequency 1578)\n", "pair 2549: Nc2 nc(N -> Nc2nc(N (frequency 1575)\n", "pair 2550: )C 4 -> )C4 (frequency 1575)\n", "pair 2551: c3ccc(O)cc 3 -> c3ccc(O)cc3 (frequency 1573)\n", "pair 2552: NC1 = -> NC1= (frequency 1573)\n", "pair 2553: c2ccc 3C -> c2ccc3C (frequency 1572)\n", "pair 2554: (C)C )c3 -> (C)C)c3 (frequency 1572)\n", "pair 2555: ccc 2Cl -> ccc2Cl (frequency 1571)\n", "pair 2556: O=C1 N -> O=C1N (frequency 1571)\n", "pair 2557: 3)c4ccc(F)cc 4 -> 3)c4ccc(F)cc4 (frequency 1571)\n", "pair 2558: (C)(C) O) -> (C)(C)O) (frequency 1571)\n", "pair 2559: CC [C@@H]1 -> CC[C@@H]1 (frequency 1570)\n", "pair 2560: c4 c(O) -> c4c(O) (frequency 1569)\n", "pair 2561: c1 2)C -> c12)C (frequency 1569)\n", "pair 2562: C(=O)O . -> C(=O)O. (frequency 1569)\n", "pair 2563: [C@H]( O[C@H] -> [C@H](O[C@H] (frequency 1568)\n", "pair 2564: OCCOCC OCCOCC -> OCCOCCOCCOCC (frequency 1568)\n", "pair 2565: )cc 2C -> )cc2C (frequency 1568)\n", "pair 2566: c4ccc(O)cc 4) -> c4ccc(O)cc4) (frequency 1566)\n", "pair 2567: ccc(F)cc 3 -> ccc(F)cc3 (frequency 1565)\n", "pair 2568: 4)c5 ccc(cc -> 4)c5ccc(cc (frequency 1565)\n", "pair 2569: [C@@](C) (O) -> [C@@](C)(O) (frequency 1564)\n", "pair 2570: c3ccncc 3 -> c3ccncc3 (frequency 1563)\n", "pair 2571: [C@](C) (O)C -> [C@](C)(O)C (frequency 1562)\n", "pair 2572: O=C(C S -> O=C(CS (frequency 1561)\n", "pair 2573: c2cc( OC)c(OC)c(OC -> c2cc(OC)c(OC)c(OC (frequency 1560)\n", "pair 2574: c4 c5 -> c4c5 (frequency 1558)\n", "pair 2575: o nc2 -> onc2 (frequency 1556)\n", "pair 2576: 3)CC 1 -> 3)CC1 (frequency 1556)\n", "pair 2577: CCCCCCCC CCCCCC -> CCCCCCCCCCCCCC (frequency 1555)\n", "pair 2578: ( NC(=O)N -> (NC(=O)N (frequency 1555)\n", "pair 2579: s c2c1 -> sc2c1 (frequency 1554)\n", "pair 2580: \\C 1=O -> \\C1=O (frequency 1553)\n", "pair 2581: COc1cc(OC) cc(c1 -> COc1cc(OC)cc(c1 (frequency 1553)\n", "pair 2582: [ 1 -> [1 (frequency 1552)\n", "pair 2583: OC(=O) c1cc( -> OC(=O)c1cc( (frequency 1552)\n", "pair 2584: )C2=O) cc1 -> )C2=O)cc1 (frequency 1551)\n", "pair 2585: )C(=O)N[C@@H](CC (C)C)C(=O)N[C@@H](CC -> )C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC (frequency 1551)\n", "pair 2586: ( N(C -> (N(C (frequency 1551)\n", "pair 2587: OC 4 -> OC4 (frequency 1550)\n", "pair 2588: c4 c(C -> c4c(C (frequency 1549)\n", "pair 2589: nn c3 -> nnc3 (frequency 1548)\n", "pair 2590: [S e] -> [Se] (frequency 1548)\n", "pair 2591: P(=O)( S) -> P(=O)(S) (frequency 1548)\n", "pair 2592: )cc1 O -> )cc1O (frequency 1548)\n", "pair 2593: ncn c2 -> ncnc2 (frequency 1547)\n", "pair 2594: nn 4 -> nn4 (frequency 1546)\n", "pair 2595: C(=O)N[C@@H](CCCNC(=N)N) C(=O)N[C@@H](CCCNC(=N)N) -> C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N) (frequency 1545)\n", "pair 2596: ccncc 3 -> ccncc3 (frequency 1544)\n", "pair 2597: c4ccc(Cl)cc 4) -> c4ccc(Cl)cc4) (frequency 1544)\n", "pair 2598: [C@H]( NC -> [C@H](NC (frequency 1544)\n", "pair 2599: O c1ccc(cc1 -> Oc1ccc(cc1 (frequency 1544)\n", "pair 2600: CCN(C 1)c2 -> CCN(C1)c2 (frequency 1543)\n", "pair 2601: 2 C(=O)N -> 2C(=O)N (frequency 1543)\n", "pair 2602: c1) [N+](=O)[O-] -> c1)[N+](=O)[O-] (frequency 1542)\n", "pair 2603: c4o ccc4 -> c4occc4 (frequency 1540)\n", "pair 2604: N1 CCCC -> N1CCCC (frequency 1540)\n", "pair 2605: OC(=O)C (=C -> OC(=O)C(=C (frequency 1539)\n", "pair 2606: c2ccc(C)cc 2 -> c2ccc(C)cc2 (frequency 1538)\n", "pair 2607: CC1 CN(CC -> CC1CN(CC (frequency 1538)\n", "pair 2608: OC (=CC(=O) -> OC(=CC(=O) (frequency 1537)\n", "pair 2609: O=C 1CC -> O=C1CC (frequency 1537)\n", "pair 2610: 3)C(=O) N -> 3)C(=O)N (frequency 1537)\n", "pair 2611: c2 )C(=O)N -> c2)C(=O)N (frequency 1536)\n", "pair 2612: 3)C 2 -> 3)C2 (frequency 1536)\n", "pair 2613: \\C=C/C \\C=C/C -> \\C=C/C\\C=C/C (frequency 1535)\n", "pair 2614: CC1 )c2 -> CC1)c2 (frequency 1535)\n", "pair 2615: occc 3 -> occc3 (frequency 1534)\n", "pair 2616: NC1=O) C -> NC1=O)C (frequency 1533)\n", "pair 2617: c3ccc( OC)c(OC -> c3ccc(OC)c(OC (frequency 1531)\n", "pair 2618: [C@H]( OC(=O)C -> [C@H](OC(=O)C (frequency 1531)\n", "pair 2619: =C (C)C) -> =C(C)C) (frequency 1530)\n", "pair 2620: c4cc (C) -> c4cc(C) (frequency 1529)\n", "pair 2621: )C(=O)N[C@@H](CC C(=O)O) -> )C(=O)N[C@@H](CCC(=O)O) (frequency 1529)\n", "pair 2622: Cl) CCC -> Cl)CCC (frequency 1528)\n", "pair 2623: ccc (Cl)c -> ccc(Cl)c (frequency 1527)\n", "pair 2624: Nc2 nccc( -> Nc2nccc( (frequency 1526)\n", "pair 2625: (Cl)c 2) -> (Cl)c2) (frequency 1526)\n", "pair 2626: ccccc 2 -> ccccc2 (frequency 1525)\n", "pair 2627: 4CC CO -> 4CCCO (frequency 1525)\n", "pair 2628: nc3 c( -> nc3c( (frequency 1524)\n", "pair 2629: c3cc nc4 -> c3ccnc4 (frequency 1524)\n", "pair 2630: c2c( F)cc -> c2c(F)cc (frequency 1524)\n", "pair 2631: 2CCC (C -> 2CCC(C (frequency 1523)\n", "pair 2632: c2 cs -> c2cs (frequency 1522)\n", "pair 2633: NC(=O) CCCC -> NC(=O)CCCC (frequency 1521)\n", "pair 2634: (O) CO -> (O)CO (frequency 1521)\n", "pair 2635: %1 4 -> %14 (frequency 1521)\n", "pair 2636: CC c1ccccc1 -> CCc1ccccc1 (frequency 1520)\n", "pair 2637: OC(=O) c1ccccc1 -> OC(=O)c1ccccc1 (frequency 1519)\n", "pair 2638: 1=C (O) -> 1=C(O) (frequency 1519)\n", "pair 2639: O[C@@H] 5 -> O[C@@H]5 (frequency 1518)\n", "pair 2640: nc( nc2 -> nc(nc2 (frequency 1516)\n", "pair 2641: S(=O)(=O)C ) -> S(=O)(=O)C) (frequency 1516)\n", "pair 2642: N4 CCC -> N4CCC (frequency 1516)\n", "pair 2643: 4CCCCC 4) -> 4CCCCC4) (frequency 1516)\n", "pair 2644: 5)C #N -> 5)C#N (frequency 1515)\n", "pair 2645: )N (C -> )N(C (frequency 1513)\n", "pair 2646: NC(=O)[C@H](CC C(=O)N)NC(=O) -> NC(=O)[C@H](CCC(=O)N)NC(=O) (frequency 1509)\n", "pair 2647: [C@]2 (C -> [C@]2(C (frequency 1508)\n", "pair 2648: c (Cl)c( -> c(Cl)c( (frequency 1507)\n", "pair 2649: c4ccc(F)cc 4) -> c4ccc(F)cc4) (frequency 1505)\n", "pair 2650: )N 2C -> )N2C (frequency 1505)\n", "pair 2651: C(=O)N CCCC -> C(=O)NCCCC (frequency 1504)\n", "pair 2652: NC(=N) NCCC -> NC(=N)NCCC (frequency 1503)\n", "pair 2653: 2=C 1C -> 2=C1C (frequency 1503)\n", "pair 2654: ccc(Cl)cc 5 -> ccc(Cl)cc5 (frequency 1502)\n", "pair 2655: )c(O) c1 -> )c(O)c1 (frequency 1501)\n", "no pair has frequency >= 1500. Stopping\n" ] } ], "source": [ "vocab_index2units2freq = {}\n", "seq = (df_seq[0].values)\n", "output = open('./drug_codes_chembl_freq_1500.txt', 'w+')\n", "learn_bpe(seq, output, 30000, min_frequency=1500, verbose=True, is_dict=False, total_symbols=True)" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [], "source": [ "from subword_nmt.apply_bpe import BPE\n", "import codecs \n", "\n", "bpe_codes_fin = codecs.open('./ESPF/drug_codes_chembl_freq_1500.txt')\n", "bpe = BPE(bpe_codes_fin, merges=-1, separator='')" ] }, { "cell_type": "code", "execution_count": 8, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "'CC(C)C (=C )CC (O)C (C) (O) [C@H]1CC [C@H]2C 3=C [C@H](OC(=O)C) [C@H]4 [C@@H](OC(=O)C) [C@@H](O)CC [C@]4(C)[C@H]3CC [C@]12C'" ] }, "execution_count": 8, "metadata": {}, "output_type": "execute_result" } ], "source": [ "bpe.process_line(df_seq[0].values[100])" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "'CC(C)C(=C)CC(O)C(C)(O)[C@H]1CC[C@H]2C3=C[C@H](OC(=O)C)[C@H]4[C@@H](OC(=O)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'" ] }, "execution_count": 9, "metadata": {}, "output_type": "execute_result" } ], "source": [ "df_seq[0].values[100]" ] }, { "cell_type": "code", "execution_count": 32, "metadata": {}, "outputs": [], "source": [ "idx2word = list(vocab_index2units2freq.keys())" ] }, { "cell_type": "code", "execution_count": 33, "metadata": {}, "outputs": [], "source": [ "words2idx = dict(zip(vocab_index2units2freq.keys(), range(0, len(idx2word))))" ] }, { "cell_type": "code", "execution_count": 34, "metadata": {}, "outputs": [], "source": [ "word_length_count = defaultdict(int)\n", "for i in range(len(list(vocab_index2units2freq.keys()))):\n", " word_length_count[len(list(vocab_index2units2freq.keys())[i])] += 1" ] }, { "cell_type": "code", "execution_count": 35, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 35, "metadata": {}, "output_type": "execute_result" }, { "data": { "image/png": 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\n", "text/plain": [ "
" ] }, "metadata": { "needs_background": "light" }, "output_type": "display_data" } ], "source": [ "plt.bar(list(word_length_count.keys()), list(word_length_count.values()))" ] }, { "cell_type": "code", "execution_count": 36, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "defaultdict(int,\n", " {1: 59,\n", " 2: 124,\n", " 3: 241,\n", " 4: 310,\n", " 5: 303,\n", " 6: 292,\n", " 7: 259,\n", " 8: 253,\n", " 9: 203,\n", " 10: 131,\n", " 11: 108,\n", " 12: 68,\n", " 13: 55,\n", " 14: 37,\n", " 15: 28,\n", " 16: 25,\n", " 17: 24,\n", " 18: 16,\n", " 19: 7,\n", " 20: 9,\n", " 21: 6,\n", " 22: 7,\n", " 23: 5,\n", " 24: 6,\n", " 25: 3,\n", " 26: 1,\n", " 27: 2,\n", " 28: 1,\n", " 30: 1,\n", " 36: 1,\n", " 48: 1})" ] }, "execution_count": 36, "metadata": {}, "output_type": "execute_result" } ], "source": [ "word_length_count" ] }, { "cell_type": "code", "execution_count": 39, "metadata": {}, "outputs": [], "source": [ "sub_csv = pd.DataFrame(list(vocab_index2units2freq.items()),\n", " columns=['index','frequency'])\n", "sub_csv.reset_index(level=0, inplace=True)\n", "sub_csv.to_csv('./subword_units_map_chembl_freq_1500.csv')" ] }, { "cell_type": "code", "execution_count": 17, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "array(['V', 'b', 'G', ..., 'c(C)c3', '#N)cc1', 'c5cc6'], dtype=object)" ] }, "execution_count": 17, "metadata": {}, "output_type": "execute_result" } ], "source": [ "(sub_csv['index'].values)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.6.3" } }, "nbformat": 4, "nbformat_minor": 2 }