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3.57k
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CO3.c13ccc(C=5cc1.C=5(C(=O)O)C(C)C.CO4.c14ccc(C=8cc1.C=8C6=O.O67.C17CCCCC1 | [
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Cc1c4nnn16.C74=O.N17CC(C2CCCCC2)C1.C65.C15CCCC1 | [
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CC14CCOCC1.N43.c13cc(Br)cc(C#N)c1 | [
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CC(C2C4=O.S23.c13ccc(F)cc1.N14CCC(C#N)CC1 | [
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CC5.N52.C24C.c14ccccc13.c13ccc(Cl)cc1Cl | [
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CN4C.C4(=O)C2.O23.c13cccnc1 | [
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CC4C.N42.[C@H]2(O)C3.c13ccc(O)c(O)c1 | [
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C3.c13cc2cc(c1)CCCNCCC2 | [
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CC6.C16CCN7C1.C7(=O)CCC4=O.N14CCN5CC1.c15ccccc1 | [
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CCCCCC5=O.O54.c14ccccc13.O23.C2(=O)CCC(C)C | [
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CC6.O67.[C@H]17[C@@H](F)[C@@H](N=C(C)O)CN3[C@@H]14.C35.c15ccccc1.C4F | [
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CO7.c17ccc(O)c5c1.C85.N18CCN4CC1.C46.c16cccc([N+](=O)[O-])c1.O=C(O)C(=O)O | [
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N[C@H](C4C5=O.c14ccccc1.N15CCN(C2=Nc3ccc(O)cc3Sc3ccccc32)CC1 | [
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0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
N=C(S)N4.c14ccc3cc1.N3/C=C1\C=C(I)C=C(I)C1=O | [
522.8712289719999,
0,
4,
3,
2,
7,
21,
3,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
Cc1ncccc1C(O)=Nc1ncc4s1.C43.c13ccccc1 | [
309.0935831,
0.11764705882352941,
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1,
3,
5,
22,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO5.c15ccc7cc1.C167CCCCC1.C86=O.N18CCc2nn(C)c(=O)cc2C1 | [
381.205241724,
0.5,
6,
0,
4,
6,
28,
3,
0,
1,
1,
2,
1,
1,
2,
1,
0,
1
] |
CO/N=C(/C(=N)N=C(C)O)c1ccccc12.C42.O4N=C(C)c1cccc3c1.C3(F)(F)F | [
434.156575192,
0.23809523809523808,
7,
2,
2,
10,
31,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cl.NCC(O)=NCC5=O.N562.C63.c13cccs1.C24.c14cccs1 | [
359.05289649599996,
0.2857142857142857,
5,
3,
2,
8,
22,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC1(C(O)=NC2CCN5CC2)Cc2ccccc2C(=O)O1.C54.c14cccnc1 | [
379.18959165999996,
0.4090909090909091,
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1,
4,
6,
28,
4,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC(C)CCC[C@H]4C.[C@H]14CC[C@H]2C3CCC[C@]12C.C3CCCO | [
322.323565964,
1,
1,
1,
2,
1,
23,
9,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
CCCC[C@H](CC)[C@H]4C(O)=NCC3.N13CCOCC1.N14C(=O)c2cc6c7cc2N=C(O)[C@H]15.O6C.O7C.C5CCCN | [
575.3682842879999,
0.7,
11,
4,
3,
11,
41,
16,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CO5.c15ccc(C=3cc1.C=3(N=C(O)c1ccccc1)/C(O)=N\N=C(\C4c1ccccc1.n14[nH]nnc1=N | [
496.1971366280001,
0.07692307692307693,
11,
4,
4,
11,
37,
9,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC3(C)C.c13ccnc2ccn(C(=O)O)c12 | [
218.105527688,
0.3333333333333333,
4,
1,
2,
4,
16,
0,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1occc13.C3N=C(O)N4C1CCCc2ccccc21.C4CO | [
328.178692628,
0.42105263157894735,
5,
2,
3,
5,
24,
5,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
OC1=NC(S)=NC1=2.C=2c1cc3cc(F)c1.O3C(F)F | [
288.01803312400006,
0.09090909090909091,
4,
1,
2,
8,
19,
3,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CN8%16.C%118=O.O%11%15.C%15(C)(C)C.C1%16CCc2c(c3cc%18ccc3n2C7=O)C1.C%18%17.c1%17ccc2c9cn(C)c2c1.C19CCN%12CC1.C%13%12=O.O%13%10.C%10(C)(C)C.O7%14.C%14(C)(C)C | [
726.4356355760001,
0.5581395348837209,
10,
0,
6,
10,
53,
4,
0,
1,
1,
2,
2,
2,
4,
0,
1,
1
] |
Cc1nc6cs1.C46.N14CCN7CC1.C75=O.C15CSCCN1 | [
326.12350332399996,
0.7142857142857143,
5,
1,
3,
7,
21,
3,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CO7.c17ccc(C=5cc18.C1=5SC(=O)N6C1=O.C6N4.c14ccc(Br)cc1C.O8C | [
462.024890188,
0.2,
6,
1,
3,
8,
28,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCC8=O.N18CCN5CC1.C57=O.c17c2c(nc3ccccc13)C=6CC2.C=6c1cccs1 | [
431.16674804,
0.32,
5,
0,
5,
6,
31,
3,
0,
1,
1,
2,
1,
2,
3,
0,
1,
1
] |
Nc1cnccc13.S43.C42.c12ccc(Br)cn1 | [
294.97788042,
0.09090909090909091,
3,
2,
2,
5,
16,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CCCCCCCC2C.[N]21.C1(C)CCCCCCC | [
268.300425216,
1,
1,
0,
0,
1,
19,
14,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C#CC2.N524.C5(=O)CCN=C(O)C3.c13ccccc1.C14CCCC1 | [
312.183778008,
0.47368421052631576,
4,
1,
2,
4,
23,
7,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
O=C5O.C15CCCN13.C3C6.O67.c17ccc(S4(=O)=O)cc1.N14CCOCC1 | [
384.135507488,
0.5882352941176471,
8,
1,
3,
9,
26,
7,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
O=C65.O64.c14c(/C=N/N=C(O)c2ccc(N=C(O)c3ccco3)cc2)cccc1[N+](=O)[O-].c15ccco1 | [
488.09681347199995,
0,
12,
2,
4,
12,
36,
8,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC2.O52.C56=O.O63.C3C4.N14C(=O)C=CC1=O | [
213.063722452,
0.4444444444444444,
6,
0,
1,
6,
15,
4,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
CC1(C)C(=O)N5C(=S)N1%17.c15ccc(C#N)c7c1.C7(F)(F)F.c1%17ccc%13cc1.O9%13.C9C%12.O%124.C4C6.O6%10.C%10C%14.O%148.C8C%15.N%15%16.c1%16cccc2c1C(=O)N%11C2=O.C1%11CCC(O)=NC1=O | [
836.245132488,
0.375,
15,
2,
6,
19,
59,
17,
0,
0,
3,
3,
3,
0,
3,
0,
1,
1
] |
CN6C(O)=NC1CCN3CC1.C64.c14ccc(C#N)cc1.C35.C15CCCC1 | [
354.24196158,
0.6190476190476191,
5,
1,
3,
5,
26,
5,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC4.C14CCCCN13.c13ncc(C(O)=Nc2ccc5c(Cl)c2)cn1.O5C | [
374.150953656,
0.42105263157894735,
6,
1,
3,
7,
26,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C=CC=5.C=5/C(=C\N)C4.N14C(=O)c2cc3sccc3n2CC1(C)C(O)=NC1CCCCC1 | [
438.2089472,
0.4166666666666667,
6,
3,
4,
7,
31,
6,
0,
1,
1,
2,
0,
2,
2,
1,
0,
1
] |
CC8.O78.C7(=O)C4.O45.c15c6cc(C=9cc1Br.C1=9N=C(c2ccc(C)cc2)OC1=O.O6C | [
473.04739945999995,
0.22727272727272727,
7,
0,
3,
8,
30,
7,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC3.c13c(C(O)=NC(CC)CO)nnn14.c14ccc2cc1.O52.C5(C)C | [
346.20049069199996,
0.5,
7,
2,
2,
7,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1csc(=Nc2ccc3cc2)n1N=Cc1cccs1.C3(C)C | [
341.102039608,
0.2222222222222222,
3,
0,
3,
5,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.[NH+]16CCC5CC1.C5C(O)=[NH+][C@@H]1CCCN4C1.C14CCCCCC1 | [
351.32386577218,
0.9523809523809523,
4,
3,
3,
4,
25,
5,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
CC1CC(C(O)=NO3C1.C13CCC1 | [
183.125928784,
0.9,
3,
1,
2,
3,
13,
3,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
CC7.O78.c18ccc(C2=C(O)C(=O)N5C26cc1Cl.c15ccc(F)c(F)c1F.c16ccccc14.O4C | [
489.095470428,
0.16,
5,
1,
4,
9,
34,
6,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
C#Cc1cccc5c1.N635.C6C(O)=NCC4.c14ccc(S(N)(=O)=O)cc1.C3(C)C | [
399.16166266,
0.2857142857142857,
6,
3,
2,
7,
28,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC3.O63.C6%10=O.c1%10c(C)c9c(C)n1C.C9(=O)C4.N847.C85=O.[C@H]15C[C@H]1%11.c1%11ccccc1.C17CC1 | [
422.22055744,
0.48,
6,
0,
4,
6,
31,
8,
0,
2,
0,
2,
1,
1,
2,
2,
0,
2
] |
O=c1n4nc2c(Cl)nc3cc(Cl)ccc3n12.c14ccccc1 | [
330.007516236,
0,
5,
0,
4,
7,
22,
1,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
O=C3O.[C@H]13CN5c2ccccc2O1.C54.c14ccc(F)cc1 | [
287.095771528,
0.1875,
4,
1,
3,
5,
21,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1ccc(N=C(O)c2c[nH]nc2C)cc1S4(=O)=O.N43.c13ccccc1F | [
388.100539624,
0.1111111111111111,
7,
3,
3,
9,
27,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CN1C.O1NCS | [
122.05138394,
1,
3,
1,
0,
4,
7,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC2.N24.c14nc[nH]c(=NCCCC3c15.N3(C)C.O5C | [
267.20591042,
0.6923076923076923,
6,
2,
1,
6,
19,
8,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
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