input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CCC62.O56.C53=O.c13ccccc1.O2C(O)=NCCC4C(=O)O.c14ccc(Cl)cc1 | [
419.1135651039999,
0.2857142857142857,
7,
2,
2,
8,
29,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN63.C6(=O)C4.c14c[nH]c2cc(F)ccc12.C135CCCCC1.C5(=O)O | [
332.15362075200005,
0.4444444444444444,
5,
2,
3,
6,
24,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CO6.c16ccc3c4c1Br.O3C.C54.C15CCCCN1 | [
313.06774098,
0.5714285714285714,
3,
1,
2,
4,
18,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C4.c14coc2c1[C@@H]1OC(=O)C3=CCC[C@H](C2)[C@@]315.C5 | [
244.109944372,
0.5333333333333333,
3,
0,
4,
3,
18,
0,
0,
2,
1,
3,
0,
1,
1,
0,
1,
1
] |
CC4=O.c14ccc2c(c1)CCN6CC2.C16CCN5C1=O.c15ccc(C#N)cc1 | [
373.179026976,
0.34782608695652173,
5,
0,
4,
5,
28,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC1.O21.C2(=O)C(N)C(O)=NCCC(CCC(=O)O)C(C)C | [
302.18417193199997,
0.7857142857142857,
7,
4,
0,
7,
21,
10,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
O=C1OCC=C12.N2C(O)=N3.c13ccccc1 | [
218.06914218,
0.09090909090909091,
5,
2,
2,
5,
16,
2,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
C=CC=8.C=8CC6.[C@H]16O[C@H]2CC[C@@]3(C)O[C@H]4C(O)C[C@@]5(C)O[C@@H]7C(C)CC5OC4CC3OC2CC[C@@]1(C)O.C7CCC(C)C(C)CCO | [
662.475769072,
0.8974358974358975,
8,
3,
5,
8,
47,
11,
0,
0,
5,
5,
0,
0,
0,
0,
5,
5
] |
N#Cc1c5cccc1F.N15CCN(C4CC1.N14C(=O)C[C@@]2(CCSC2)C1=O | [
388.13692513200004,
0.5263157894736842,
6,
0,
4,
8,
27,
3,
0,
0,
3,
3,
1,
0,
1,
0,
3,
3
] |
Cc1nc2n(/c1=C1\C=CC(=O)C(F)=C1)C=CNC=2N4.C43.c13ccc(S(N)(=O)=O)cc1 | [
427.111438656,
0.1,
8,
4,
4,
10,
30,
4,
0,
1,
1,
2,
1,
1,
2,
0,
0,
0
] |
CCCC7.c17ccc%10cc1.N1%10C(=O)C(O)=C(c2cccc9c2)C16.O89.C8C(C)C.c16cc4ccc15.O4C.O5C | [
515.2671732839999,
0.34375,
6,
1,
4,
6,
38,
11,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
CCC6.O63.c13cccc5c1.C54NN.c14cccc(C)c1 | [
270.173213324,
0.29411764705882354,
3,
3,
2,
3,
20,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC2.N25.c15ccc4cc19.C64=O.O67.C7C.N39.S3(=O)(=O)c1ccc8cc1.C8C | [
376.14567824799997,
0.3157894736842105,
6,
2,
2,
7,
26,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC7=O.O75.[C@@H]15C=C(CO)[C@@H]2[C@H]1C(C(=O)O)=CO[C@@H]28.O84.[C@H]14O[C@@H]6[C@H](O)[C@@H](O)[C@@H]1O.C6O | [
432.12677620799985,
0.6666666666666666,
12,
6,
3,
12,
30,
6,
0,
1,
2,
3,
0,
0,
0,
0,
1,
1
] |
Cc1ccc3cc1.C63=O.O67.C74=O.c14ccc5cc1.C5(=O)O | [
284.06847348400004,
0.0625,
5,
1,
2,
5,
21,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO6.C6C4.n14c(S(C)=O)nc9c15.c19ccc(F)cc1.c15ccnc3c1.N83.C87C.c17ccccc1 | [
478.1838753240001,
0.23076923076923078,
6,
1,
4,
8,
34,
9,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cc1cc8ccc14.C68=O.N65.C15CCCCC1C.N74.C7(=O)C3C.N13CCC(C(O)=NC(C)C(O)=Nc2c(C)cccc2C)CC1 | [
603.378455048,
0.5428571428571428,
9,
4,
4,
9,
44,
9,
0,
1,
1,
2,
2,
0,
2,
1,
1,
2
] |
CN3.C34.C14CCCN15.C5(=O)C6.O62.c12ccc(Cl)cc1Cl | [
316.074533176,
0.5,
4,
1,
2,
6,
20,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC[Si](CC)(CCCC4O5.c14ccc(C)cc1.C5CN=C(O)CN=C(O)CCCC=3.C=3c1cc2ccc1O.O2C | [
568.333249166,
0.5,
7,
3,
2,
8,
40,
19,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4C.c14nc6no1.C76.S75.c15nc(O)c2c[nH]nc2n1 | [
292.07424462399996,
0.36363636363636365,
8,
2,
3,
9,
20,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CCC6.C16(O)C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5CC[C@H]4[C@@H]3CC3OC312.O75.C7(C)=O | [
404.25627425199997,
0.9166666666666666,
5,
1,
5,
5,
29,
3,
0,
4,
1,
5,
0,
0,
0,
4,
1,
5
] |
CC=2.C=2c1cncnc1 | [
120.06874825599999,
0.14285714285714285,
2,
0,
1,
2,
9,
1,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO5.C5C(C)N=C(O)C2.O24.c14ccc3cc1F.C3N | [
270.137970688,
0.46153846153846156,
5,
3,
1,
6,
19,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
c1ccc5cc1.C45.S46.c16nnc9o1.c19ccccc17.O78.c18ccccc1 | [
360.09324875199997,
0.047619047619047616,
4,
0,
4,
5,
26,
6,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CCCC1=CCC(C#N)(C#N)N=C1O2.C2C | [
217.1215121,
0.5833333333333334,
4,
0,
1,
4,
16,
3,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
C[C@H]4N.[C@H]14CCCC[C@@H]13.c13ccc2cc1.C2(C)(C)C | [
259.229999928,
0.6666666666666666,
1,
2,
2,
1,
19,
2,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO3.c13cc(/C=N/N=C(O)c2ccccc2)cc(Cl)c14.O54.C5C(O)=Nc1cccc(C)c1 | [
451.12988386399996,
0.125,
7,
2,
3,
8,
32,
8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
O=C63.N16CC[C@@H]5S(=O)(=O)CC1.c15ccccc1.C134CC1.c14ccc(F)cc1 | [
387.13044278399997,
0.38095238095238093,
4,
0,
4,
6,
27,
3,
0,
1,
1,
2,
2,
0,
2,
1,
1,
2
] |
C[Si]3(C)C.[C@@H]13[C@@H]2CC[C@@H]1[C@@H]4C2.[N+]4(=O)[O-] | [
213.118505378,
1,
3,
0,
2,
4,
14,
2,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
C=C(OC)c1nc3ns1.c13ccc(Cl)cc1C | [
266.028061652,
0.16666666666666666,
3,
0,
2,
5,
17,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
NC=3c1ccc(Cl)cc1.C1=3C(=O)c2ccccc2S1=O | [
303.01207724,
0,
3,
2,
3,
5,
20,
1,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CON(C)C2.n12nc(C)c([N+](=O)[O-])c1C | [
214.106590308,
0.625,
7,
0,
1,
7,
15,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
Cc1ccc(N=c2ccnc5[nH]2)c(Br)c1.N54.C14CCS(=O)(=O)C1 | [
396.025558884,
0.3333333333333333,
6,
2,
3,
8,
23,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccccc14.C14CC(C)N5C1.C53=O.c13ccccc1S(=O)(=O)C(C)C | [
385.171164724,
0.4090909090909091,
4,
0,
3,
5,
27,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO5.c15ccc(C(O)=Nc2ccc(C)c(N=C(O)c3ccccc3)c2)cc14.O4C | [
390.157957184,
0.13043478260869565,
6,
2,
3,
6,
29,
6,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CC4C(O)=NC(O)=NC1CCCCC1.N42.C2C3.c13ccccc1 | [
317.210327104,
0.5555555555555556,
5,
3,
2,
5,
23,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC(C)C5.N15CCN7C(C)C1=O.C78=O.c18cn4nn1.C46.c16ccccc1F | [
373.191403228,
0.47368421052631576,
7,
0,
3,
8,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
S=C([S-])N1CCC6CC1.C65.c15ccccc1.S=C([S-])N1CCC3CC1.C34.c14ccccc1.[CH2]CCC.[CH2]CCC.[Sn+2] | [
734.1878783000001,
0.5294117647058824,
2,
0,
4,
7,
41,
6,
4,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
Cc1nn4c2c1[C@]1(C)c3ccccc3OC[C@@H]1C(C)(C)O2.c14ccccc1Cl | [
394.14480565599996,
0.34782608695652173,
4,
0,
5,
5,
28,
1,
0,
0,
2,
2,
2,
1,
3,
0,
0,
0
] |
CO8.c18ccc6cc1.C6N=C(O)N4.c14ccc5cc1.N15CC7C1.O7C | [
341.173941596,
0.3157894736842105,
6,
2,
3,
6,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cc1ccc5cc1C.C5(=O)[C@H]4C.O64.C6(=O)CN=C1NS(=O)(=O)c2ccccc21 | [
400.10929274,
0.25,
7,
1,
3,
8,
28,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[C@H]1c2ccsc2CCN13.c13ccc(C#N)cn1 | [
255.083018416,
0.2857142857142857,
3,
0,
3,
4,
18,
1,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
C[C@@]17[C@@]5(C)[C@H]%13O[C@@H](O)[C@@]13C.O7%10.C%10%15.c1%15ccccc1.O34.C4%14.c1%14ccccc1.C8%13.O8%12.C%126.c16ccccc1.O5%11.C%119.c19ccccc1 | [
582.298139064,
0.35135135135135137,
6,
1,
5,
6,
43,
13,
0,
0,
1,
1,
4,
0,
4,
0,
1,
1
] |
Cc1cc8nc(C)n1.N18CCC5CC1.N5C(O)=NC7.c17nc6cs1.C16CC1 | [
386.18888045200003,
0.5789473684210527,
7,
2,
4,
8,
27,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CC4CO.N4(C)C(O)=Nc1ccc2nc3[nH]c2c1.C3(F)F | [
298.124132192,
0.38461538461538464,
6,
3,
2,
8,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc3cc1C.C3(=O)CCC4=O.N14CCCC(C)C1 | [
287.18852904000005,
0.5555555555555556,
3,
0,
2,
3,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO8.c18ccc9c3c1.N459.C4C6=O.N67%10.C7%11.c1%11ccc(F)cc1.[C@H]%10(C)C(O)=NCC(C)C.S5(C)(=O)=O.O3C | [
523.2152350279999,
0.44,
9,
1,
2,
11,
36,
12,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCCC1=NC=CC(N)/C1=C\N3.C35.c15cnc7c(C)c1.O67.C6C4.C14CC1 | [
354.24196158,
0.5238095238095238,
5,
3,
3,
5,
26,
9,
0,
1,
1,
2,
0,
1,
1,
1,
0,
1
] |
CC5.O54.c14ccc(N=C(O)c2oc3c(c2C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC3)cc1 | [
493.15974807599997,
0.25,
12,
2,
4,
12,
36,
8,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
CO3.c13ccccc12.c12cc(=N)[nH]cc1F | [
218.085541192,
0.08333333333333333,
3,
2,
2,
4,
16,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6CO.N16CC2CCN7C2C1.c17ccc(N=C(O)c2ccc8cc2)cc1.C98.O9%10.C1%10CCC1 | [
449.26784197999996,
0.5185185185185185,
6,
2,
5,
6,
33,
8,
0,
1,
2,
3,
2,
0,
2,
1,
2,
3
] |
CC3.n13c(=O)c(=O)n5c2cc(S6(=O)=O)ccc21.C54.c14ccc(Cl)cc1.N6(C)C | [
421.08630479999994,
0.2631578947368421,
7,
0,
3,
9,
28,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1ccccc14.C4CN=C(O)C2.O52.C5(=O)C3.c13ccc(F)cc1 | [
329.14272172,
0.2631578947368421,
4,
1,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN3C.S3(=O)(=O)CCC5.N15CCN4CC1.c14cccc(O)c1 | [
327.16166266,
0.6,
6,
1,
2,
7,
22,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO6.C67=O.O73.C3C=4.C=4c1cc2c(cc15OCO2.C5CN=C(O)C(F)(F)F | [
375.0929718919999,
0.375,
7,
1,
2,
10,
26,
6,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC3.N834.C4C.C8(=O)C6.S69.c19nc2cc%10ccc2c(=O)n15.C7%10=O.O7C.C5[C@H](C)O | [
407.1514919,
0.47368421052631576,
8,
1,
2,
9,
28,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.c18cc4cc6c1.O4C.C56C(C)(C)C.N5C1=C(N=C2C=CC=C(C7=O)C2=O)NS(=O)(=O)N1.N7(C)C | [
517.199504712,
0.375,
11,
3,
3,
12,
36,
7,
0,
1,
1,
2,
1,
0,
1,
0,
0,
0
] |
CC3.O53.C5(=O)C4C.n14c(=N)[nH]c2c(F)cc(F)cc21 | [
269.097583096,
0.3333333333333333,
5,
2,
2,
7,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ncc4s1.C64.n16nnc5n1.c15cccc(F)c1 | [
275.06409454,
0.16666666666666666,
5,
0,
3,
7,
19,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO2.c12cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c14.O54.C53.c13ccc(F)cc1 | [
567.989401416,
0.2777777777777778,
4,
1,
2,
13,
31,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO3.c13ccc2cn1.C2N=C(O)CC(C)N | [
223.132076784,
0.45454545454545453,
5,
3,
1,
5,
16,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO7.C74.c14nc5c2sc8nc2n1.C5(C)C.N18CCC[C@@H]1C(O)=N[C@@H]6C.c16ccccc1 | [
439.20419616800007,
0.4782608695652174,
7,
1,
4,
8,
31,
7,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
[N-]=[N+]=N3.c13cccc2c1CC1=C2CCC(=O)C1 | [
225.090211972,
0.3076923076923077,
4,
0,
3,
4,
17,
1,
0,
2,
0,
2,
1,
0,
1,
0,
0,
0
] |
c1cc4nc5c1.[C@H]15CCCN16.C63.c13ccncc1.n14ccnc1 | [
305.16404560800004,
0.2777777777777778,
5,
0,
4,
5,
23,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC1CC(C(O)=N4CC(C)O1.C14CC(C)(C)c2ccccc21 | [
301.204179104,
0.631578947368421,
3,
1,
3,
3,
22,
2,
0,
1,
1,
2,
1,
0,
1,
0,
1,
1
] |
CC=4.C=4(C)C1=C(C=3C)C2CCC1CC2.C=3C | [
216.187800768,
0.625,
0,
0,
3,
0,
16,
2,
0,
3,
0,
3,
0,
0,
0,
1,
0,
1
] |
CC5.N15CC[C@H]2OCCN8[C@H]2C1.C87=O.C17CC(=O)N6C1.c16ccccc1F | [
375.195819912,
0.6,
6,
0,
4,
7,
27,
3,
0,
0,
3,
3,
1,
0,
1,
0,
3,
3
] |
C=C(C)C4=O.O43.C3CCCCCCCC2C.O12.C1(=O)C(=C)C | [
310.21440944,
0.6666666666666666,
4,
0,
0,
4,
22,
12,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CCC34CC.c13ccc(C#CC(C)(C)O)c(C)c1.c14ccc2c(C)c1.O52.C5CCCCN | [
435.31372955200004,
0.5172413793103449,
3,
3,
2,
3,
32,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC5C4.N43.C13CC1.O52.c12cc(Cl)ccc1C | [
253.12334194,
0.5714285714285714,
2,
1,
2,
3,
17,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC1CCCC2C(=O)N5C(=O)CC3C1C23.c15ccc(C#Cc2ccccc2)cc1Cl | [
417.14955668799996,
0.38461538461538464,
3,
0,
5,
4,
30,
1,
0,
2,
1,
3,
2,
0,
2,
2,
1,
3
] |
CO3.c13cc6ccc14.C76=O.N17CCCC19.C95.c15ccccc1.O84.C8C(=N)O | [
368.173607248,
0.3333333333333333,
6,
2,
3,
6,
27,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCCCCC3C.N32.C12CCCCC1(C)C | [
225.24564999199998,
1,
1,
1,
1,
1,
16,
6,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC7.O76.c16ccc5cc1.O45.C4C(O)=NN1C(=O)C2(CCCCC2)N=C1O | [
361.163770836,
0.5,
8,
2,
3,
8,
26,
6,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CCCCC(CC)C(O)C2.C12CC1 | [
184.182715388,
1,
1,
1,
1,
1,
13,
7,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC4.O42.c12cc(F)ccc13.c13ncccc1C | [
231.105942288,
0.21428571428571427,
2,
0,
2,
3,
17,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc(C(=N)S)c4c1.N14CCOCC13.C3O | [
266.108898816,
0.46153846153846156,
4,
2,
2,
5,
18,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO5.c15ccc4cc1.N14CCN(C(S)=Nc2cc(C)cc(C)n2)CC1 | [
356.167082388,
0.3684210526315789,
5,
0,
3,
6,
25,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO3.c13ccc2c(c1)C[C@@H](C)CN4S2(=O)=O.C4[C@H](O)[C@@H](C5N=C(O)O6.c15ccccc1.C6(C)(C)C | [
504.2294078719999,
0.5,
8,
2,
3,
9,
35,
7,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
N#CC5.O54.c14cc(F)ccc1N=C(O)C2.O23.c13ccccc1Cl | [
334.052048144,
0.125,
5,
1,
2,
7,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO6.c16ccc2nc9sc2c1.O95.C15CCN8CC1.C87=O.c17ccc(C#N)cc1 | [
393.11471246800005,
0.2857142857142857,
6,
0,
4,
7,
28,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
NNC3C4.c14ccc2ccccc2n1.c13ccncc1F | [
282.1280747,
0.125,
4,
3,
3,
5,
21,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
[F-].c1ccc5cc1.C534[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c13ccccc1.c14ccccc1 | [
524.20691581,
0.02702702702702703,
0,
0,
6,
2,
39,
7,
0,
0,
0,
0,
6,
0,
6,
0,
0,
0
] |
CO4.c14cc3ccc1O.C3N=C(O)c1cccc(O)c1C | [
287.115758024,
0.1875,
5,
3,
2,
5,
21,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc5cc14.C65=O.N6(C)C.N74.C7(=O)C3=O.N13CC(C)C2CCCCC21 | [
371.220891788,
0.5714285714285714,
6,
1,
3,
6,
27,
2,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC6.O64.c14ccc5c9c1.O85.C8C.c19csc(N=C(O)C=7n1.C=7c1ccco1 | [
384.11437811999997,
0.2,
6,
1,
3,
7,
27,
8,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1ccc2c(c1)C[C@@H]4CO2.N54.C5CC3.N13CCOCC1 | [
276.183778008,
0.625,
4,
1,
3,
4,
20,
5,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC(O)=Nc1ccccc12.S32.C3C(O)=Nc1cc(C)cc(C)c1 | [
328.12454888,
0.2222222222222222,
4,
2,
2,
5,
23,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=S5(=O)C1=Cc2ccccc2OCC1.N15CCCC13.C3C4O.c14ccccc1 | [
399.15042927999997,
0.36363636363636365,
5,
1,
4,
6,
28,
5,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO4.c14ccc6cc1.C16CCN7CC1.C7(=O)C5C.C15CNC1.Cl | [
338.176105784,
0.6111111111111112,
4,
1,
3,
5,
23,
4,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
N=C(O)CCC2.N2=c1[nH]c(Br)cc(=N)[nH]1 | [
273.022522104,
0.375,
6,
5,
1,
7,
15,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
O=C6C3=O.N65.C15CCN4C1=O.C4C(F)(F)F.N13CCc2c(F)cc(F)cc21 | [
391.095532408,
0.4375,
6,
1,
3,
11,
27,
2,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CO3.c13cccc(/C=N/NC2N=C(O)CNN2)c1O | [
265.11748934,
0.2727272727272727,
8,
5,
2,
8,
19,
4,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC(C)C4C#N.N43.S3(=O)(=O)c1ccc2c(c1)OCCO2 | [
296.08307799199997,
0.46153846153846156,
6,
1,
2,
7,
20,
4,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
NC6.C164CCC1.C45N.c15ccc2ncoc2c1 | [
231.137162164,
0.46153846153846156,
4,
4,
3,
4,
17,
3,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC3C.N13CC[C@H](N=C(O)C2CCN(C(=[NH2+])O)CC2)C1 | [
283.21285252409,
0.8571428571428571,
6,
4,
2,
6,
20,
3,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC(C)CC7.N7C1=CC=C(C4=O)C2=NC65COC12O.c14ccccc1.c16ccccc1.c15ccccc1 | [
492.2412928839999,
0.25,
5,
2,
5,
5,
37,
8,
0,
1,
1,
2,
3,
0,
3,
0,
0,
0
] |
NCCC5.n15cc%10c2cc9ccc21.c1%10ccc7cc1.O7C(F)(F)F.O9N1CCC6CC1.C68.c18ccccc1Cl | [
557.205689572,
0.3333333333333333,
5,
2,
5,
9,
39,
9,
0,
0,
1,
1,
3,
1,
4,
0,
1,
1
] |
Cc1ncsc1C(O)=NC3.c13ccc4c(F)c1.N14CCOCC1 | [
335.110376036,
0.375,
5,
1,
3,
7,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5=O.O53.C13N=C(c2ccccc2)c2cc4ccc2N=C1O.C4(C)O | [
338.126657056,
0.21052631578947367,
6,
2,
3,
6,
25,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.