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3.57k
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C=C(C)C4.N14CCC(N=C(O)C3CC1.c13ccc([N+](=O)[O-])cc1 | [
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Cn1cc(C(O)=NC4c(=O)c2cc5sc21.c14ccc(Cl)cc1.C65.N689.C8CO.C9C7O.c17ccccc1 | [
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CC(C)(C)C=4N=O.C1=4C=CC2C=Cc3ccccc3C2=N1 | [
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[NH2+]=c1nc(O)c2c(ccc3cccc4c32)[n-]1.[N+]4(=O)O | [
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Cc1c(Cl)ccc2sc9nc12.N789.C85.c15ccccn1.C76=O.c16ccc2ccccc2c1 | [
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CC8.[C@@H]18CN6CCO1.C6(=O)C7.S75.c15nnc4n1C.C14CC1 | [
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CC4.N14CCOC3C1.c13ncc(Br)c(=N)[nH]1 | [
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CC5C(O)=Nc1cc(Cl)ccc1Cl.N53.c13cnn6c1.C64.c14ccccn1 | [
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C=CC4.N4C(=NCC)N3.C35.c15nc2ccccc2n1C.I | [
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CC5.n15nc(C)cc12.C42=O.N14CCCCC13.C3N | [
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CC4.c14nc3no1.C63.N67.c17cc(C)ccc15.O5C | [
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CC4.N14CCN6CC1.C6C(=O)C1=C[NH2+]C(C5=O)=C1.N15CCCC1 | [
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CCCC4.c14ccc3cc1.[C@H]73N=C(O)C5.N56C.C6C(=[NH2+])O.c17cccs1 | [
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CS2.c12nnc3n1C.N53C.C45=O.O46.C6(C)(C)C | [
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CO3.c13cc(/C=N\N=C(O)c2ccccc25cc(Br)c1O.O45.C4(C)C | [
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CC4.O54.C5(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2C1c1ccccc1Cl | [
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CN54.C5C6.[C@@]126CCC[C@H]1[C@@H]1CC=C3C=CCC[C@]3(C)[C@H]1CC2.c14ccccc1 | [
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CC4.O54.C5(=O)C=6.C1=6CC2CC[C@@H](C1)N28.C78=O.O73.C3(C)(C)C | [
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CC6.O46.C4(=O)CCC7.N732.C3C5.c15ccccc1.c12ccccc1O | [
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CC43.c13ccsc1.N14CCN(C(O)=Nc2cnns2)CC1 | [
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CN3.C3(C)(C)C(O)=Nc1cc(Br)ccc12.C2(=O)O | [
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CCS3(=O)=O.N43.C4C5(C)C.C15Nc2ccc([N+](=O)[O-])cc2C2C=CCC12 | [
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CC1CC3CCO1.N43.C45.c15cc(Cl)ccc1O | [
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CC(C)CC(C)(C)C(=O)N=c1ccn4[nH]1.C43.c13ccncc1 | [
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CO4.C4(=O)C23.O2C.C13CCC(N=C(O)O5CC1.C5(C)(C)C | [
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CCC5.n15ncnc12.C32.N34C.C4CO | [
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0,
0,
0,
1,
1,
0,
0,
0
] |
C[C@@H]3C(O)=Nc1ccc(F)cc1Cl.O43.C45=O.c15cc2c(s1)CCC2 | [
367.04452024,
0.29411764705882354,
4,
1,
3,
7,
24,
4,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
Cc1ccc4cc1.c14ccc(C=5c2ccccc2)cc1.C=5c1ccccc1 | [
346.172150704,
0.037037037037037035,
0,
0,
4,
0,
27,
4,
0,
0,
0,
0,
4,
0,
4,
0,
0,
0
] |
CO6.C6(=O)CC8C.N18CCN7CC1.C75=O.c15cc4[nH]n1.c14ccc(C)o1 | [
360.17975524800005,
0.5,
8,
1,
3,
8,
26,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO5.c15ccc(S6(=O)=O)cc1Cl.N36.[C@H]3(C4C(O)=NC(C)C.c14ccccc1 | [
410.106705896,
0.3157894736842105,
6,
2,
2,
8,
27,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN42.C2CC#N.C4(=O)C5.S53.c13c(N)cccc1Cl | [
283.054610748,
0.3333333333333333,
4,
2,
1,
6,
18,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC9.N954.C5C.S4(=O)(=O)c1ccc6c(N=C(O)C2CC(=O)N7C2)c1.O68.c18ccccc1.C17CC1 | [
471.182792028,
0.4166666666666667,
8,
1,
4,
9,
33,
9,
0,
1,
1,
2,
2,
0,
2,
1,
1,
2
] |
CCC5.N56.C64.c14ccc3c(Br)c1.C73.N17CCCC1 | [
310.104460836,
0.6,
2,
1,
2,
3,
18,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.n15c4nnc16.C74.O78.c18ccc2ccccc2c1C.S96.C9C(O)=Nc1nc%10cs1.c1%10ccccc1 | [
515.14496704,
0.18518518518518517,
7,
1,
5,
9,
36,
9,
0,
0,
0,
0,
3,
2,
5,
0,
0,
0
] |
C[C@]12C[C@@H]1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]13.c13ccc(F)cc1 | [
352.147472752,
0.4090909090909091,
3,
1,
5,
4,
26,
1,
0,
2,
1,
3,
2,
0,
2,
2,
0,
2
] |
CCCC2.O32.C3(=O)C4(C)N.c14cccc(N)c1 | [
236.15247788,
0.46153846153846156,
4,
4,
1,
4,
17,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1ccc(C(O)=NCC(C)C)cc1N=C(O)C1CCN3CC1.C3C(O)=Nc1cccc(C(=N)O)c1C | [
507.28455466400004,
0.42857142857142855,
9,
5,
3,
9,
37,
9,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cc1ccccc12.C2CN=C(O)C3.n13cnc(C)c1C | [
271.168462292,
0.375,
4,
1,
2,
4,
20,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C6[C@@H]5C.n15c(C)cc7c1C.[C@@]147Oc2ccccc2C(=O)[C@H]19.C4Cl.C89=O.c18ccco1 | [
455.1499506119999,
0.36,
6,
0,
4,
7,
32,
7,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CCC4C(O)=Nc1cccc2ccccc12.S43.c13nc2c(cc1C#N)CCC2 | [
387.140533292,
0.2608695652173913,
4,
1,
4,
5,
28,
5,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
CC4(C)C.c14ccc6cc1.O56.C57.[C@@H]17Cn2cc(Cl)nc2O1 | [
306.113505528,
0.4375,
4,
0,
3,
5,
21,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC%13.O9%13.C9(=O)C1=C(C)N=c2s/c(=C/c3ccc%14cc3)c(=O)n2[C@H]1c1ccc8c%11c1.O7%14.C76.c16ccc(C#N)cc1.O58.C5C%12=O.O%12C.O%10%11.C%10C | [
667.1988360160001,
0.25,
11,
0,
5,
12,
48,
12,
0,
0,
1,
1,
3,
1,
4,
0,
0,
0
] |
CC5=O.c15c(O)c(C)c(O)c2c1OC1=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@H]6C(=O)[C@]12C.C6(C)=O | [
557.08492784,
0.37037037037037035,
7,
3,
5,
9,
36,
2,
0,
1,
2,
3,
2,
0,
2,
0,
0,
0
] |
CCC(C)C3=O.N13CCN2CC1.C2(C)C(=N)NO | [
256.189926008,
0.8333333333333334,
6,
3,
1,
6,
18,
4,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CN43.C4C(C)(C)C.S3(=O)(=O)c1cccc2cc(N)ccc12 | [
306.140198944,
0.375,
4,
2,
2,
5,
21,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
N#Cc1ccccc18.O58.C5C(O)=NNC3=O.c13ccc6cc1.C76.O74.c14ccc(Cl)cc1 | [
435.09858373599997,
0.08695652173913043,
7,
2,
3,
8,
31,
8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CO5.c15ccc2nc(S)n4c2c1.C46.c16ccc(Br)s1 | [
353.9496170720001,
0.15384615384615385,
3,
0,
3,
6,
19,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
O=C1CC[C@H]4CC[NH+]13.N574.C5CO.C76.c16ccccc1.C3C8.[NH+]18CCCCC1 | [
375.28748026418003,
0.6818181818181818,
5,
3,
3,
5,
27,
8,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CC6.O67.c17ccc(/C=N\NC(=O)C5=O)cc14.N53.c13cccc(Cl)c1Cl.O4C | [
409.059611384,
0.16666666666666666,
7,
2,
2,
9,
27,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
N=C(O)N3.C34.C14CCCCN15.C5(=O)C=6.C=6c1ccc2c(c1)CCO2 | [
329.17394159599996,
0.4444444444444444,
6,
3,
3,
6,
24,
4,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
Cc1nn5c(C)c14.c15ccccc1.N64.C6(=O)C7=O.N783.C8C(C)C.C13CC1 | [
354.205576072,
0.45,
6,
1,
3,
6,
26,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC.CCCC5.N5(C)C1=CCCC=C1.CCC6.c16cc9cc2c1OCO2.C19CC3N4C1.C3C7.N78.C8CS.C4C=O | [
573.3964136199999,
0.6666666666666666,
6,
1,
4,
7,
40,
14,
0,
1,
2,
3,
1,
0,
1,
0,
1,
1
] |
CC7.N73.C38CC.c18ccc4cc1.N24C.C2C5.O56.C6C | [
264.220163516,
0.625,
3,
1,
1,
3,
19,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1nc2c5cccc2c2c1O[C@]1(CC2)C[C@H]2C(O)=N[C@]38C[C@H]3/C=C\CCCCC[C@H](N=C(O)O7C(=O)N2C1.C5(F)(F)F.C68=O.N16CCS1(=O)=O.C7C(C)C | [
789.301919092,
0.6052631578947368,
13,
2,
7,
17,
55,
4,
0,
1,
4,
5,
1,
1,
2,
1,
2,
3
] |
C=CC(O)C4.c14c3oc2ccccc2c1=O.c13ccccc1 | [
292.109944372,
0.10526315789473684,
3,
1,
3,
3,
22,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC4.O42.c12ccccc13.C53CN.N15CCC(C)CC1 | [
262.204513452,
0.625,
3,
2,
2,
3,
19,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1ccccc13.C3C4=O.N14CCN(C(O)=N[C@H]2CC[C@H](C)C2)CC1 | [
343.225977168,
0.6,
5,
1,
3,
5,
25,
3,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CO6.[C@@H]16[C@@H]2[C@@H](O)[C@@H]3O[C@]45/C(=C(/O)[C@H](C)C[C@@](C)(O)C(=O)[C@@H]14)C(=O)O[C@]25C[C@H]3C | [
394.16276779199995,
0.8,
8,
3,
6,
8,
28,
1,
0,
3,
3,
6,
0,
0,
0,
2,
3,
5
] |
CC3.c13nc5sc1C.C5C4.N4C(=N)N1CCCCCC1.I | [
422.10011586400003,
0.7333333333333333,
4,
2,
2,
6,
21,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C[C@@H]9[C@H]65.N79.C7(=O)C8=O.N84.C4C3.N13CCOCC1.c15cccs1.N16CCN%10CC1.c1%10ccc(F)cc1 | [
503.23663916800007,
0.52,
8,
2,
4,
10,
35,
8,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC(C)C(O)CC(O)=Nc1ccccc14.C34.N32C.C12CCCCC1 | [
332.246378264,
0.65,
4,
2,
2,
4,
24,
7,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
OC(=Nc1nc3cs1)C1CCCN14.c13ccco1.c14nccs1 | [
346.055817688,
0.26666666666666666,
6,
1,
4,
8,
23,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
C[C@H]1C[C@@H]1C(O)=NCCC(O)=NC13CCC1.c13ccc(F)cc1 | [
318.174356196,
0.5555555555555556,
4,
2,
3,
5,
23,
6,
0,
2,
0,
2,
1,
0,
1,
2,
0,
2
] |
CCC3=O.c13cccc(N=C(O)CCC(=O)CCC4=O)c1.c14ccc(C)s1 | [
385.134779216,
0.3333333333333333,
5,
1,
2,
6,
27,
10,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
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