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3.57k
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CC4C.c14cnc(N=C(O)N2CCCC(C3CCNC3)C2)s1 | [
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CO3.c13ccc(F)cc12.C2(=O)CC4.C14CCCNC1 | [
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CS6.c16ccc4cc1.O54.C5(C)C(O)=Nc1cc(C(O)=NC2CC2)ccc1C | [
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CCC4.N14CCC3CC1.C3N=C(O)C5N.c15ccccc1 | [
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C=CC7.n17c4nc2sc3c(c2c1=O)CCCC3.S54.C5C6=O.C16C(=[NH2+])N(C)C(=O)N(C)C1=O | [
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c1cncc4c1.O54.C56.C16CCC2(CCCC2)O1 | [
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OC1=NC6C(O)=N1.C65.c15ccc(N=C(O)c2ccc7cc2)cc1.c17ccccc1 | [
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CO5.C56.[C@@]126CO[C@H](C13[C@H]4O2.O3P(C)(=O)O.n14cc(C#CCN=C(O)OC)c(O)nc1=O | [
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CC(C)CC(N)C(O)=NCC(O)=NC(CCC1C(O)=NO.N1C(=N)N[N+](=O)[O-] | [
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CC(CN)C4=O.N14CCN3CC1.S3(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl | [
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CCN=C(N3N1CCC4C1.C3CC5=O.N15CCN6CC1.c16ccccc1.c14cnn(C)c1 | [
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CN32.C3(=O)CC4.c14ccoc1.c12cccc(Br)n1 | [
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CC(O)C5.O53.c13ccc6cc1.C64=O.c14ccccc1.[Na+] | [
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OC2.c12nccn13.C34.c14ccncc1Cl | [
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Nc1ccccc16.N63.c13ccc2cc1.C52.N45.C4(=O)[O-] | [
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CO4.c14ccc3cc1.c13cc(O)c(C)c5c16.O5C.O6C | [
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CO7.C78=O.c18cccc6c13.C6C9.c19ccccc1.O%113.C%114.c14ccc%12cc1.C%10%12=O.O%105.C5(C)(C)C | [
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CN76.C75.c15cc2nc8nc%10c2s1.c18cccc2[nH]ccc12.N1%10CCOCC1.C16CCN9C1.S9(C)(=O)=O | [
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CC6=O.N16CC2(CCN4CC2)C[C@@H]15.C47=O.[C@@H]17CCCCN1.C5(=O)O | [
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CO5.[C@H]15CN(C)C(=O)c2cc4ccc2OC[C@H](C)NC[C@@H]1C.N4C(O)=Nc1cccc(Cl)c1 | [
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O=S4(=O)c1cc(F)ccc1F.N64.C6C7.c17csc2nc5nn12.c15ccc(Cl)cc1 | [
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CO4.c14ccc3cc1.C63.O67.C7CCC5=O.N15CCC(C)(O)C1 | [
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CO4.c14ccc(Cl)cc1N=C(O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 | [
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CC7.O78.c18ccc5cc1.c15nc3cs1.C3C6=O.N64C.C4CC(=O)O | [
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0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cnc(N=C(O)N6c(Br)c1.c16ccc9cc1.N89.c18nc(C)nc2oc7nc12.c17ccc(O)cc1 | [
545.0810995999999,
0.08,
10,
4,
5,
11,
36,
5,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
CCCCCCC6.c16ccc(C#CC2CCC5CC2)c(F)c1.c15ccc2c(F)c(F)c(F)cc2c1 | [
480.244013904,
0.41935483870967744,
0,
0,
4,
4,
35,
7,
0,
1,
0,
1,
3,
0,
3,
1,
0,
1
] |
CC2.S25.C5CN=C(O)N3.c13cccc4c1.O4C | [
254.108898816,
0.4166666666666667,
4,
2,
1,
5,
17,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=C1CCCC[C@@H]12.C2C[S@@](=O)c1ccccc1 | [
250.102750816,
0.5,
2,
0,
2,
3,
17,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CCCCCN=C(O)N1CCN3CC1.c13c(C)cc(C)cc1C | [
317.246712612,
0.631578947368421,
4,
1,
2,
4,
23,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=C43.c13ccc6cc1Cl.N56.S5(=O)(=O)c1ccccc1F.N14CCCCC1 | [
396.071069336,
0.2777777777777778,
5,
1,
3,
8,
26,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC=4C3.C=4c1ccccc1.N32C.C2C(O)=Nc1c(C)cccc1C | [
322.20451345199996,
0.2857142857142857,
3,
1,
2,
3,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC=9.C=9CC5.O54.c14c3c2ccc6cc2oc1=O.O73.C7CCCCCCCCC.O86.C8CCCCCCCCC | [
556.4127748919999,
0.6857142857142857,
5,
0,
2,
5,
40,
25,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O46.C6CCC2.N25.C5C7.O73.c13ccc(F)cc1Cl | [
289.124484812,
0.5714285714285714,
3,
1,
1,
5,
19,
10,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[C@H]3C(O)=NCC2.c12cccc(F)c1.c13ccccc1 | [
271.137242416,
0.23529411764705882,
2,
1,
2,
3,
20,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO4.C43=O.C13(N)COc2ccc(F)cc2C1 | [
225.080121464,
0.36363636363636365,
4,
2,
2,
5,
16,
1,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1cccc5c1C.N15CCN6CC1.S6(=O)(=O)c1cc2c(cc1Cl)n(C)c(=O)n2C | [
448.13358934000007,
0.38095238095238093,
7,
0,
4,
9,
30,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CCC6.c16ccc(C#CC=5cc1.C=5C1CCC(C2CCC4CC2)CC1.C4C | [
362.297351216,
0.6296296296296297,
0,
0,
3,
0,
27,
5,
0,
2,
0,
2,
1,
0,
1,
2,
0,
2
] |
CC1CCC2(CC1)N=C(S3C(c1ccccc1)=N2.C3C4=O.N45.c15ccc(F)cc1 | [
409.162411608,
0.34782608695652173,
4,
1,
4,
6,
29,
4,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
Cc1ccc(N=C(O)N4nc1.C435.c15ccc(Cl)cc1.C13CN(C)CCO1 | [
374.15095365600007,
0.3684210526315789,
6,
2,
3,
7,
26,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O4S(=O)(=O)O3.C13CC2C(=O)C1c1ccccc12 | [
282.056194548,
0.46153846153846156,
5,
0,
3,
6,
19,
4,
0,
2,
0,
2,
1,
0,
1,
1,
0,
1
] |
O=C(O)C3.N32C(O)=NC4.C2C(F)(F)F.c14ccc(F)cc1 | [
308.078405124,
0.3333333333333333,
5,
2,
1,
9,
21,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO6.c16ccc(C=4cc1O.C=4C9=O.c19cccc5c1.C5(=O)C=7.C=7c1ccc8c(O)c1.O8C | [
430.1416384239999,
0.07692307692307693,
6,
2,
3,
6,
32,
8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
Nc1cnc(Cl)c4c1.C4(O)=N3.N13CCOCC1 | [
256.072703336,
0.4,
6,
3,
2,
7,
17,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
O=C56.N53.c13ccc4cc1.n14cncn1.c16c[nH]c2cccc(Br)c12 | [
381.022522104,
0,
6,
2,
4,
7,
24,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
C=3C1=NC2CCCCC2O1.C=3C1=NC2CCCCC2O1 | [
274.168127944,
0.75,
4,
0,
4,
4,
20,
2,
0,
2,
2,
4,
0,
0,
0,
2,
0,
2
] |
CN24.C2CCCCO.C4C3=O.N13CCCCCCC1 | [
270.2307282,
0.9333333333333333,
4,
1,
1,
4,
19,
7,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC1(C)CCCCN4C1.C4(O)=N3.[C@H]13CCC(O)=NC1(C)C | [
295.225977168,
0.875,
5,
2,
2,
5,
21,
1,
0,
0,
2,
2,
0,
0,
0,
0,
1,
1
] |
Cc1ccccc12.N42C.C4(=O)C=5.C=5c1nc3cs1.C3O | [
288.093248752,
0.2,
4,
1,
2,
5,
20,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3(C)C.c13ccc4cc1.C54=O.N567.C6CCO.C17CCC1 | [
289.20417910400005,
0.6111111111111112,
3,
1,
2,
3,
21,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC8.O68.C6(=O)CC4.C14CCCN9C1.C97.c17cnc5nc1.N15CCN(C)CC1 | [
375.26342529600004,
0.75,
7,
0,
3,
7,
27,
7,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CC5C.O56.c16ccc(C=7cc1.C=7(/N=C(/O)C=4C(O)=NC3.C=4c1ccccc1.c13ccccc1 | [
440.209992756,
0.14285714285714285,
5,
2,
3,
5,
33,
9,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CO7.C7C3.N632.C2CC4=O.N14CCNCC1.C65=O.c15cccc(Cl)c1 | [
353.150619308,
0.5294117647058824,
6,
1,
2,
7,
24,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO5.C53=O.C13CCN8C4C1.C86.c16cc(F)ccc1Br.C74=O.O7C | [
387.048148408,
0.5,
5,
0,
2,
7,
23,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C=CC6.O64.c14c(Br)cc(C=7cc1Br.C1=7SC(=O)N5C1=O.c15ccccc1Cl | [
526.859316124,
0.05263157894736842,
4,
0,
3,
8,
27,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCC5.O57.c17ccc4cc1.O64.C63.C13CC[NH2+]CC1 | [
250.18015542809,
0.6,
3,
2,
2,
3,
18,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=C4CCC2.c12ccccc1.O47.C7C6=O.O63.C35.c15ccccc1 | [
312.13615912,
0.2631578947368421,
4,
0,
2,
4,
23,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC5.O54.c14cc(C=6cc([N+](=O)[O-])c1O.C1=6SC(=Nc2ccc(Cl)cc2)N=C1O | [
419.0342692279999,
0.1111111111111111,
8,
2,
3,
10,
28,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Nc1cc(F)c3c(F)c1.N13CCCCCCC1 | [
240.143805016,
0.5384615384615384,
2,
2,
2,
4,
17,
1,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCCCCCCCCCCCCC4.c14ccc2cc3c(S(=O)(=O)[O-])cc2c1.C3CCCCCCCCCCCCC.[Na+] | [
622.4395611560001,
0.7368421052631579,
3,
0,
2,
5,
43,
27,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc(C)n2nc(O)c4c2n1.N\4=N\c1cccc(Cl)c1 | [
301.073037684,
0.14285714285714285,
6,
1,
3,
7,
21,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO3.c13ccccc14.S4S(=O)(=O)c1ccccc12.O2C | [
310.033350928,
0.14285714285714285,
4,
0,
2,
6,
20,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[C@H](O)CCN=C(O)N3.[C@@H]13[C@H]2CCO[C@H]2C1(C)C | [
256.178692628,
0.9230769230769231,
5,
3,
2,
5,
18,
4,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
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