input
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3.57k
| mc_labels
sequence |
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CC4.n14cc(C(O)=NC3c2ccccc21.c13ccc(C#N)cc1F | [
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O=S4(=O)c1cccc(N=C(O)CC5c1.N15c2ccccc2Sc2ccccc21.N14CCCCC1 | [
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N=C(O)c1ccc3c4c1.c13ccc(F)nc1.C4(F)(F)F | [
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C[C@H](C(=O)O)[C@H]2C.N12C(=O)CCC1=O | [
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Cc1ccc(C)c3c1.[C@H]3(C)N=C(O)[C@@H](N=C(O)c1ccccc1F)C(C)C | [
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O=C4NN=C(O)C3.c13nc5cs1.c15ccccc1.c14n[nH]c2ccccc12 | [
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CCS(=O)(=O)c1ccc(S3(=O)=O)cc1.N43.C45.[C@H]15CC[C@H](C)CC1 | [
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CC3.C135C4CC1N=C(O)[C@@H]1CCCN1C(=N)O.C5C.O4C | [
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CO3.[C@@H]3(CN)CC5=O.N15CC[C@@H]4C1.N64.c16ccc([N+](=O)[O-])cn1 | [
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[N-]=[N+]=NC14C=CC=C(C(F)(F)F)C1F.C43.c13ccc(F)c5c1.C5(F)(F)F | [
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Cc1nn5c(C)c16.c15ccccc1.C86.N18CCN7CC1.C7(=O)C9.C129CC3CC(CC(C3)C1)C2 | [
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CN5C.c15cc3ncn1.N36.[C@@H]16COCC[C@@H]1N=C(O)C4.c14cccnc1 | [
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CCC5.O5P(=O)(CO6O4.C6(C7C3.O7C.n13cnc2c(N)[nH]c(=N)nc21.C4C1=CCCC=C1 | [
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CN5C.c15ccc4cc1.[C@H]14CCc2nc(=N)[nH]n2[C@@H]1C(=O)O | [
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Cc1cnoc16.C46=O.N45.C53.c13ccccc12.C2N | [
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CCN=C(O)N=c1ccn5c(O)n1.[C@@H]15O[C@H]6C2O[C@H]7O[C@@H]21.C6CC(=O)O.c17ccccc1 | [
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Cc1cc(S3(=O)=O)c(C)s1.N43.C45.c15cccc(N)c1 | [
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CC8C.N18CCC7CC1.N17CCN%10CC1C.C%10C%11(C)C.N1%11CCC6CC1.N16CCN9CC1C.C19CC1 | [
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Nc1ccc(N=C(O)c2cccn23cc1.C3C(F)F | [
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Cc1cc(=O)c(C(O)=NCC4C3c[nH]1.c13ccccc1.c14ccccc1 | [
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O=C67.N64.C14CC1.c17noc5n1.C15CNc2ccccc2C1 | [
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CCCCCC3CC.O3P(=O)(O2C4(C)CCC.C2(CC)CCCCC.O4P1(=O)OCC(C)(C)CO1 | [
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CCCCCCCCC4C(=O)O.N435.c15nc2ccc([N+](=O)[O-])cc2s1.C3(C)CCBr | [
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CC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C3C(O)=N[C@@H](C)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC(C)C)C(=N)O)C(C)C.c13c[nH]c2ccccc12 | [
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C=CC5.O53.[C@@H]3(C)C(O)=N[C@@H]4C6.n16c[nH+]c2ccccc21.c14ccc(F)cc1 | [
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CC6.N647.C4C.S7(=O)(=O)c1ccc2nc5[nH]c2c1.c15ncc(Br)cc1F | [
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CO5.c15ccc(N=C(C)O)cc13.N36.[C@@H]16CC(=O)N4C1=O.c14ccc(F)c(Cl)c1 | [
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CCCCN=C(O)[C@H]3C5.c15ccccc1.N632.C29.c19ccccc1Cl.C6(=O)C7.O78.c18ccc4cc1Br.C4(C)C | [
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CC6(C)C5=O.N15C[C@@H]2CN4C[C@@H]2C1.c14cnc(C#N)cn1.n16cccn1 | [
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CO3.C13C(O)COC2C1O.C2O | [
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CCCC8.c18nnc(N=C(O)C6s1.S67.C75.c15cc(=O)n2nc4sc2n1.C4CC | [
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CC8.c18cc7n(C)n1.N67.C6(=O)C5.c15nc4oc1C.c14ccccc1 | [
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CCC(C)CCCCCCCCCCCCCCCCCCCCC7=O.O72.C2[C@@H]%11C8.O8P(=O)(O)O%12.C%12[C@@H](O)C6.O6P(=O)(O)O9.C9[C@H]1C3.O%103.C%10(=O)CCCCCCCCCC(C)C.O41.C4(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.O5%11.C5(=O)CCCCCCCCCCC(C)CC | [
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Cc1cc(C)c(S5(=O)=O)cc16.N53.c13cccc4c1.C4S(C)(=O)=O.C6(=O)[O-] | [
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CS6(=O)=O.N16CC=C(C7CC1.O78.c18coc5cc1=O.C95.N19Cc2ccccc2C1 | [
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Clc1ccc3c(Cl)c1.C43.[NH+]14CCCCCC1 | [
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FC(F)F.O=S1(=O)Oc2c4cccc2-c2cc3ccccc3cc21.c14ccccc1 | [
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CCC4(C)C.[NH2+]43.C3C(O)=Nc1cccc(S5(=O)=O)c1.N15CCOCC1 | [
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Cc1ccc7cc2c(C)c(C3=CC8C3)cc1-2.C7(C)C.c18cc2c(C)ccc6cc-2c1C.C6(C)C | [
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CC[NH+]=C(O)[C@@H]6C.N56.C5(=O)C(O)=Nc1ccc3cc1.C73.N17CCN4CC1.C4C | [
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O=S(=O)(CC3c1ccc(Br)cc1.S3C1=NN/C(=C2\C=CC=N2)O1 | [
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CC4.n14nccc1C=7.C=7C5=O.N15CCN6CC1.C63.c13cccc(O)c1 | [
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CC[C@H]4C6=O.N16CCC2(CCC(=O)N7C2)CC1.C75.c15ccccn1.N14CCCC1 | [
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CC6.O64.C4C7.C17(C(O)=Nc2n[nH]c5n2)CCC1.c15ccccn1 | [
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CO2.c12ccccc1S(=O)CC(O)=Nc1ccc(Cl)cc1Cl | [
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CC36.c16cc(O)c(Cl)cc1N.N13C(=O)c2cc(I)ccc2N(CC5C(=O)C14.N15CCOCC1.c14ccc(Cl)cc1 | [
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O=S5(=O)c1ccc2cc1.C2(F)(F)F.N456.C43.c13ccccn1.C16CC1 | [
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CO3.c13ccc(Br)cc1N=C(O)N2.[C@H]2(C(=O)O)C(C)C | [
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CC9(C)C.O79.C7(=O)C%10.O%106.c16ccc(/C=N\NC8=O)cc1.c18ccc%11cc1.C5%11.N15CCc2ccccc2C1 | [
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C=CC(CC)CC(=C)N1CCCCC1.C=N/C=C(\N2c1ccc(C)cc1F.C2C(C)C.CC.CCC.Cc1ccc(S)cc1 | [
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O=c1nc%12[nH]o1.c1%12cc2nc%10n8c2cc1F.C%14%10.N1%14CCC%13CC1.O%11%13.c1%11ccnc%15n1.C%159.c19ccc(Cl)cc1.C87.[C@@H]17CCO1 | [
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Cc1c(C)n(C)c2c5nccc12.C5(O)=N4.c14ccc(F)cc1 | [
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CC2(C)O.[C@@H]12CCC(N)C1 | [
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Cc1cc(F)cc2c1N(CC3C(=O)C2=O.N13CCOCC1 | [
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Fc1ccc(F)c5c1.C45.N14CCC3CC1.C3Cl | [
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CC1=C/C(=C2/Nc3cc6ccc3N2C)C=NC1=O.C56.N54.C4(C(=O)O)C(C)O | [
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CC6.N678.C7C.c18ccc4cc1.C14C(c2ccc(F)cc2)=C(O)C(=O)N15.c15cccc(Cl)c1 | [
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C[C@H]36.N53.C5(=O)C(O)=Nc1ccc4cc1.n14nccn1.[C@@H]16CCCO1 | [
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CCC1=C(C)Cc2sc3c(c21)c(=O)n5c(=O)n34.C5C.C46.c16ccc(Br)cc1 | [
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CCC4(C)C.c14cccc2c3cccc12.C3(C)(C)CC | [
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0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C=NC(N=C=O)S1.C1(N=C=O)N=C=O | [
225.979675544,
0.3333333333333333,
8,
0,
0,
9,
15,
6,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CCCC[C@H](CC)C6=O.N16CCN7CC1.c17nc4nc(C)c15.c14ccc8cc1.C8(F)(F)F.C5C | [
476.27629640000004,
0.5769230769230769,
5,
0,
3,
8,
34,
8,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC6.O68.c18cccc(C=9O)c1.C1=9C(=O)C(=O)N5C1%10.C5C4.c14ccccc1.c1%10ccc7cc1.C7(C)C | [
483.240958536,
0.2903225806451613,
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1,
4,
5,
36,
9,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
OC(=NNc1nc3no1)c1ncccc14.c13ccc(Cl)cc1.C4(F)(F)F | [
383.03968686800005,
0.06666666666666667,
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2,
3,
11,
26,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC3.c13nnc(Cl)n12.C12CCOCC1 | [
215.082539748,
0.7777777777777778,
4,
0,
2,
5,
14,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
OC3.C13CCC(N=C(O)c2ccc(F)cc2F)CC1 | [
269.122735224,
0.5,
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2,
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19,
3,
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1,
0,
1,
1,
0,
1,
1,
0,
1
] |
O=S4(=O)[C@H]6C3.N45.c15ccc(F)cc1.c13ccc(O)c(O)c1.c16nc2ccccc2[nH]1 | [
427.100205276,
0.09523809523809523,
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9,
30,
6,
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0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC3.N432.C46=O.N65.c15cc(F)c7cc1F.O7C.C2(C)C | [
272.133634256,
0.46153846153846156,
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1,
1,
6,
19,
4,
0,
0,
0,
0,
1,
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1,
0,
0,
0
] |
CC8(C)C.O58.C57=O.N732.C3C9.c19ccc6cc1.C6(=O)O.C2C4O.c14cccc(F)c1 | [
403.17950115199994,
0.36363636363636365,
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29,
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0,
2,
0,
2,
0,
0,
0
] |
CO5.c15n[nH]c(N=C(O)C24CC2)n1.c14cccc(F)c1 | [
276.102253876,
0.3076923076923077,
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1,
0,
1,
1,
1,
2,
1,
0,
1
] |
O=[N+]([O-])c1ccc(C=5cc1.C=5C(O)=Nc1n[nH]cc14.c14ccc2c(c1)OCO2 | [
378.0964195479999,
0.05263157894736842,
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28,
5,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Nc1cncc3c1.c13nncs1 | [
178.031317192,
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2,
2,
5,
12,
1,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
O=C3C=4.C=4CC2=O.N12CCCCC1=O.N13CCCCC1=O | [
292.14230712,
0.6,
6,
0,
2,
6,
21,
3,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC5=O.O58.C89.[C@@H]19O[C@]2(C)C6[C@@H](C=CN23[C@@H]14.C6(C)=O.c13ccccc1.O74.C7(C)=O | [
387.16818751999995,
0.47619047619047616,
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0,
3,
7,
28,
5,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
O=C43.N45.C5C(O)=Nc1ccc6[nH+]c1.N16CCOCC1.c13ccc2c(c1)CCC2 | [
381.19211708009004,
0.38095238095238093,
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3,
4,
7,
28,
5,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CC2(C)C.c12ccccc16.O56.C5C3.N43.C4(=O)C(O)=Nc1ccc(Cl)c(C#N)c1 | [
399.13496924400005,
0.2857142857142857,
6,
2,
2,
7,
28,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4(C)C.O4C(O)=N[C@@H]1CCN5C1.C5(=O)C1=Cc2cc(Cl)ccc2OC1 | [
378.13463489599997,
0.47368421052631576,
6,
1,
3,
7,
26,
2,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC(C)C7.n17cc4c2ccccc2c1=O.C64=O.N16CCO[C@H]5C1.c15ccccc1 | [
390.19434269199996,
0.3333333333333333,
5,
0,
4,
5,
29,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1ccc3cc1.C3CN=C(O)N4C.C45.c15ccc(Cl)nc1 | [
317.12948994,
0.29411764705882354,
4,
1,
2,
5,
22,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1CCCC=4C1=O.C=4c1ccc2c(c1)OCO2 | [
245.10519334,
0.35714285714285715,
4,
0,
3,
4,
18,
1,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CCCC3C.c13c(F)cccc1C#Cc1ccc(C#CC2C=CC=CC24F)cc1.C4(CCC)CCC | [
484.294157656,
0.4117647058823529,
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0,
3,
2,
36,
8,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
NNC4C3.c13cccc(F)c1Br.c14cc2c(s1)CCC2 | [
354.020159832,
0.3333333333333333,
2,
3,
3,
5,
20,
4,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
OC(=Nc1cccc4c16c1cccc3c1.C4(F)(F)F.c16cccnn1.c13ncccc15.C5(F)(F)F | [
488.107180388,
0.08333333333333333,
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1,
4,
11,
35,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CN(C)/C=N/c1nc(O)c2ncn%11c2n1.C%11O9.C9C%10.O%10[P@](=O)(O4N1CCC[C@H]17.c14ccccc1.C87=O.O85.C56.c16ccccc1 | [
623.225733058,
0.3448275862068966,
14,
1,
5,
15,
44,
14,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
CC(O)=N2.C2CCC1.C1CNI | [
284.03856116400004,
0.875,
3,
2,
0,
4,
12,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CCC2.C2CC1.C1(C)(O)C#CCO | [
184.14632988,
0.8181818181818182,
2,
2,
0,
2,
13,
5,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C/C(=N/O)C2(C)C.N12CCCCC1 | [
184.15756326,
0.9,
3,
1,
1,
3,
13,
2,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
C[C@@H](N)C3.c13cccc4n1.N14CCCC1 | [
205.15789760799998,
0.5833333333333334,
3,
2,
2,
3,
15,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Cc1c4c(C)c(C)c6c1C.n16nc(C)c2c(C)c(C)c(C)c(C)c21.c14c(C)c(C)c7c(C)c1C.n17nc(C)c2c(C)c(C)c(C)c(C)c21.Cc1c5c(C)c(C)c8c1C.n18nc(C)c2c(C)c(C)c(C)c(C)c21.n15nc(C)c2c(C)c(C)c(C)c(C)c21 | [
1144.775795072,
0.41025641025641024,
8,
0,
11,
8,
86,
5,
0,
0,
0,
0,
7,
4,
11,
0,
0,
0
] |
O=C32.c13ccccc1.c12cc([N+](=O)[O-])ccc1N=C(O)C1CC1(Cl)Cl | [
378.017412224,
0.17647058823529413,
6,
1,
3,
8,
25,
5,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
Cc1ccc(C(O)=NC3C)c(O)c1.c13ccccc1C | [
269.141578848,
0.23529411764705882,
3,
2,
2,
3,
20,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC3.c13c(O)ccc2c1O[C@]4(C)CC2=O.C4(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [
588.0781676400001,
0.65,
3,
1,
2,
18,
38,
8,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1ccc(F)c(N=C(O)N6c1.c16ccc5cc1.c15cccc2c1c(N)nn2C(=O)CCCCCCC(O)=NCCCC(O)=N[C@@H](CCC(=N)O)C(=O)O | [
744.3395240000001,
0.34210526315789475,
15,
9,
4,
16,
54,
19,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CCCC6.S63.c13nc(N)c7c(O)n1.N57.C54=O.c14ccc(C)cc1 | [
332.13069687999996,
0.3125,
6,
4,
2,
7,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCCCC7.O57.C58=O.C18[C@H]3C4[C@H]16.c13ccccc1.C4(=O)O.c16ccccc1 | [
366.183109312,
0.391304347826087,
4,
1,
3,
4,
27,
8,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
Cn1cc6cn1.c16nc(C(O)=NCCC5cs1.S54.c14ccccc1 | [
358.092203196,
0.23529411764705882,
5,
1,
3,
7,
24,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1oc3nc16.c13ccccc1.C6C4.N45.S5(=O)(=O)c1ccc2oc(=O)ccc2c1 | [
410.09364267599994,
0.14285714285714285,
7,
1,
4,
8,
29,
6,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
OC(=NC3N4.c13ccc2c(c1)OCCCO2.C14CCc2n[nH]cc2C1 | [
342.169190564,
0.4444444444444444,
7,
3,
4,
7,
25,
3,
0,
1,
1,
2,
1,
1,
2,
0,
0,
0
] |
CC5N=c1nc6c(C#N)c[nH]1.c16c[nH]c2ncc4cc12.C4(F)(F)F.c15ccc9nc1.N79C.C7CC8.N8(C)C | [
523.2419765560002,
0.34615384615384615,
9,
2,
4,
12,
38,
8,
0,
0,
0,
0,
0,
4,
4,
0,
0,
0
] |
C[C@@H]1CC[C@@H](C)N14.C43=O.c13cnc2c(c1)ncn2C | [
258.148061196,
0.5,
5,
0,
3,
5,
19,
1,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
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