input
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3.57k
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Cc1no[nH]c1=NC5=O.C15CC(=O)N4C1.c14ccc2c(c1)Cc1ccccc1-2 | [
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Cn1ccc5n1.C5C4=O.N43.c13cc(Br)ccc1C#N | [
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C=C(O4[C@@H]1OC7C[C@H]13.C42=O.c12ccccc1.O7C.O63.C65=O.c15ccccc1 | [
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CCCCCCCCCC5.N15C=CC=4C=C1.C=4C=C1N=c2cc(C)c(C)cc2=N1 | [
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O=C1C(Cl)=CC(Cl)=CC1=C4.N4N=C3O.c13cc2cc5ccc2o1.[N+]5(=O)[O-] | [
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CO6.c16ccc5cc1.[C@@H]15Oc2ccccc2[C@@H]2CC(c3ccncc3)=NN12 | [
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CC3(C)C.c13ccc6cc1.C86.N58.C5(=O)C7=O.N74.C4C9.c19ccccc1 | [
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[N-]=[N+]=NNCC5.N15CCN4CC1.S4(=O)(=O)c1cccc2ccccc12 | [
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CCCCC(O)=Nc1ccc(N=C(S)N=C(O)c2ccc(Cl)c([N+](=O)[O-])c2)cc13.O3C | [
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CCN=C(N3N2.C3C4.c14ccc(F)c(Br)c1.C2(C)CCS(C)(=O)=O | [
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CC17CCCCC1.C57.N56.C64.c14cccc3c1.C3(F)F | [
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CCCCCN=C(O)C3C.O32.c12ccc(C(=N)S)c(Cl)c1 | [
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CC4.C14CCN3CC1.C3(=O)CCN=C(O)O2.C2(C)(C)C | [
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CO5.c15ccc(/C=C/S(=O)(=O)c2cc3c4cc6cc3sc2=O)cc1.O4C.O6C | [
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CO7.c17ccc4cc1.C54.[C@@H]15CCCN16.C6(=O)CC8.N18C(=O)[C@H]2CCCC[C@H]2C1=O | [
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OC(=NC4c1cn5nn1.c14ccccc13.C3(F)(F)F.c15cccc(Cl)c1 | [
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Cc1cc(C#N)ccc1S2(=O)=O.N32.C34.c14ccccc1N | [
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Cc1c(N=C(O)C4C)cnn1C.N43.S3(=O)(=O)c1cnn(C)c1 | [
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CCCC(O)C3.c13cc2cc4c1.C2F.C4(C)F | [
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[CH2-][NH+]1CC2CN3CC2C1.C43=O.O45.C5(C)(C)C | [
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CCC(C3CC.C13C2C1(C)C.C2C | [
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CCC3.n13cc4cn1.N4C(O)=NC1CCOCC1 | [
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CC5C3C6.c15ccccc1.c16ccc2c(c1)c(=O)c1ccccc1n24.c14cccc2c1oc1ccccc12.c13ccccc1 | [
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O=C4C2.N25.S5(=O)(=O)C3.c13ccc(Br)cc1.N14CCCCC1 | [
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CO7.c17ccc(N=C(O)c2cc4[nH]n2)c(C)c1.c14cc(F)ccc18.O68.C65.[C@H]15CCCO1 | [
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CO5.c15ccc(N=c2cc4[nH]c(=NCC(=O)O)[nH]2)c([N+](=O)[O-])c1.C14CC1 | [
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Cn1c8c4c2ccccc21.S85.c15ccc(Cl)cc1.[C@@H]14Oc2ccccc2C(=O)[C@H]17.C67=O.c16ccco1 | [
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CC(C)[NH+]=C(O)N=C(O)[C@H]4C.N14CCC3CC1.[C@@H]35O.c15ccccc1 | [
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CC(O)=Nc1ccc3cc1.C3CN=C(O)c1c[nH]c(C#N)c1 | [
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CO3.C32=O.c12sccc1N=C(O)C[C@@H]4N=C(C)O.c14ccc(C)cc1 | [
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N=C(S)N3.C13(c2ccccc2)OC(=O)c2ccccc21 | [
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OC(=Nc1nnc5o1)c1ccc4cc1.c15ccc(Br)cc1.O43.c13ccccc1 | [
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CC5=O.c15ccc(C=6F)cc13.C=6C7C(F)(F)F.c17cc4c(Cl)c(F)c1.C4(F)(F)F.C3(F)(F)F | [
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CO7.c17cc5ccc18.C45.[NH2+]43.[C@H]39C.c19ccc(S(C)(=O)=O)cc1.O68.C6(C)C | [
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CC6.O68.C84.[C@]14(O)CC[C@]2(CCN7C2=O)CC1.c17ccc5nc1.O95.[C@@H]9(C)C(F)(F)F | [
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Clc1cccc6c1.O86.C89.c19ccc7o1.c17nc2c3c[nH]nc3ncn2n1 | [
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CN4C.C4C6.O67.c17cccc(C=3c1.C=3C5=O.N15CCNCC1 | [
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CC4.c14ccc3cc1.N13C[C@H]7CC1=O.C57=O.O56.C6C(O)=N[C@](C)(C#N)C(C)C | [
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CCCCCCC3=O.O32.c12ccc(C=O)cc1 | [
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CO4.C4(C3C5C(C)(C)C.C15Cc2cc(Br)cc(Cl)c2O1.n13cncn1 | [
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CS(=O)(=O)c1ccc4c(N)c1.N43.C13CC1 | [
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CC3.C135CN4CCS1=O.C5C.c14ccc(C#N)cc1 | [
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CN67.C68=O.c18c[nH]nc15.C5(F)(F)F.c17ccc4cn1.c14cc2c(cc1Cl)OC(F)(F)O2 | [
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CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]23.c13ccccn1 | [
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CO5.C5C4.c14noc3n1.C3C6.N67.c17ccc(C)cc1 | [
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CC7.N784.C8CO.C435.c15ccc6cc1.O6C.c13sc2nc(C)nn2c1O | [
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Cc1ccc4o1.C14CC(C)CCN1C(O)=Nc1cccc5c1.n15ccnn1 | [
365.18517497600004,
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1,
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7,
27,
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0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCN=C(N6N7.C64.c14scnc1C.C17CCc2nc3nn2C1.C53.O5C | [
363.18412942000003,
0.625,
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2,
3,
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25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CC(C)(N)C3.N32.[C@]12(C)CCS(=O)(=O)C1 | [
220.12454888,
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3,
1,
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14,
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0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
Cc1nc4cs1.C4CCC(O)=NNC(S)=NC3.c13ccccc1 | [
348.10785325999996,
0.3125,
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23,
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0,
0,
0,
1,
1,
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] |
CC[C@H](C)N=C(O)[C@@H]3CC.N432.C25.c15ccccc1Cl.C4(=O)C6.O67.c17ccc(C)c(C)c1 | [
444.217970596,
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1,
2,
6,
31,
10,
0,
0,
0,
0,
2,
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0
] |
CC7.O78.c18ccc5cc1C.[C@@]165Oc2cc9cc3c2C(=O)[C@H]1C3.C6CC(=O)O.O9C | [
396.157288488,
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1,
1,
2,
2,
0,
2,
0,
0,
0
] |
Cc1cccc8c1C.N18CCN7CC1.c17cc5ncn1.N56.c16ccccc1 | [
359.21099580000003,
0.2727272727272727,
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0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC6=O.c16cccc5c1.c15ccc2ccc7n2n1.c17cccc(O)c1 | [
328.12117775200005,
0.047619047619047616,
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25,
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0,
0,
0,
0,
2,
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4,
0,
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0
] |
Cn1cnc(S5(=O)=O)c1.N15CC4C(C(O)=NC6C1.c16ccc7cc1Cl.C7(F)(F)F.c14ccc(F)cc1 | [
544.0959020920001,
0.30434782608695654,
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13,
36,
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1,
1,
2,
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0,
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1
] |
CC5.N547.C4C.c17ccc6cc1.N16C(=O)C(=O)C=%12C19.C=%12(O)c1cc8ccc1%10.O8C.O%10C.c19ccc%11c(O)c1.O%11C | [
532.2209513639999,
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2,
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39,
9,
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0,
1,
1,
3,
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0,
1,
1
] |
CO6.c16ccc4cc1.C94.[C@H]19CN2C(=NC[C@@H]27N18.C17CCCCC1.C8C5.[C@H]15C[C@H]2CC[C@H]1C2 | [
435.324962932,
0.75,
4,
0,
6,
4,
32,
7,
0,
3,
2,
5,
1,
0,
1,
3,
1,
4
] |
CC8.N86.c16cc2c(cc1[N+](=O)[O-])C(=O)C(N)=C(N%10C2=O.C%10CC%11.N1%11CCN9CC1.c19ccc2nc7sc2c1.N17CCNCC1 | [
619.2689216640001,
0.43333333333333335,
13,
5,
6,
14,
44,
10,
0,
1,
2,
3,
2,
1,
3,
0,
2,
2
] |
CCC6.c16nn(C)c3c1N.N53.C54.c14ccno1 | [
235.14331016399998,
0.45454545454545453,
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3,
2,
6,
17,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CCCC7.O74.c14ccc5cc1.C5(=O)/C=C\N3.c13ccc9cc1.C69=O.O68.C8C | [
367.17835828,
0.2727272727272727,
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1,
2,
5,
27,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCCCCCC=%13.C=%13C=2.C=2CCCCCCCC9=O.O94.[C@@H]4(C%10C%14.O%12%10.C%12(=O)CCCCCCCCCC(C)C.O%14P(=O)(O)O8.C8[C@H](O)C%11.O%11P(=O)(O)O5.C5[C@H]3C1.O61.C6(=O)CCCCCCCCCCCCCCCCCC.O73.C7(=O)CCCCCCCCCCCCCCCCCCCCCCC | [
1489.0974268560003,
0.9036144578313253,
17,
3,
0,
19,
102,
81,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO5.C5C3C.n13ccc(=NC4=O)[nH]1.c14ccc6c7c1.O6C.O7C | [
319.15320615200005,
0.375,
7,
1,
2,
7,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3=O.N13CCC(C(O)=NS(=O)(=O)c2cccc(C)c2)C1 | [
324.11437811999997,
0.4666666666666667,
6,
1,
2,
7,
22,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC1(C)CC2CC(C)(CN23C1.C13CCNC1 | [
222.20959883199998,
1,
2,
1,
3,
2,
16,
1,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
CC(=Nn1c4csc1=Nc1c(C)cccc1C)c1ccc(O)cc1O.c14ccc2c(c1)N=C(O)CO2 | [
500.15182624799996,
0.14814814814814814,
8,
3,
5,
9,
36,
4,
0,
0,
1,
1,
3,
1,
4,
0,
0,
0
] |
N#CC3.c13c(O)cc2ccsc2c1C#N | [
214.020083812,
0.09090909090909091,
3,
1,
2,
4,
15,
1,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCCCC3.N32.[C@H]2(CC(O)=N[C@@H](C4C(=O)O)C(=O)O.c14ccccc1 | [
350.1841719319999,
0.5,
7,
4,
1,
7,
25,
12,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO5.c15ccc7cc1.[C@H]74CN=C(O)C6.S6C.c14c[nH]c2ccccc12 | [
354.140198944,
0.25,
4,
2,
3,
5,
25,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC4.N435.C3C.c15cc2c(cc1C#N)OCCOCCOCCO2 | [
320.173607248,
0.5882352941176471,
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0,
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6,
23,
3,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC3.O53.C56=O.c16c4csc1N=C(O)c1cc2cc(Br)ccc2oc1=O.c14ccccc1 | [
496.99325571199995,
0.08695652173913043,
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4,
8,
31,
5,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
C=CCCCCCCC=1.C=1CCC(=N)O | [
209.177964356,
0.6153846153846154,
2,
2,
0,
2,
15,
10,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1ccc4cc1.C64=O.N65.c15cccc7c1.C87.[NH2+]89.C9%10.c1%10ccc(F)c(F)c1 | [
367.16164615209004,
0.13636363636363635,
3,
3,
3,
5,
27,
6,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
Cc1c4cccc1N=C(O)[C@H]1C[C@H]2CC[C@@H]1O2.C54=O.N15CCc2sccc2C1 | [
396.15076362800005,
0.45454545454545453,
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1,
5,
6,
28,
3,
0,
0,
3,
3,
1,
1,
2,
0,
2,
2
] |
O=[N+]([O-])c1cccc3c1.O43.C4C(O)=Nc1cnn5c1.C5C(F)F | [
326.082661304,
0.23076923076923078,
8,
1,
2,
10,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
OC(=Nc1ccc5cc1)c1nnc(N=C(O)C24CCCC2)o1.N15CCOCC1.c14ccc(Cl)cc1 | [
495.16733199199996,
0.36,
9,
2,
5,
10,
35,
6,
0,
1,
1,
2,
2,
1,
3,
1,
1,
2
] |
CC1(C)C3C2CCCOC21.N63.C6CC4.O45.C15CCOCC1 | [
297.230393852,
1,
4,
1,
3,
4,
21,
6,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
CC6.O6C1=CC=C/C(=C/N=c2[nH]c5cs2)C1=O.c15cccc8c1.N8/C=C1/C=CC=C(O7C1=O.C7C | [
487.1565772799999,
0.14814814814814814,
7,
2,
4,
8,
35,
8,
0,
2,
0,
2,
1,
1,
2,
0,
0,
0
] |
CC[C@@H]9C.N69.C67=O.c17ccc5c(C)c1.N85.C84=O.[C@H]14COc2ccccc2O1 | [
368.173607248,
0.3333333333333333,
6,
2,
3,
6,
27,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC(O)C5.C15CCCN1C(O)=NCCC4.N14CCN3CC1.c13ncccn1 | [
376.25867426400004,
0.7368421052631579,
8,
2,
3,
8,
27,
7,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
O=C65.C15CCOC1.N16CCn2nc8cc2C1.O78.C74.c14ccccc1 | [
327.158291532,
0.4444444444444444,
6,
0,
4,
6,
24,
4,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
C=CC(=C)N4.c14ccc2c(c1)sc1cc3c(cc12)C(C)(C)CCC3(C)C | [
361.186420864,
0.3333333333333333,
1,
1,
4,
2,
26,
3,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
CCC2.N324.C3(=O)C(F)(F)C(F)F.C4(C)C(O)=Nc1ccccc1 | [
334.130440696,
0.4666666666666667,
4,
1,
1,
8,
23,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC3=O.c13nnn2c1CN5CC2.C45=O.O46.C6(C)(C)C | [
266.137890436,
0.6666666666666666,
7,
0,
2,
7,
19,
1,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CN32.C3C6.O67.c17ccccc1.C2C4=O.N45.c15ccc8cc1.N8(C)C | [
327.19467704,
0.3157894736842105,
5,
1,
2,
5,
24,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
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