input
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3.57k
| mc_labels
sequence |
|---|---|
CCC5.n15c(=O)nc(O)c2c(C(O)=Nc3c7cccc34cc6nc21.C7(C)C.C4(C)C.C6(C)C | [
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CO%16.c1%16cccc9c1%18.O9C.C%13%18=O.O%13O%17.C%17%10=O.O%10%19.C1%19CCC%15CC1.C%157.C17CCC%12CC1.O%11%12.C%118=O.O8O%14.C%145=O.c15c4cccc16.O4C.O6C | [
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CCCS2(=O)=O.N25.c15cccc3c1C.N43.C4CCS(C)(=O)=O | [
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O=C(O)CCC(O)=NCCC4.c14cc2c(c(Cl)c1O)Oc1cc(O)c3ccccc3c1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | [
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CN=C(O)c1cccc(F)c12.c12ncccn1 | [
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CCC1C.O21.C2(=O)C3C(=O)O.N3(C)C | [
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CC%13.O%136.c16cc(C=7cc(Br)c1%15.C=7(C#N)C%10=O.N%109.c19ccc%11cc1.O%14%11.C%144.c14ccccc1.O8%15.C85.c15ccc%12cc1.C%12(=O)O | [
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N#CC=2c1cccc(Cl)c1.C=2c1cc(Br)c(I)o1 | [
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CO7.c17cc(C)c8cc1C.C58.N15CCc2nc6nc(O)c2C1.c16cnccn1 | [
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CN4.C14CC2CCCC(C1)N23.C13CCCCCC1 | [
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CN=c1[nH]c(C)cc(=NCC2[nH]1.N2C(=N)O | [
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c1ccc6cc1.c16nccc5n1.c15cc2ccccc2c2ccccc12 | [
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O=C53.N58.C8C(F)(F)F.c13ccc4cc1.N74.C76=O.c16c(F)cccc1Cl | [
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CN5.c15nc4ccc1C#N.O43.c13ccc(C=O)cc1Br | [
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Cc1ccc5o1.c15cc9n[nH]1.C79=O.N78.C8C6.c16ccc2c(c1)OCO2 | [
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Cc1ccc2[nH]nc5c2c1.C65=O.N67.C7C84.c14ccccc1.N18CCOCC1 | [
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CCC(C)P(=O)(C4C(C)CC.c14ccc2ccccc2c13.c13c(C)ccc2ccccc12 | [
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CC4.c14cccc3c1N=C(O)C7.C3C.O57.C58=O.[C@H]18CC(=O)N6C1.c16ccccc1C | [
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FC2F.c12cnc3c4c1.C3Cl.C4(F)(F)F | [
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CC(O)=Nc1nc3cs1.C53.n15nnnc16.C6CC4.c14ccccc1 | [
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CC6.O67.C75.c15ccc4cc1.C4N=C(O)C8C.N18C(=O)c2ccc(C)cc2C1=O | [
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CC3.O3[Si](CCCCCC2(OC)OC.c12cc(F)c(F)cc1F | [
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O=C45.N42.c12ccc(F)cc1.c15cc3on1.C3(=O)O | [
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CS(=O)(=O)c1ccc6cc1.c16nc(=NC4cc5[nH]1.c14cccnc1.C5(F)(F)F | [
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CN4C.S4(=O)(=O)c1ccc2c(c1)N5CC2.C56=O.c16ccc2[nH]ccc2c1 | [
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CCC1=C(C4=O)C3NC(O)=N1.O45.C56.C16CCCCC1.c13ccc(N)c(N)c1 | [
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Cc1cc(F)ccc15.N5C(O)=NC2.c12ccccc14.O34.C3CO | [
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C=CC[C@@]4(C)N.c14nc2ccc3cc2[nH]1.S3C | [
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CCCC5.O56.c16ccc(Br)cc1C=3.C1=3SC(=S)N2C1=O.C2CC4=O.O4C | [
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Cc1ccccc1N=C(O)N42.C45.c15ccco1.C23.c13ccc(Cl)cc1Cl | [
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C=CCC[C@@H]5C4=O.N25.C23=O.c13ccc(N=C(C)O)cc1.O4C | [
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CC5.c15ccccc1N=C(O)[C@@H]1Sc2nnc6n2N[C@H]14.c16ccccc1.c14ccccc1 | [
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CN3.C324.N2C.c14ccc(S(C)(=O)=O)cc1 | [
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O=[N+]([O-])c1cc(F)cc(S4(=O)=O)c1.N14CC2CCCC(C1)C2O | [
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CO6.c16ccc(C)nc17.N57.C54=O.c14ccn3n1.[C@H]13CCCNC1 | [
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CC3.O43.C4(=O)CCC(O)=NCC5.C15CC2CCC1C2 | [
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CN2.S2(=O)(=O)c1ncccc1NN | [
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O=C68.N67.c17ccc2cc4[nH]c2n1.c14ccccc15.C5(F)(F)F.c18cc2ccoc2cn1 | [
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OC(C4=N3.C14CCOc2ccccc21.c13ccc2c(c1)OCCO2 | [
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Cc1nc(=NC(=O)C4o[nH]1.n14nc(C)c2ccccc2c1=O | [
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Fc1cccc3c1.C573.N56.C64.c14cocn1.c17ccccn1 | [
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CCCCCCCCCCCCCC9.O9%10.c1%10ccc%11cc1.C5%11.N758.C7(=O)CC.c18ccc6cc1.C46.N14C=CSC1 | [
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CO4.c14cccc3c1.C3(=O)N1N=C(C(C)C)C[C@@]15O.C5(F)(F)F | [
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CN=C(O)C1CC%13CN19.O%137.c17cc%14nc2c(C)c5ccc12.c1%14nc6cs1.C6(C)C.O5C.C9(=O)C%10CCCCCC=%11.C=%11C1CC1C(O)=NS(=O)(=O)C1(C)CC1.N%104.c14cccc8c1.C%128=O.N1%12CCNCC1 | [
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CO4.[C@H]14CN(C)C(=O)c2cc(N=C(C)O)ccc2OC[C@@H](C)N3C[C@@H]1C.C35.c15ccccc1F | [
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CC6.N67.C743.c13cccc5c1.O5C(F)(F)F.C14CC2CC2C1 | [
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CC2.C12CN3CCS1.C3CC(O)=NN | [
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N=C(c1ccc4cc1)N1CCOCC1.C14CC5ON1.C85.N18CCC7CC1.O67.C6C(=O)O | [
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CN4C.C4C2.N25.C153CCCN(C)CC1.C3O | [
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Cn1c8nnc14.C68.N67.C75(C)C.c15nc2ccccc2n1C.C14CC1 | [
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Cc1ccc3cc1.c13cccc4c1.C4(F)F | [
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C1=CC2c3ccccc3C3=CC=c4c(c1c1ccc5c6c(ccc4c16)N8c1ccccc1-5)C32.c18ccc7cc1.c17ccccc1 | [
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Cc1ccc4cc15.N64.C6(=O)C7=O.N78C.C8C3C.c13nccs1.c15ncco1 | [
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CC4.c14nc7n[nH]1.C67.S65.c15nc2cc(Cl)cc(C)c2o1 | [
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CC(O)=Nc1ccc6cc1.N56.c15cnnc4n1.N14CCC(C)CC1 | [
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Oc1cc(F)c6cc13.C146CC1.C4(F)(F)F.C153CC1.C5C(F)(F)F | [
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CO8.c18ccnc2nc(O)n9c12.c19nc6ccc1Cl.N16CCNC7C1.c17ccccc1 | [
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CCCCC2.N2CN1C.C1CC | [
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Cn1c(=O)n6c(=O)c2c1nc5n27.C6C4.c14ccccc1.N15CCCC(N)C1.C73.c13ccccc1Br | [
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Cc1csc(=O)n13.C3C4.N14CC5C2(CCC2)C1.c15ccccc1 | [
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CC=3C.C=3CC4.N456.[C@@H]5(C=O)C2.c12ccccc1.S6(=O)(=O)c1ccc(C)cc1 | [
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O=C4NN1CCCCCC1.c14nn3c2c1CCCC2.c13ccc(F)cc1 | [
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CC(C)C(CNN=C(O)O1C(C)C.C1(C)(C)C | [
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0,
0,
0,
0,
0,
0,
0
] |
Cc1cc(C)n3n1.c13ccc(C(O)=NS(=O)(=O)CC(C)C)cc1F | [
353.12094072,
0.375,
6,
1,
2,
8,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.C5(=O)C[C@@H]3N=C(O)C6.O67.C74.c14nc2ccccc2s1.c13ccccc1 | [
384.11437811999997,
0.25,
6,
1,
3,
7,
27,
8,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO4.c14ccc3cc1.C3C(O)=Nc1n[nH]cc1C#N | [
256.096025624,
0.15384615384615385,
6,
2,
2,
6,
19,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.c15ccc6cc1.C6C3.N13C(=O)CSC14.c14ccccc1 | [
313.113649848,
0.2777777777777778,
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0,
3,
4,
22,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO4.c14ccc3c(N)c1.C3(=O)C5.c15cc(F)cc(F)c1 | [
277.09143509600005,
0.13333333333333333,
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2,
2,
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20,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6.c16cccc5n1.n15ncc2c(O)nc7nc21.C78.C18CCCC1 | [
323.17461029200007,
0.4444444444444444,
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1,
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6,
24,
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0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
CCCCC/C(CCC)=N\O1.C1(C)(C)C | [
213.209264484,
0.9230769230769231,
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0,
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15,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC7.c17ccc4cc1.[C@@H]54C.N56.S6(=O)(=O)c1c(C)nc2sc(C)nn12 | [
364.10276788000004,
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3,
8,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCCCCC[C@H]3C.N32.c12ccccc14.C4C | [
233.21434986399998,
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1,
1,
1,
17,
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0,
0,
0,
0,
1,
0,
1,
0,
0,
0
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O=C57.O56.c16ccc([N+](=O)[O-])cc1.O73.[C@@H]13CO[C@H]2[C@H]1OC[C@H]29.[C@@H]9(CCC4C8C(=O)O.O8[N+](=O)[O-].O4[N+](=O)[O-] | [
531.0972669719998,
0.5789473684210527,
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1,
3,
18,
37,
13,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CO4.c14ccc(Cl)cc15.C5(CC(C)C)N=C(O)CC2.S23.c13n[nH]c(C)n1 | [
396.1386747200001,
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6,
2,
2,
8,
26,
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0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
OC1=C(c2c(Cl)ccc(Cl)c23CNc2ncccc21.O43.C45.c15ccccc1 | [
398.05888311200005,
0.09523809523809523,
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2,
4,
6,
27,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CCCCCCCC%13.c1%13ccc%10s1.c1%10sc9cc17.c19ccc(C=%11c2ccccc12.C=%11c1ccc%12c2ccccc12.c1%12cc8c%15s1.C8CCCCC.c1%15ccc%14s1.C%14CCCCCCC.C7CCCCC | [
1000.5142865600001,
0.42424242424242425,
0,
0,
8,
4,
70,
30,
0,
0,
0,
0,
4,
4,
8,
0,
0,
0
] |
NCCC3.O31.C1CCC4.O42.C2CCN[I-]I | [
456.98544755591,
1,
4,
3,
0,
6,
16,
13,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC7=O.N7%105.C%10%11.c1%11ccc4cc1.N94.C98=O.c18cc6nc(O)c1.C16CC1.C5(C)C | [
367.18959166,
0.38095238095238093,
6,
2,
3,
6,
27,
6,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
N#CC=4C(O)=NC3.C=4c1ccnc2ccccc12.c13ccc(O)cc1 | [
329.11642672,
0.05,
5,
2,
3,
5,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC8.N689.C6(=O)CC7.c17nc2cc(S5(=O)=O)ccc2n14.N15CCOCC1.C4C.C9(C)C(C)C | [
464.245726632,
0.6521739130434783,
8,
0,
3,
9,
32,
9,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
OC(CC4=Nc1ccc2c[nH]nc2c1.O43.c13ccccc1Br | [
359.02693878800005,
0.125,
5,
2,
3,
6,
22,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
O=S1(=O)CC2C(Br)C1.O32.C3C(F)(F)F | [
295.93296187600004,
1,
3,
0,
1,
8,
14,
2,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CO5.c15ccccc1N=C(O)C6.S64.c14nnc3n17.c13ccccc1.c17ccc(F)cc1F | [
452.111853256,
0.08695652173913043,
6,
1,
4,
9,
32,
7,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC4=O.N14CC=C(c2ccc3c(c2)N=C(O)CC(c2cccc(C#N)c2)=N3)CC1 | [
384.15862588000005,
0.21739130434782608,
6,
1,
4,
6,
29,
2,
0,
0,
2,
2,
2,
0,
2,
0,
0,
0
] |
CC(C)C4=O.N14CCC[C@H]5C1.C35.c13ccccn1 | [
246.173213324,
0.6,
3,
0,
2,
3,
18,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC4=O.N14C=Cc2ccccc2C1CC3=O.N13CCCC(C)C1C | [
326.199428072,
0.5,
4,
0,
3,
4,
24,
2,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC12CCCC3C1C2.C3(Cl)Cl | [
192.047255808,
1,
0,
0,
2,
2,
11,
1,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
CC4.O4C(O)=NC(CN=C(O)C3CC(C)C.c13c[nH]c2c(C)cccc12 | [
359.220891788,
0.5,
6,
3,
2,
6,
26,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.C4C6C3.N32.C12CC1.O67.c17cnn5c1.C5(C)C | [
253.179026976,
0.7692307692307693,
5,
1,
2,
5,
18,
8,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC3.O31.C1C4.O42.C2C(O)=NC(CC)C(=O)O | [
233.126322708,
0.8,
6,
2,
0,
6,
16,
9,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
O=C9CCC%25=O.N%25%16.c1%16ccc%13cc1.n1%13nc2c%24ccc%19c2n1.c1%24ccc%23cc1.N%23%14%10.c1%14ccccc1.c1%10ccccc1.c1%19ccc%20cc1.N%208%15.c18ccccc1.c1%15ccccc1.N9%22.c1%22ccc%21cc1.n1%21nc2c%12ccc7c2n1.c1%12ccc%27cc1.N%276%26.c16ccccc1.c1%26ccccc1.c17ccc%18cc1.N%18%11%17.c1%11ccccc1.c1%17ccccc1 | [
1474.605769608,
0.02,
14,
2,
18,
14,
114,
23,
0,
0,
0,
0,
16,
2,
18,
0,
0,
0
] |
CN4.[C@@H]42C.c12ccccc16.N563.C5C(F)(F)F.C13CC1 | [
272.150033268,
0.5714285714285714,
2,
1,
2,
5,
19,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC5=O.[C@H]15OC(=O)[C@H](C)[C@@H]3[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C.O43.C14O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]1O | [
483.28321727199994,
0.8,
9,
1,
2,
9,
34,
4,
0,
0,
2,
2,
0,
0,
0,
0,
1,
1
] |
O=C(O)C5.O56.c16ccc3c(I)c1.S73.C7C=4.C=4(c1ccccc1)c1cccc(Br)c1 | [
579.9204755360001,
0.08695652173913043,
3,
1,
3,
6,
29,
8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CC(C)CC2N=C(O)N3C.C34C.c14ccc(S(C)=O)cc1.c12ccccc1 | [
386.20279919999996,
0.4090909090909091,
4,
1,
2,
5,
27,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4.c14ccc(N/N=C2\C(=O)N(C3CSC3)c3ccccc32)cc1 | [
337.124883228,
0.2631578947368421,
4,
1,
4,
5,
24,
4,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
OCC4.N456.C53.C13CC1.C6[C@H]2O.c12ccccc1F | [
253.1478071,
0.5714285714285714,
3,
2,
2,
4,
18,
7,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
C[N+]([O-])=NCO3.[C@H]13O[C@@H]4[C@H](O)[C@@H](O)[C@@H]1O.C54.O56.[C@@H]16OC[C@@H](O)[C@@H](O)[C@@H]1O | [
384.13800958799993,
1,
13,
6,
2,
13,
26,
6,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC6(C)C.O56.C53=O.N13Cc2ccccc2C[C@H]14.C4(=O)N=C1N=c2ccccc2=[NH+]1 | [
391.1764670160901,
0.3181818181818182,
7,
1,
4,
7,
29,
1,
0,
0,
2,
2,
2,
0,
2,
0,
0,
0
] |
CC1CN4C(C)(C)CO1.C43=O.c13cc5ccc1F.C5(F)(F)F | [
319.119541664,
0.5333333333333333,
3,
0,
2,
7,
22,
1,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
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