input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO2.C2C4.N41.C1CN=C(O)[C@H]3C.O3C | [
204.1473925,
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CCCCCCCCCCCC%12.O%10%12.C%10%13=O.c1%13c%14c2cc9sc2c2sccc12.C%14CCCC.c19ccc(C2=C3C(=O)N8C(c4ccc%11s4)=C3C(=O)N27s1.C8C(CCCCCC)CCCCCCCC.C%11(C)(C)C.C7C(CCCCCC)CCCCCCCC | [
1274.7974442559998,
0.6794871794871795,
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88,
47,
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0,
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c1ccc%12cc1.c1%12csc%14n1.c1%14ccc%10cc1.c1%10ccc%13cc1.c1%13ccc%16c2c1N=S=N2.c1%16cccc2c%15cccc12.c1%15nc%11cs1.c1%11ccccc1 | [
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Cc1nn3c2ncnc6c12.c13cccc(F)c1.N46.C4C5.N5(C)C | [
314.165522828,
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23,
5,
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0,
1,
2,
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0,
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Cc1cc(=Nc2ccc(F)c(F)c2F)[nH]c4n1.N43.C13CCCC1 | [
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23,
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1,
0,
1,
1,
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1,
0,
1
] |
CC6(C)C.O56.C53=O.c13ccc7c([N+](=O)[O-])c1.O74.c14ccccc1C=O | [
343.105587264,
0.2222222222222222,
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25,
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2,
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CCCC5.C15CCC3CC1.C73=O.N784.C8CC6=O.O6C.C49.c19cccnc1 | [
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0.6666666666666666,
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26,
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1,
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1,
0,
1,
1,
1,
0,
1
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CC6CCC5=O.N15CCN3CC1.C3(=O)C4.c14ccccc1.c16ccccc1 | [
364.215078136,
0.391304347826087,
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27,
6,
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1
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CC6=O.c16ccc3s1.C3C5.N45.C4(=O)C(=O)N=c1cc(C)o[nH]1 | [
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Cc1ccc%11c(C)c1.N%11%14%15.c1%14cc%16cc%10c1.c1%16ccccc1.c1%10ccc(F)cc1.c1%15ccc2ccc3c9ccc4ccc1c2c43.N97%12.c17cc%13cc8c1.c1%13ccccc1.c18ccc(F)cc1.c1%12ccc(C)cc1C | [
932.39420604,
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72,
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12,
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CC(C)CC(N=C(O)CN=C(O)C(CC(C)C)N=C(O)C1CCCN13C(O)=NC(C5C(O)=NC(C)C(O)=NC(CCC4C(=N)O.c13ccc([N+](=O)[O-])cc1[N+](=O)[O-].c15c[nH]c2ccccc12.N4C(=N)N | [
976.4878988679998,
0.5111111111111111,
25,
13,
4,
25,
70,
26,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO4.c14cccc(C(O)=NC3c1O.C13(C)CC1 | [
235.120843404,
0.46153846153846156,
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2,
2,
4,
17,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC7.O57.C56=O.c16c(N)sc9c14.C89.N832.C3C.C2(C)(C)C.c14ccccc1 | [
360.187149136,
0.45,
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2,
2,
5,
25,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1oc(S2(=O)=O)cc1C(O)=NC1CCC4CC1.N2(C)C.C34.N3(C)C | [
371.187877408,
0.7058823529411765,
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1,
2,
8,
25,
6,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
Cc1cccc2nc(S)n5c12.c15cccc2cccnc12 | [
291.083018416,
0.058823529411764705,
3,
0,
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4,
21,
1,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
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CC1=C(C(O)=NCC(C)C)C=6C3(O)N14.C=6C5=O.c15ccccc1.c13ccccc1.C4C(C)C | [
446.256942948,
0.35714285714285715,
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5,
33,
8,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CN43.C4CN=C(O)N1CCC5CC1.C5N=C(O)c1cnn(C)c1.c13ccccc1 | [
398.2430242,
0.47619047619047616,
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2,
3,
8,
29,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O46.c16n[nH]c3c12.O53.C5C.c12ccccc1 | [
232.121177752,
0.3076923076923077,
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1,
2,
4,
17,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC5.N567.C6C#N.C74.c14coc3n1.c13cccs1 | [
261.0935831,
0.38461538461538464,
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0,
2,
5,
18,
6,
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0,
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0,
2,
2,
0,
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] |
CO5.C54=O.C14CCN(C(O)=Nc2ccccc23CC1.C63.N67C.C17CCCCC1 | [
387.252191916,
0.6363636363636364,
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6,
28,
5,
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1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC[C@H](C)C4=O.N14CCN3CC1.S3(=O)(=O)c1c(C)oc(C)c15.C5(=O)O | [
372.1355074879999,
0.625,
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25,
5,
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0,
1,
1,
0,
1,
1,
0,
1,
1
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Cc1ccc3cc1.[C@H]43C[N+](=O)[O-].[C@H]14CCCCCC1=O | [
275.152143532,
0.5625,
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20,
4,
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1,
0,
1,
1,
0,
1,
1,
0,
1
] |
N#Cc1nc(N=C(O)c2cn4nn2)[nH]c1C#N.c14cccc(Cl)c1F | [
356.03371271200007,
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25,
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0,
1,
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Cc1ccc2cc4c(O)nc2c1.C4CN=C(O)c1ccccc1C | [
320.15247788,
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24,
4,
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0,
0,
0,
2,
1,
3,
0,
0,
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O=C45.O43.C3C(O)=Nc1cccc(Cl)c1.C15COc2ccccc2O1 | [
347.056050228,
0.17647058823529413,
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24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
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Cc1cc(F)c2cc1Cl.C2(=O)C(C)Cl | [
234.001448488,
0.3,
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1,
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14,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
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C=N/C(=N\O4c1ccc6c2c1.C43.C13C=CCN1C(=N)NO.O56.C5CCCCCCC.C2(F)(F)F | [
483.245724544,
0.5217391304347826,
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34,
12,
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1,
1,
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C=CC4.N42C(O)=N[C@H]3C.C2C5.c15ccccc1.c13cn(C)nc1C | [
326.210661452,
0.3684210526315789,
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0
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Cl.FC3(F)F.C13CCN4CC1.c14ccc5cc1Cl.C5Cl | [
347.02221718,
0.5384615384615384,
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1,
1,
1,
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1,
0,
1,
1
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CO6.c16ccc(N=C(O)[C@@H]5C)cc13.O57.c17ccccc14.O4C.O3C | [
331.141972772,
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0
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CC(O)=Nc1ccc(S3(=O)=O)cc1.N53.C56=O.c16cccn14.C14CC1 | [
347.093977024,
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1,
1,
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1,
0,
1
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OC2=N3.c13cc(Br)c(F)cc1F.c12cc(S)ccc1Br | [
420.8583154840001,
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20,
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0,
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CN43.C4[C@@H]5Cl.c15ccc2c(c1)ncn2C.c13ccc(O)cc1 | [
315.11383987599993,
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Cc1c9cccc16.N79.C75=O.c15nc2c(n1C)CCN8C2.C84.C14CCOCC1.c16cccc(N=[N+]=[N-])c1Cl | [
519.2149508800001,
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2,
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0,
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1
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CC2C.O32.C3(=O)C=4.C1=4CCSCC1 | [
200.087100752,
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1,
1
] |
Cc1cc4ccc17.N64.C68=O.N18CCC5C1.O95.C9CC%10.c1%10ccccc1.N7(C)C | [
381.24162723200004,
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C=C1c2ccccc2C(=O)N15.C5CC(O)=NC13CCC(C)CC1.C43=O.O4C | [
370.189257312,
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27,
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1,
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1,
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1
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CO%17.[C@H]1%17C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]%23CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C.[C@@H]%23(C)C%10.[C@@H]1%10CC[C@@H]9[C@H]%15C1.O79.C7CCC%18.c1%18cn%11nn1.C%11C%24.O%24%14.C%14C%22.O%22%12.C%12C8.O8%19.C%19C6.O6%13.C%13C%21.O%21%26.C%26C%25.O%25%16.C%16CC(O)=NCCCC%20.n1%20ncc2c(N)ncnc21.O%15C | [
1546.9149864319998,
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4,
0,
3,
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1,
2,
3
] |
O=C5C7.N67.C64=O.c14cccs1.O5C3.n13nnc2ccccc2c1=O | [
344.05792586399997,
0.13333333333333333,
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0,
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CC8=O.O86.C6%12.C1%12OC9C%13C17.O39.C3CC%10.N%104C.C4CC2.N2(C)C.O%11%13.C%11(C)=O.O57.C5(C)=O | [
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1,
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1
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CC=3.C=3C5.n15ccc2cc4ccc21.O4C | [
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0,
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0,
1,
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0,
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Cc1cccc5c1.C75=O.N17CCC8C1.c18nc6no1.C16CCCC1 | [
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1,
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1,
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] |
CO5.C53=O.c13cccn19.C19CCN7CC1.C7(=O)C8.O84.c14ccc6cc1.C6(F)(F)F | [
410.145341812,
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1,
1,
1,
1,
2,
0,
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1
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CO4.C4(=O)/C=C/S3.c13ccc2c(c1)CCC2 | [
234.071450688,
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16,
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0,
1,
1,
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1,
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N#Cc1cccc(S4(=O)=O)c1.N14C[C@@H](O)C[C@@H]13.c13cccc(F)c1 | [
346.07874156,
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1,
1,
2,
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0,
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1
] |
CO5.C5CC8.N84C(O)=Nc1cccc6c1.C4C7.O7C.C36.N13CCC[C@H]1C(=[NH2+])O | [
393.24963195609,
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28,
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0,
1,
1,
1,
0,
1,
0,
1,
1
] |
OC(CC3=NNC(O)=NC2.c13ccccc1.c12ccc(F)cc1Br | [
393.048817104,
0.17647058823529413,
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24,
6,
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0,
0,
0,
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CC4.O64.C67=O.c17cc2c(c5n1)C(CCO)N(C(O)=NC(C)C)C2.c15cccc(Br)c1 | [
475.110668412,
0.4090909090909091,
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8,
30,
6,
0,
0,
1,
1,
1,
1,
2,
0,
0,
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] |
Fc1cccc2ncn5c12.C54.C14CC1 | [
190.090626572,
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14,
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1,
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1
] |
CO5.c15ccc(Cl)cc13.c13nc4n[nH]1.S64.[C@@H]6(C)C(O)=N[C@H]7C.c17ccccc1 | [
416.1073745920001,
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28,
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0,
0,
0,
0,
2,
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] |
CC7.N578.C8C.C5(=O)C1=C(C)N4C(=O)C3C1.C46.c16ccccc1.C3C(O)=NC1CCCC1 | [
425.26784198,
0.56,
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1,
3,
6,
31,
8,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CC1=[C-]C(C)C(C)=C1C.CC4.[C-]14C=CC=5C=C1.C1=5C=Cc2ccccc21.C[Si]C.Cl.Cl.[Zr+2] | [
560.101037442,
0.32142857142857145,
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0,
4,
4,
32,
1,
2,
3,
0,
3,
1,
0,
1,
0,
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Cc1c(Cl)c2c(Cl)c(C)c1-c1c6sc3ncnc(c13)O[C@@H]5Cc1cc(ccc19OC[C@@H]4O2.c16ccc(F)cc1.C5(=O)O.O79.C78.c18ccnc%11n1.C%11(CO)CO.C%104.N1%10CCN(C)CC1 | [
918.23806698,
0.35555555555555557,
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3,
9,
18,
63,
10,
0,
0,
3,
3,
3,
3,
6,
0,
1,
1
] |
O=C56.c15ccco1.[C@@H]16C(=O)c2ccccc2O[C@H]13.c13cc(Br)c7o1.S74.c14ccc(Cl)cc1 | [
527.9433843280001,
0.08333333333333333,
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0,
5,
8,
32,
5,
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0,
1,
1,
2,
2,
4,
0,
0,
0
] |
CN=C(N5N7.C5C6.N16CCS(=O)(=O)CC1.C73.C143CCCCC1.N14CCCCC1.I | [
541.19474452,
0.95,
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3,
9,
29,
6,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
CO3.c13cccc(C=4c1.C=4C(O)=NCC(O)C5.O56.c16ccccc1C | [
341.162708216,
0.25,
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2,
2,
5,
25,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc(Br)cc2cc5oc12.C5(O)=NN4.c14ncccc1Cl | [
378.972316372,
0.06666666666666667,
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2,
3,
7,
22,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.c17ccc(N=Nc2c(S(=O)(=O)O)cc3cc8ccc3c2O)cc1S(=O)(=O)O.N68.c16nc(=N)[nH]c(=Nc2ccccc2)[nH]1 | [
638.1002016640003,
0.038461538461538464,
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7,
5,
18,
44,
8,
0,
0,
0,
0,
4,
1,
5,
0,
0,
0
] |
Cc1c3noc12.N3S(=O)(=O)N(C)C.c12ccccc1F | [
299.073990528,
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