input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cc1cccc3c1.C3CN=C(O)[C@H]5C(C)C.N45.C46=O.c16ccc(Cl)cc1 | [
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0,
0,
0,
0,
2,
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0
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CCC(C)C2.c12c(F)cccc1Cl | [
200.076806348,
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13,
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0,
0,
0,
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CC5.c15nc7no1.c17csc(S6(=O)=O)c1.N16CCCC(C(O)=NC2CCCCC2)C1 | [
452.155197376,
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CC6.O46.C4(=O)[C@H]3[C@H](CC)C5=O.N32.S2(=O)(=O)c1ccc([N+](=O)[O-])cc1.O5P(=O)([O-])[O-].[Na+].[Na+] | [
498.008605554,
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CN7C.C7C=6.C=6C8=O.N18CC[C@@H](N=c2[nH][nH]c3nccc%10c23)C1.O%10%11.c1%11ccn9c(=O)c1.C9%12.c1%12ccccc1 | [
513.248837852,
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1
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CC6=O.c16ccc3cc1.C43=O.O45.c15ccc(C#N)cc1C | [
279.08954327600003,
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CC4=O.N14CCCCC12.C2CS6(=O)=O.N56.C5(C)C3.n13cncn1 | [
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CC3.n13c6nnc14.S56.C5C(O)=Nc1ccccc1C.c14ccc([N+](=O)[O-])cc1 | [
397.120860468,
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CC4.C14OC(=O)C(C)C9C(C)C%10C2(C)CC(C)C3(OC1(C)C=C3C)O2.O89.C18CC6(C)C(O)C(C)O1.O6C.C7%10.C17OC(C)CC5C1O.N5(C)C | [
695.46084728,
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4
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C[NH+]4C.C4C/[N+]([O-])=C(\c1ccccc1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 | [
327.24309003209004,
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C[C@@H]1CCCN5C1.C54.c14csc(N=C(O)c2cccnc2)n1 | [
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O=C57.N56.C64.c14ccn2ccnc2c1.c17ccn3n1.c13ccc(F)cc1F | [
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C[C@]12C[C@H]5[C@@H]3c4ccc(O)cc4CC[C@H]3[C@]13CC[C@]2(O)CC3.c15ccc8cc1.O78.C7CCCC9.S96.C6CCC(F)(F)C(F)(F)F | [
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0,
4,
2,
0,
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3,
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3
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CO6.c16cc(C=NNC5=O)cc8c19.c15ccn4n1.C47.c17ccc(Br)cc1.O8C.O9C | [
472.074617252,
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30,
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0,
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CC%11=O.O%11%13.[C@H]%13(C)C%14=O.O%148.[C@H]8(C)C%15=O.O%15%16.[C@H]%16(C)C9=O.O94.[C@H]4(C)C7=O.O73.[C@H]3(C)C%12=O.O%125.[C@H]5(C)C6=O.N16CCN%10C1=Nc1ccc2nccnc2c1Br.C%10(C)=O | [
807.159862996,
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1,
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[N-]=[N+]=Nc1c5c6cc2c1Cc1ccccc1-2.c16ccc2ccccc2c1.c15ccccc1 | [
409.15789760800004,
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Cc1nc[nH]c12.C62.N467.C7C3.N3(C)C.C4(=O)CC5.c15ccc(F)cc1F | [
350.191817828,
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CC(O)=N5.c15ccc(Cl)c4c1.N4=C(O)CCS6(=O)=O.c16ccc2c(c1)CCC2 | [
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O=C1OCCN13.c13ccc4cc1.N4C(O)=Nc1ccccc1Cl | [
331.072368988,
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O=C53.c13ccccc1.N15CCCN7CC1.C76=O.c16ccc4nc1.O84.C8C(F)F | [
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CO4.[C@H]14CCCN3C1.c13nsnc1Cl | [
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OC(=NC1CCCCC1)c1cccc2c1N[C@H]3[C@@H]1CC=C[C@@H]21.c13cc(Br)ccc1O | [
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O=C4CCl.c14ccc6c(S(=O)(=O)O)c1.C6C3.c13ccc5cc1S(=O)(=O)O.C5(=O)CCl | [
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CC.CC7.O78.c18ccc5cc16.c15cc2nc9[nH]c2c(C#N)n1.C9[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C6(F)(F)F.CCl | [
687.22618716209,
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CCCCCCCCC=1.C=1CCCCCCCC2=O.O2OS(=O)(=O)O | [
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CO8.c18ccc4cc1.c14csc(N=C(O)C7n1.O67.C6(=O)[C@@H](CC5N=C(O)c1ccccc1.S5C | [
499.1235629000001,
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CO5.c15cccc6c1O.C76.N78.C83.C143CCC1.S4C | [
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CC4C6.N68.S8(=O)(=O)c1ccc7cc1.C97.C19CCC2N=C(O)CC5C2C1.C5(F)(F)F.c14ccccc1 | [
508.200748512,
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Cc1cc3n(C)n1.N43.S4(=O)(=O)c1ccccc1C#[NH+] | [
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CCC4.N42.C125CCCCC13.C5N.C3C | [
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C#Cc1cccc(S(=C)N3c1.C3CC.C=C(C=4c1ccccc12.C=4(C)C.N2C.CPC1=C(C)CCN=C1 | [
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CO4.C43=O.c13ccc6o1.N56.S5(=O)(=O)c1ccc(C#N)cc1 | [
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O=C43.c13ccc2c(c1)OCO2.N14CCCc2ccc([N+](=O)[O-])cc21 | [
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c1ccc2c(c1)-c1cccc3cccc(c13)N26.c16c2ccccc2c5c2ccccc12.N15c2ccccc2-c2cccc3cccc1c23 | [
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CO6.C69=O.c19ccc4cc1.N14C(=O)C(=O)C=5C17.C=5(O)c1ccccc1.c17ccc8c(O)c1.O8C | [
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Cc1cc3c(C)n15.[C@@H]3(N)C4.N14CCCCC1.C15CC1 | [
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[CH+]=C1[CH-]C=C2C=C1O.C2 | [
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CO4.C4CCN=C(N2N5.C23.c13nnc(C)n1C.C5(C)CCC(C)C.I | [
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CN4C.C4C3.[C@H]13CCN7C1.C57=O.O58.C86.c16ccccc1 | [
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CC6.O64.c14ccccc1N=C(O)C7.S75.c15nc2ccc(N=C(O)c3ccccc3Br)cc2s1 | [
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N#Cc1c5cc%10nc14.c15ccoc1.c1%10ccc[nH]1.O84.C86.c16ccc3cc1.C73=O.O79.C9C(N)(CO)CO | [
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CC=3C.C=3CCC=5C.C=5CCC=6C.C=6CC(CC=2(P(=O)(O)O)P(=O)(O)O.C=2(C)CCC=1.C=1(C)CCC=4.C=4(C)C | [
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CN4.c14nc[nH]c(=NC3c1Br.c13cc(C)on1 | [
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CO6.c16ccccc1%10.c1%10nnc7n19.S87.C8CC5.c15nc2ccccc2o1.C9C4.c14ccccc1 | [
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CCN=c1cc(C)[nH]cc12.C32=O.N34C.C4(C)C5.S5C | [
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C4.c14c5ccc2c1-c1cc3ccccc3n1CC2.[N+]5(=O)O | [
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O=S(=O)(/N=C(\C=3c1ccccc1)c1cccc2cccnc12.C=3c1ccc(F)cc1 | [
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O=C4C1=CN2CCS(=O)(=O)N=C2C=C1.O43.C3C(O)=NC(O)=Nc1ccc2c(c1)OCCO2 | [
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CC(C)C(=O)C4C3.N32.C12CCCCC1.c14ccc(Cl)cc1 | [
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Cc1cccn2c(=O)c9cnc12.C79=O.O78.C85C.c15nc2ccccc2n16.C6(F)F | [
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CO4.C4(=O)CC7.N673.C32.c12ccccc1.C6(=O)C5.c15c(C)noc1C | [
330.157957184,
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CCCC6.N67C.[C@H]73C5=O.[NH2+]54.c14ccc(F)cc1.c13ccccc1 | [
315.18671802809,
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CC4CS(C)(=O)=O.N425.C23.c13csc(Br)c1.C15CC1 | [
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Cc1cccc2c1N=C(O)C4.C2(C)C.O34.C3(=O)C5.n15cnnn1 | [
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] |
CC12N=C(O)N(C1=O)c1c4cncc12.c14ccccc1 | [
265.085126592,
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] |
CC2.C12CCCCN13.c13cc(Br)ccc14.C4C(C)N | [
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C4.c14c(Br)oc2c1C(=O)C(O)c1c-2ccc2c3cccc12.C3 | [
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CO4.c14ccc5cc1F.C65.N76.C7(=O)C8=O.N8%10.c1%10ccccc13.O93.C19CCCC1 | [
386.164185436,
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] |
CC8O.c18cc(F)c5cc16.N75.c17ncc(F)c(=NC2CC3CCCN3C(C)(C)C2)[nH]1.n16nnn(C)c1=O | [
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1,
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Cc1nc3cc(O)n1.N43.C145CCCC1.C5(=O)O | [
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1
] |
CCCC8.O8P(=O)(O%11O7.C%11CCC5.c15ccc(F)c%13c1.O%13P(=O)(O%12O6.C%12CCC.C6CCC.c17ccc3c(F)c1.C3CCC4.O4P(=O)(O9O%10.C9CCC.c1%10ccc(Cl)cc1Cl | [
958.272099082,
0.5714285714285714,
12,
0,
3,
19,
61,
34,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
O=c1c2cc4ccc2nnn1O5.c14ccc6cc1.O6C(F)(F)F.C57.c17cccnc1 | [
414.0939749360001,
0.1,
7,
0,
4,
10,
30,
5,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CN58.c18ccc4cc1.N4C(S)=Nc1ccccc1.c15ccnc7n1.N73.c13cccc6c1.C6S(C)(=O)=O | [
518.155866072,
0.11538461538461539,
8,
2,
4,
10,
36,
8,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
C[C@H]43.c13nnc5o1.c15cccs1.n14c[nH+]c2c1c(=O)n(C)c(=O)n2C | [
359.09208576009,
0.26666666666666666,
9,
1,
4,
10,
25,
3,
0,
0,
0,
0,
0,
4,
4,
0,
0,
0
] |
O=C(O)C6.N689.C87.C17CC1.C19CC5C1.N54.C14CCc2ccccc2C1 | [
328.215078136,
0.65,
4,
2,
4,
4,
24,
7,
0,
3,
0,
3,
1,
0,
1,
2,
0,
2
] |
OC(=Nc1nc2c(s1)CCCCC2)c1cnn3c14.c13ccc(F)cc1.C4(F)(F)F | [
424.098095012,
0.3157894736842105,
5,
1,
4,
10,
29,
3,
0,
1,
0,
1,
1,
2,
3,
0,
0,
0
] |
CC7.N783.C8C.C13CCN(C(O)=NCCC4C1.N54.C56=O.c16ccc(F)cc1 | [
364.227454388,
0.5789473684210527,
6,
2,
2,
7,
26,
8,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
c1ccc5cc1.[Si]154OCC2CCCCC2CO1.c14ccccc1 | [
324.154556538,
0.4,
2,
0,
4,
3,
23,
2,
0,
1,
1,
2,
2,
0,
2,
1,
1,
2
] |
O=C3NN=C(O)C1CC2CCCCC2N14.C45=O.c15cccc(Cl)c1.c13cc(Br)c[nH]1 | [
492.056380344,
0.38095238095238093,
7,
3,
4,
9,
30,
4,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CCCC(C2(CCl)CCl.c12cn(C)nn1 | [
249.07995290399998,
0.8,
3,
0,
1,
5,
15,
6,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO9.c19cc%10nc6n1.O%10C.[C@@H]16CCCC[C@@H]14.C74=O.N17CCN5CC1.C58%11.c18ccccc1.c1%11ccccc1 | [
500.278741012,
0.43333333333333335,
7,
0,
5,
7,
37,
7,
0,
1,
1,
2,
2,
1,
3,
1,
1,
2
] |
CCC=2.C=2CC=1.C=1CC=3.C=3CCCCCCC(CC)C(=O)[O-] | [
305.24860387591,
0.65,
2,
0,
0,
2,
22,
14,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1ccccc13.[C@@H]13[C@@H](C(O)=NC2(C)CCCCCC2)OCC(=O)N1C | [
358.22564281999996,
0.6190476190476191,
5,
1,
3,
5,
26,
3,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CN1CCCN4CC1.c14ccc(N=C(O)c2cc(C(=N)O)c[nH]2)cc1 | [
341.18517497600004,
0.3333333333333333,
7,
4,
3,
7,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.N536.C3C.S6(=O)(=O)c1ccc(C)c(C(O)=NC[C@H]4C)c1.c14ccccc1 | [
388.182063756,
0.38095238095238093,
5,
1,
2,
6,
27,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C=C(C)C4=O.N456.C53.c13ccc(C)o1.[C@H]62C(O)=NCCCC.c12ccc(Cl)cc1 | [
402.17102040400005,
0.36363636363636365,
5,
1,
2,
6,
28,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.C4(=O)C=5P(c1ccccc1)c1ccccc1.C=5(C3=O)P(C1CCCCC1)C1CCCCC1.O3C.ClCCl.[Cl-].[Cl-].[Pt+2] | [
873.08038484,
0.4838709677419355,
4,
0,
4,
11,
42,
8,
0,
2,
0,
2,
2,
0,
2,
2,
0,
2
] |
ClC4.c14ccc(Cl)cc13.O32.c12cc(Cl)ccc1Cl | [
319.93292559599996,
0.07692307692307693,
1,
0,
2,
5,
18,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=CC=2Br.C=2C1CCCCC1 | [
216.014977136,
0.6666666666666666,
1,
0,
1,
2,
11,
2,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC6C.N64.C47.c17ncc5o1.c15nn(C)c2ccccc12 | [
270.148061196,
0.3333333333333333,
5,
1,
3,
5,
20,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC(C)(C)CC=1C(=O)[O-].C=1C(=O)[O-].[K+].[K+] | [
262.000972224,
0.5555555555555556,
4,
0,
0,
6,
15,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC%11(C)C.O%11C(O)=NC1CN%12CC1%10.c1%12ncc%13cn1.C8%13=O.N859.C15CC1.C19CCN6CC1.c16nc7no1.C7(C)(F)F.c1%10cc(F)ccc1F | [
674.2952145760001,
0.5625,
12,
1,
6,
16,
48,
8,
0,
1,
2,
3,
1,
2,
3,
1,
2,
3
] |
OC(=NC3C24.C13(O)CCSC1.C12CC1.C14CC1 | [
255.129299912,
0.9230769230769231,
3,
2,
3,
4,
17,
5,
0,
2,
1,
3,
0,
0,
0,
2,
1,
3
] |
OC3=NC1CC1.[C@@H]13Cc2ccccc2N2CCC[C@H]12 | [
256.15756326,
0.5625,
3,
1,
4,
3,
19,
2,
0,
1,
2,
3,
1,
0,
1,
1,
1,
2
] |
Cc1ccc(C)c3c1.S43.C4C(=O)N=c1nc(C)[nH]o1 | [
277.08849772,
0.3076923076923077,
5,
1,
2,
6,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14cccc5c1.[C@@H]5(C)N=C(S)N3.c13ccccc1 | [
286.113984196,
0.1875,
3,
1,
2,
4,
20,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC1CC5=CCN1.c15cn6c2ccc(F)cc12.S6(=O)(=O)c1csc2ccccc12 | [
426.087198068,
0.18181818181818182,
4,
1,
5,
7,
29,
3,
0,
0,
1,
1,
2,
2,
4,
0,
0,
0
] |
N=C(O)c1cc2ccc1O.O42.C4C5.N53.C3C(O)CCl | [
288.087684704,
0.4166666666666667,
6,
5,
1,
7,
19,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Br.N=c1ccccn13.C3S(=O)(=O)c1ccc2cc1Br.C2(F)(F)F | [
473.886007452,
0.15384615384615385,
4,
1,
2,
10,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.N13CCCC12.C42.N4(C)C(=NC)N5.C5CCN=C(O)c1occc1C | [
363.263425296,
0.6842105263157895,
7,
2,
2,
7,
26,
8,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CN52.C5C3.O34.c14ccc(Cl)cc1.C2CC(F)(F)F | [
281.07942644,
0.5,
2,
0,
1,
6,
18,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C=C(C=5OC.C=5c1cccc(F)c14.N4C(=C)C1CCN3CC1.c13ccc(F)c(C)c1 | [
410.21696995599996,
0.28,
3,
1,
3,
5,
30,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C=CC7.O57.C5(=O)C=6C#N.C=6c1ccc4c3c1.O84.c18nc(Cl)ncc1F.O3C | [
389.057861796,
0.1111111111111111,
7,
0,
2,
9,
27,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
FC3(F)F.c13cnc2cccnn12 | [
187.035731788,
0.14285714285714285,
3,
0,
2,
6,
13,
0,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5.n15c(S)nc2cc8ccc2c1=O.C68=O.O67.[C@@H]74C(F)(F)F.C14CC1 | [
372.075548,
0.4375,
5,
0,
3,
9,
25,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC(C)CC4O.c14nc3nn15.C3C(=N)O.c15ccc2c(c1)OCO2 | [
332.14845511999994,
0.4375,
8,
3,
3,
8,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CCC3C(=N)O.N32.C2(C)C4C.C14CCCCC1 | [
240.220163516,
0.9285714285714286,
3,
3,
1,
3,
17,
6,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
Cc1nc3sc1N=C(O)C1CCC(O)=N1.c13ccccc1 | [
301.08849772,
0.26666666666666666,
5,
2,
3,
6,
21,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
O=C53.c13cncc4c1.N14CCOCC1.N578.C76.C16CCCCC1.c18ccccn1 | [
380.221226136,
0.5,
6,
0,
4,
6,
28,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Cc1cc5on1.C65.N68.C87.c17cn9nc14.C9%10.c1%10ccccc1.C4(C)(C)C | [
338.210661452,
0.4,
5,
1,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
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