input
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3.57k
| mc_labels
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CC4C(O)=NC3.c13nncn15.C5(C)C.c14cn(C)c2ccccc12 | [
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O=C5C3.N13CCC(N=C(O)C2CCCCC2)C1.N15CCN4CC1.C14CCC1 | [
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O=S4(=O)C3.c13ccc(Cl)c(Cl)c1.N42.c12ccccc1 | [
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Cc1cccc4c1.C4N=C(O)CS(=O)(=O)c1nncn13.c13ccccc1C | [
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Cc1cc(C)c(S5(=O)=O)c(C)c1.N35.C3CC6=O.N16CCC[C@H]4C1.[C@H]4(C)N | [
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CCCCC8.O83.c13ccc5cc1.c15ccc4cc1.C4(=O)CCC=6.C=6C=9C(=O)O.C=9C7=O.O7C | [
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CCCC7.O73.c13ccc5cc1.C65=O.N64.C4C8.c18cccc(C(O)=NC)c1 | [
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CO6.C64.C145Oc2ccc(C#N)cc2C(N3C1O.C75.O7C.c13ncccn1 | [
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CCC(=NO6c1cc(Cl)ccc13.C67.c17ccc4cc1.C54=O.O5C.N23.S2(=O)(=O)C(F)(F)F | [
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CC4.n14c(NN=C(C)c2ccc5c3ccccc23)nc2ccccc2c1=O.O5C | [
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CC%10.C12%10CC[C@H]3CN8[C@H](C(O)=N[C@@H]17[C@H]32.C8(=O)[C@@H](N=C(O)[C@@H](N=C(O)c1cnccn1)[C@H]5C)C(C)(C)C.O5C.C7(=O)C9=O.N96.C16CC1 | [
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CCC5.c15cc6cc(C(O)=N[C@H](C)C7c1.N17CCN4CC1.c14ncccn1.c16ccc(F)cc1 | [
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O=C74.c14ccc(Cl)cc1.N17CCC[C@@H]16.c16nc2cc5ccc2o1.c15cccnc1 | [
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CC4.O42.c12ccc3c(C)n1.C3(N)CC | [
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CO7.c17ccc5cc1F.C5C3.N63.C64=O.c14c(O)nnc(C)c1C | [
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C=C(C)C(O)C=5.C=5(C=4OC.C=4(CC)C1=CC=C2c3ncnc(N)c3SC2C1 | [
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Cc1ccc4cc1F.C4S5(=O)=O.N15CCC3CC1.C3O | [
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C1CC[C]3C1.N13CCSCC1 | [
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CC3=O.c13cc(C)c2c(c1)CCCCO2 | [
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CC4C.O43.c13cc2c(c(F)c1F)S(=O)(=O)c1ccccc1O2 | [
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Cc1ccccc15.n15c(=O)c2oc3ccccc3c2n4c1=O.C4C6=O.N16CCCC1 | [
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C=CC3.c13nc4c5[nH]1.C48.c18ccccc1.C75.O67.C6(=O)C(=C)C | [
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CC5C.N15CCN3C[C@@H]14.C3C#Cc1ccccc1.C4CO | [
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CN67.C7C#N.C64=O.c14oc2ccccc2c15.C35.S38.c18ccccc1F | [
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CC7.O73.c13ccccc1C=8.C=8C(O)=Nc1cccc4c1.N54.C56=O.c16ccncc1 | [
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Cc1nc2ccccc2n13.C3CCN=C(O)N5C.[C@H]54C.c14cccnc1 | [
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CO4.c14cc3cc(Br)c1.N23.S2(=O)(=O)CCN | [
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CC5=O.c15ccc6cc1.C76=O.N784.C89.c19cccnc1.c14nc2ccc(F)cc2s1 | [
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Cc1cc4c2cnn5c2n1.C64=O.N16CCN3CC1.S3(C)(=O)=O.C5(C)C | [
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CC5.c15nn(C)c4c1N.C64=O.N63.c13c(F)cc(F)cc1F | [
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CC3.O53.C5(=O)C1=C(C)O[C@H]2[C@@H]1Nc1ccccc1N24.C4C | [
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CCC6.N673.C7CC.C34.c14nn5c8c1C.c15ccc(Cl)cc1Cl.c18ccc(Cl)cc1 | [
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O=S(=O)(O)S2.C2C3.N31.C1C(F)(F)C(F)(F)C(F)(F)F | [
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Cc1cccc(N=C(O)C=4N5c1.C=4c1ccco1.C53=O.c13ccc(Cl)cc1 | [
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CC(O)CC(C)CN=C(O)N3.C32C.C12CCOCC1 | [
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[C-]#[N+]3.c13ccc2cc1C.C2C(=O)O | [
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O=C1C(C(O)=NC5CCN14.C15(C2CC2)CC1.c14cccc(Br)c1 | [
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O=C6C4.c14cccc(Br)c1.N16CCC5CC1.c15nc2ccccc2o1 | [
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OC(=NC3N4.c13nnc2n1CCC2.c14cccc(F)c1 | [
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CCC4.c14cccc5c1.C65.N16CCC3CC1.C3(=O)O | [
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Cc1ccccc16.C56.n15cc4nn1.C74=O.N17CCN8CC1.C18CCCC1 | [
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O=C75.c15ccccc1.N17CCN8CC1.C84=O.c14csc6n1.C16CC1 | [
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CO6.C6(=O)C5.c15ccc3cc1.O73.C74.c14cnc(Cl)s1 | [
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CC(C)[SiH](O4O[Si](C(C)C)(C(C)C)C(C)C.c14cccc2cc3ccccc3cc12 | [
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8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
O=S(=O)(O)C32.c13ccccc1.c12ccc(Cl)cc1 | [
282.01174289200003,
0.07692307692307693,
3,
1,
2,
5,
18,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1nn(C)c(C)c1%10.C4%10.N84.C85=O.c15ccn7n1.C7O9.c19ccc6cc1.c16ccccc1 | [
415.20082504000004,
0.20833333333333334,
7,
1,
4,
7,
31,
7,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
C4.[C@@H]14Cc2ncc5cc2C[C@@H]13.C5=O.C3 | [
189.1153641,
0.5,
2,
0,
2,
2,
14,
1,
0,
1,
0,
1,
0,
1,
1,
0,
0,
0
] |
N#CC=3C(O)=NC1CCCCC1.C=3([O-])[C@@H]1CCCN4C1.c14ncccn1 | [
354.19354858791,
0.5789473684210527,
7,
1,
3,
7,
26,
4,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CO2.c12ccc(C)cc14.N534.C3C(C)C(=O)O.C5(=O)C(C)(C)C | [
307.17835828,
0.5294117647058824,
5,
1,
1,
5,
22,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC6(C)C.c16cc(Cl)ccc18.O78.C7CC4.[NH2+]45.C5C[NH3+] | [
286.18009400418003,
0.6,
3,
5,
1,
4,
19,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC=5[C@H]1O[C@@H]7[C@@](C)(O)[C@@H]1O.C=5C6.O63.c13cccc(Cl)c1.O74.c14ccc(N=[N+]=[N-])cc1O | [
447.119713104,
0.3333333333333333,
9,
3,
3,
10,
31,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO5.c15cc(Br)c(N=C(O)N2C(C)CC3CCCCC32)cc14.O4C | [
396.10485476,
0.6111111111111112,
5,
1,
3,
6,
24,
3,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC3C(O)=NCCCC(O)=NC(CCCCN)C(=O)O.N53.C54=O.c14ccc2ccccc2n1 | [
457.23251909199996,
0.43478260869565216,
10,
6,
2,
10,
33,
13,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN2C.C2C5.O56.C6C3.N34.C47.C17CCCNC1 | [
229.21541248399998,
1,
4,
2,
1,
4,
16,
8,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC1(C)CCN2CCC(C)(C)c3c4c(cc1c32)C=C(c1ccc5s1)C(=O)C4.c15ccc(C=6s1.C=6(C#N)C(=O)O | [
554.16978482,
0.34375,
5,
1,
6,
7,
39,
4,
0,
1,
2,
3,
1,
2,
3,
0,
0,
0
] |
Bc1c(B)c(B)c2c(B)c3c4c6c5cc3cc2c1B.C4.C6.C5 | [
280.21085267200004,
0.17647058823529413,
0,
0,
3,
5,
22,
0,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CCC5.O53.c13cccc4c1.C4C(O)=NCC(O)=Nc1ccc(C)cc1Cl | [
374.13972027600005,
0.3,
5,
2,
2,
6,
26,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
NS(=O)(=O)c1ccccc14.c14ccc(N=C(O)C2(N=C(O)N5CCNC2)c(F)c1.c15ccc(Cl)cc1 | [
531.114331116,
0.16666666666666666,
9,
6,
4,
12,
36,
6,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
CCC6.O67.c17cc(C)ccc13.N3C(O)=NC4C.c14ccc5cc1.n15cncn1 | [
379.2008250400001,
0.2857142857142857,
7,
2,
3,
7,
28,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC(C)CCC6=O.N16CCCC4C1.c14nc5no1.c15ccc(F)cc1 | [
345.18525522799996,
0.5263157894736842,
5,
0,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC2.O52.C5(=O)CCS4(=O)=O.N14CC3OC(C)C1.C3O | [
295.10895839200003,
0.9090909090909091,
7,
1,
1,
8,
19,
6,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CCC2.C12CC1N=C(O)C(C)(C)C(=O)O | [
213.136493468,
0.8181818181818182,
4,
2,
1,
4,
15,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CO4.c14cccc2c13.C2(F)(F)F.C3(C)(C)C | [
232.10749976,
0.5,
1,
0,
1,
4,
16,
1,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCCC3.C3(N)C(O)=N2.C12C=CS(=O)(=O)C1 | [
246.103813436,
0.7,
5,
3,
1,
6,
16,
5,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
O=C4N=C1C=C[NH2+]C=C1.N14CCC[C@@H]13.c13ccsc1 | [
274.10085955209,
0.2857142857142857,
4,
2,
3,
5,
19,
1,
0,
0,
2,
2,
0,
1,
1,
0,
1,
1
] |
Cc1ccc5cc1C.c15csc2nc4n(C)c(=O)c12.S64.[C@@H]6(C)C#N | [
355.08130416399996,
0.2777777777777778,
4,
0,
3,
6,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CS(=O)(=O)C1CC2CCC(C1)N25.C5(=O)C3.S34.c14ncccn1 | [
341.0867834680001,
0.6428571428571429,
6,
0,
3,
8,
22,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CCCCC(CC)C2=O.O2OO1.C1(C)(C)C.CCCCCCCCCCCC | [
402.37091008,
0.9583333333333334,
4,
0,
0,
4,
28,
16,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO7.c17ccc5cc14.C5C6.N16C(=O)C[C@@H](C(O)=Nc2ccc(C)c(Cl)c2)SC1=Nc1ccccc1.O4C | [
537.148905056,
0.25,
7,
1,
4,
9,
37,
8,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
CO%10.c1%10cc7ccc15.[C@H]17C(C(O)=Nc2cccc(C)c2)=C(C)N=C2N=C(S6NN21.C68.c18ccccc1Cl.O95.C9%11.c1%11ccc(Cl)cc1Cl | [
705.1134938600002,
0.17142857142857143,
8,
2,
6,
12,
47,
9,
0,
0,
2,
2,
4,
0,
4,
0,
0,
0
] |
CO9.c19cccc7c1O.C17C2=CCC3C(=O)N(N(C)c4nc6ccc4Cl)C(=O)C3C2CC2C(=O)N(N(C)c3nc8ccc3Cl)C(=O)C12.C6(F)(F)F.C8(F)(F)F | [
812.1351572959999,
0.37142857142857144,
12,
1,
7,
20,
55,
6,
0,
2,
2,
4,
1,
2,
3,
1,
2,
3
] |
CO3.C38.c18c5oc2ccccc12.C65=O.O64.C4C7=O.N17C[C@H](C)C[C@@H](C)C1 | [
359.17327290000003,
0.5,
6,
0,
3,
6,
26,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(C)(C)[Si](C)(C)O3.c13ccc2cc1.[C@@H]2(O)C[N+](=O)[O-] | [
297.139634746,
0.5714285714285714,
5,
1,
1,
6,
20,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1c(C(O)=Nc2ccc5nc2)cnn14.C15(C)CCC(O)CC1.c14ccc6cn1.C6(F)(F)F | [
459.18820966800007,
0.391304347826087,
7,
2,
4,
10,
33,
4,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
Cc1ccc(N=C(O)c2cc4on2)cc15.C4(C)(C)C.n15cc6cn1.c16cncc8c1.C78=O.N17CCN(C)CC1 | [
527.264487916,
0.3448275862068966,
10,
1,
5,
10,
39,
5,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
CC.CC(C6CO.O67.c17ccc5cc1.C5NO.Fc1ccc8cc1.C38.[N-]34.C14CCNCC1.[Y] | [
537.20394220791,
0.52,
6,
4,
3,
8,
33,
9,
1,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CN1CCN8CC1.c18ccc9cc1.N%129.c1%12nc%13cnc1%11.N1%13CCCC%14C1.n1%14ccc2cc%10cc(F)c2c1=O.C1%10CC1.C%11(N)=O | [
596.3023506440001,
0.3939393939393939,
10,
3,
7,
11,
44,
7,
0,
1,
2,
3,
2,
2,
4,
1,
2,
3
] |
CO7.c17cccc5c1.C45=O.[C@H]14CCCN8C1.C86.c16ccc(C#CC(C)(C)O)s1 | [
397.171164724,
0.43478260869565216,
4,
1,
3,
5,
28,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1nn(C)c(C)c1N=C(O)[C@@H]2C.N12CC[C@@H](C)C[C@@H](C)C1 | [
306.24196158,
0.7647058823529411,
5,
1,
2,
5,
22,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCN=C(O)CC2=O.c12ccccn1 | [
192.089877624,
0.3,
4,
1,
1,
4,
14,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CN1CCCCC13.C53.N15CCN(C(O)=NC4CC1.c14ccc(S(C)=O)cc1 | [
392.22459726399995,
0.65,
6,
1,
3,
7,
27,
5,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
Cl.N=C(O)c1cccc2cn5nc12.c15ccc2c(c1)C=NCC2 | [
326.09343878000004,
0.11764705882352941,
5,
2,
4,
6,
23,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CCCC[C@H](CC)C5=O.N524.c14ccccc1Cl.[C@@H]23C(O)=NC(C)(C)C.c13ccc([N+](=O)[O-])cc1 | [
487.22378424799996,
0.46153846153846156,
7,
1,
2,
8,
34,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C1C6CCN15.C64.c14ccc2c(c1)OCCO2.c15ccc(Br)cc1 | [
387.047005536,
0.3157894736842105,
4,
0,
4,
5,
24,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CS(=O)(=O)c1cccc(S(=O)(=O)n2cc(C=O)cc23c1.c13cccnc1F | [
408.02499173600006,
0.058823529411764705,
7,
0,
3,
10,
27,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[C@H]1CC3=CC12C.N3(C)C.C2 | [
153.151749608,
0.8,
1,
0,
1,
1,
11,
1,
0,
1,
0,
1,
0,
0,
0,
0,
0,
0
] |
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