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3.57k
| mc_labels
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CCCCCC[C@@H](O)CC=2.C=2CCCCCCCC3=O.N13CCCC1 | [
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C=C(Br)CN=C(O)N3.C132CCC4CC1.C2(=O)O.C4C | [
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CC3C.c13nc2c(n1N(C)C)CCNC2 | [
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O=C54.c15ccccc1.c14ccc2[nH]c6nc2c1.c16ccco1 | [
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C=CCCC%10.O7%10.C7%11=O.[C@H]1%11[C@H]2C(=O)N6C8C23CC[C@]1(C)S3.C6CCCO.C98=O.N954.C5C=C.C4(C)(C)CC(C)(C)C | [
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Cc1nc2ccc(C3=CCNCC3)cc2c(=N[C@@H]5C)[nH]1.c15cc4cc(N)c1.C4(F)(F)F | [
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CCCC[NH+]=C(O)C6.N16CCN5CC1.C5(=O)C7.[NH2+]74.[C@@H]43C.c13ccccc1Cl | [
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CC3.N32.C24.c14cc(F)ccc1C#N | [
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CC(C)C6=O.N69.c19ccc7cc1.N17C(=O)C(N5=C(S8C1=O.c15cccc(Cl)c1Cl.C84.c14ccco1 | [
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Cn1cc(Br)c4n1.c14cccc(N=C(O)N5c1.c15ccc(Cl)cc1 | [
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CC4.c14ccc(C2=C[C@H](C(O)=NC6N=N2)cc1.c16ccc5cc1.O5C | [
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CC[C@H](C)CS2(=O)=O.N12CCC[C@@H](C(O)=NC)C1 | [
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CC8.O68.C6(=O)C5.N15C(=O)SC=9C1=O.C=9c1cc(C)n7c1C.c17ccc4cc1.C4C | [
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CO4.c14cc(Br)c2c3c15.O2C.C3(=O)N=[N+]=[N-].O5C | [
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Cc1nc3sc1C.N\3=C\4.c14ccccc15.[N+]5(=O)[O-] | [
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CC6C.O63.c13cccnc18.C48=O.N45C.C5C7.O72.c12ccc(Cl)cc1 | [
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CC21C.C1P(=O)(O)O.C2(O)=NCO | [
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CC4=O.O46.C6C=5.C=5C7.N732.c13ccccc1.c12ccccc1 | [
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CCN=C(N3N2.C34.c14c5cc7cc18.O5C.O7C.O8C.C29.C19CCCOC16.C6(C)(C)C.I | [
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CC3C.c13nn(C)cc1%10.C9%10.[NH2+]94.C45.c15cccc8c1.O68.C67.c17ccccn1 | [
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CC1Oc2ccc(C=3cc2N(CCO)C1=O.C=3C(=O)O | [
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Cc1[nH]c(=N)nc(O)c12.C12CC1 | [
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CC5.N546.C4C.c16nc2sc(C(O)=NN=c3cncc[nH]3)cc2s1 | [
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CO2.C2(=O)CCC(O)C1.N13.C3CC(C)C | [
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CCCCN=C(O)C1(C(O)=NC3CC1.c13cccc(C)c1 | [
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CC2.O42.C4(=O)C3.N13C(=O)CC[C@H](N=C(O)[C@@H](N=C(O)O5C(C)C)C1=O.C5(C)(C)C | [
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Cc1n[nH]c(=NC(=O)C2=NN4C(=O)CC2)s1.C14CCS(=O)(=O)C1 | [
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N#Cc1ccccc12.C32.S34.C4CN=C(O)c1cc([N+](=O)[O-])ccc15.N15CCCC1 | [
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Cc1cccc6c1N=C(O)C(N=C(O)C1CCN4CC1)C(C)C.C56=O.N5(C)C.C4(C)C(O)=Nc1cccc(C(O)=Nc2cccc(F)c2)c1C | [
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CC%10C.c1%10cccc6c1.C76.c17nccc8n1.c18ccc9s1.C9CC5C.c15ccccc1 | [
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CC1NCCN5C1C.C54=O.c14ccc2c(=O)n(C)c(=O)n(C)c2n1.Cl.Cl | [
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O=C45.[C@H]15CSCN12.C23=O.C13CCCC1.N14CCC[C@H](O)CC1 | [
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Cc1cc5no1.O75.C7C6=O.O68.[C@@H]8(C)C(O)=NC4.c14ccc2c(c1)OCO2 | [
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CO6.c16cc(F)c(C(O)=NC2CNNC2=C2N=c3ccc7cc3=N2)c(F)c1.C57.N15CCOCC1 | [
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CCC64C.N67.c17ccc2c(c1)OCO2.c14nnnn13.c13ccc5cc1.O5C | [
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CC2.c12ccccc15.n15cnnc18.S78.C7C4=O.N463.C6C#N.C13CCCC1 | [
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CC4(C)C.N14CCO[C@H]3CC1.c13ccncc1 | [
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CC6.N467.C75.c15ccccc1.C4(=O)CC3.c13nc2cs1.C2(C)C | [
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CO5.c15ccc6c3c1.N64.c14cccc(N)c1[N+](=O)[O-].O3C | [
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C[C@H]3CC(O)=N[C@H]2CO.c12ccccc1.c13ccc4cc1.C4O | [
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CO6.C16CCCC17.O57.C54=O.c14nn3c(C)cc1=O.c13ccccc1F | [
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Cc1ccc2nc(O)c6c(O)c2c1.C56.N54C.C14CCCCC1 | [
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CC7.n17nccc13.[C@@H]13OCCC[C@H]14.C54.N56.c16cccc2c1COCC2 | [
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Cc1ncc5c4c1O.C5O.C64.N67C.C78.c18[nH]c2ccccc2c1C | [
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CC4.O64.C67=O.c17cccc(N=C(O)C5c1.n15nc(S(=O)(=O)c2cccc(F)c2)ccc1=O | [
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CCC(O)=Nc1ccc(C)c3c1.N3C(O)=NCCC4.O45.c15ccc6cc1.O6C | [
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CC3.c13ccc5cc1.[C@H]45CN=C(O)[C@@H](N=C(O)c1ccccc1)C(C)C.N4(C)C | [
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O=C(O)CN=C(O)C2.N2C(O)=NCCN=C(O)C1CC1 | [
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CCC3.c13[nH+]c2ccccc2n14.C4CC5.N567.C6C.C7C | [
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CC9.[C@@H]19OC(=O)[C@H](C)[C@H]4[C@@H](C)[C@H]3[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O.O74.[C@@H]17C[C@@]5(C)[C@H](O)[C@H](C)O1.O5C.O83.[C@@H]18O[C@H](C)C[C@H]6[C@H]1O.N6(C)C | [
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CC3C.N32C.C2C(O)=NC1CCCCC14.n14cccn1 | [
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C=C(C5C(=O)O.c15ccccc12.C2C(=C)C3=O.O34.C4(O)(C(F)(F)F)C(F)(F)F | [
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CN32.C3C([O-])=Nc1n[nH]c4n1.C4(F)(F)F.c12ccccc1 | [
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O=C3O.c13cc(N=C(O)c2coc(Br)c2)ccc1O | [
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CC(CC2C(CF)(CF)CF.c12cc(Cl)ccc1N | [
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C[C@H]56.[NH2+]53.C34.c14cc(Br)ccc1F.c16ccccc1 | [
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Cc1cncn5c1=O.C5CN=C(O)C1CC(=O)N4C1.c14cccc(Br)c1 | [
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CC1([N+](=O)[O-])CN4CC15.C43.c13ccccc1.c15ccccc1 | [
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CO5.c15cc2c(cc1F)CN3CC2.C34.c14ccc6cc1.C6(=O)O | [
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CO7.c17ccc8cc1.C18CC(=O)c2cnc3nc6nn3c2C1.c16ccco1 | [
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3,
4,
0,
0,
0
] |
N=C(O)CCC=2C=1.C=1CN.C=2CBr | [
246.0367752,
0.4444444444444444,
3,
4,
0,
4,
13,
6,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO5.C56=O.c16cc3ccc1Cl.N73.C7(=O)C8=O.N84.C4C9.c19ccc(F)cc1 | [
378.078262892,
0.16666666666666666,
6,
2,
2,
8,
26,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1c5sc2ncn4c(=O)c12.C5(=O)O.C46.c16nccs1 | [
307.008533148,
0.16666666666666666,
6,
1,
3,
8,
20,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC2.C12C(O)=NCCN13.C3(=O)CC4C.C14CCCCC1 | [
280.215078136,
0.875,
4,
1,
2,
4,
20,
4,
0,
1,
1,
2,
0,
0,
0,
1,
0,
1
] |
C=C(C)C3.O31.C1C(O)C4.[N+]42(C)C.C2CCCCCCCCCCCCCCC | [
398.39925632408995,
0.92,
3,
1,
0,
3,
28,
21,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C=CS4.c14ccc(Cl)c3c1.c13cccc(C)c1F | [
278.03322728399996,
0.06666666666666667,
0,
0,
2,
3,
18,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4.n14c(Cl)c3c2ccc(Cl)cc21.C3(C)O | [
257.037419396,
0.3333333333333333,
2,
1,
2,
4,
16,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1cc(C(O)=NCCC3O)nn1.c13cccn1C | [
263.138224784,
0.4166666666666667,
7,
2,
2,
7,
19,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CN1C[C@H](C(O)=Nc2cccc(S3(=O)=O)c2)CC1=O.N43.C4CN | [
340.12052611999997,
0.42857142857142855,
8,
4,
2,
9,
23,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC7.O7%10.c1%10cc(C=8ccc15.C1=8C(=O)N6C(=O)N=C1O.c16ccc4cc1.C4(=O)O.O95.C9%11.c1%11ccccc1 | [
486.1427010439999,
0.1111111111111111,
9,
2,
4,
9,
36,
8,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
CO5.c15ccc(/C=N/NS(=O)(=O)c2ccc(C=4cc2)cc1.C1=4N=C(O)N=C1O | [
400.084140612,
0.05555555555555555,
9,
3,
3,
10,
28,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
O=C45.N42.C2C3.c13cccnc1.c15ccc(S(=O)(=O)C(F)(F)F)cc1 | [
358.059897936,
0.2,
5,
1,
2,
9,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN3C2.C3C4.c14ccc(F)cc1.n12cc(Br)c[nH+]1 | [
312.05061425209,
0.3076923076923077,
3,
1,
2,
5,
18,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C=C1C2[C@H]4C3C8CC(C)=C(C%11CC2(C)CC[C@@H]16C3(C)C.O74.C7(C)=O.O98.C9(=O)C(C)C.O%10%11.C%10(C)=O.O56.C5(C)=O | [
532.3036183679999,
0.7333333333333333,
8,
0,
3,
8,
38,
5,
0,
3,
0,
3,
0,
0,
0,
2,
0,
2
] |
CC1CCN5CC1.C54=O.c14ccc(S6(=O)=O)o1.N67.C17CC1 | [
312.11437811999997,
0.6428571428571429,
6,
1,
3,
7,
21,
4,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CCC(C)C(N)C(O)=NC(C2C(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(CCC3C(O)=NC(CO)C(O)=NC(C)C(O)=NC(CC(C)C)C(O)=NC(C(=O)O)C(C)CC.c12ccccc1.N3C(=N)N | [
1002.6226014440001,
0.6666666666666666,
23,
16,
1,
23,
71,
32,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1ccc4o1.C4N=C(O)c1cccc2ccoc12 | [
255.089543276,
0.13333333333333333,
4,
1,
3,
4,
19,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7.n17nccc14.C54.[NH2+]56.C63.c13ccccc1F | [
234.14010218408998,
0.3076923076923077,
3,
2,
2,
4,
17,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1CCNC14.C43.c13ccc2ccn(S(C)(=O)=O)c2c1 | [
293.119797848,
0.42857142857142855,
5,
1,
3,
6,
20,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8=O.O8%11.C%115.c15ccc%13cc19.C%13CCCN=C(O)C7.N17C(=O)[C@@H](N=C(O)CCC(=O)O)C[C@H]1%10.C%12%10.O%126.C6CS(=O)(=O)O.O49.[C@@H]14O[C@H]3[C@@H](O)[C@H](O)[C@H]1O.C3(=O)O | [
791.2418826000002,
0.625,
21,
8,
3,
22,
54,
21,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
C4.n14cnc2ccc(Cl)c3c2c1=O.S3(N)(=O)=O | [
272.99748979599997,
0.1111111111111111,
6,
2,
2,
8,
17,
1,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C1OCCN14.C43.c13ccc(N=C(O)c2cccc(Br)n2)cc1 | [
375.021853408,
0.1875,
6,
1,
3,
7,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCCCCCCCC2=O.O24.C4CCCC1C.O31.C3(=O)CCCCCCCC | [
398.339609952,
0.9166666666666666,
4,
0,
0,
4,
28,
20,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C=CCC[C@H]1NCCc2c3cc5cc21.O43.C4CCC.O5C | [
289.20417910400005,
0.5555555555555556,
3,
1,
2,
3,
21,
8,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CO4.C4C2.S23.c13ccc5cc1F.[C@@H]5(C)N | [
229.093663352,
0.45454545454545453,
2,
2,
1,
4,
15,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC(C)C(N=C(O)O5C6=O.C5(C)(C)C.N16CCC[C@H]1B1O[C@@H]2CC3C4C3C(C)(C)C4[C@]2(C)O1 | [
460.31085281199995,
0.92,
7,
1,
5,
8,
33,
4,
0,
3,
2,
5,
0,
0,
0,
3,
2,
5
] |
CO4.C43=O.c13occc12.C52.N56.c16ccc(S(C)(=O)=O)cc1 | [
309.06709358,
0.21428571428571427,
6,
1,
2,
7,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=S4(=O)c1ccccc1.N43.c13cncc(C(O)=NC2CC2)c1 | [
317.08341234000005,
0.2,
6,
2,
3,
7,
22,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[C@@H]5C(O)=Nc1ccc(Cl)cc16.C6(F)(F)F.N15CCN3CC1.S3(=O)(=O)C4.c14ccccc1 | [
489.110074936,
0.38095238095238093,
6,
1,
3,
11,
32,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6.[C@@H]16[C@H](F)C(O)=N[C@@H]13.C53.O57.c17ncc(C#Cc2ccccc28c2cc(C(=N)O)c4cc12.O8C.O4C | [
491.18564915199994,
0.2962962962962963,
8,
3,
4,
9,
36,
7,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
O=C8O.C18CC(=O)N3C1.C3C5.N57.C7C6.N16CC4CC1=O.C4(=O)O | [
327.143035392,
0.7142857142857143,
9,
3,
2,
9,
23,
8,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC1CC(C)(C)CCC13.N13CC2C1.C2(=O)O | [
225.172878976,
0.9230769230769231,
3,
1,
2,
3,
16,
2,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
CN2.C24C.C134CCC(C)CC1.O3C | [
185.177964356,
1,
2,
1,
1,
2,
13,
3,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
O=C3O.C13CC(O)CN1C(O)=NC2.c12ccncn1 | [
266.101504928,
0.45454545454545453,
8,
3,
2,
8,
19,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC(=O)S4.C4CCC3.O32.c12ccccc1 | [
224.087100752,
0.4166666666666667,
2,
0,
1,
3,
15,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[SiH2]O3.C3(C)=O | [
104.029356026,
0.6666666666666666,
2,
0,
0,
3,
6,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
c1ccc4cc1.C54.[C@H]15CN=C(N2CCOCC2)S1 | [
262.113984196,
0.5,
3,
0,
3,
4,
18,
2,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
Cc1c7cccc1N=C(O)C5.N15CCC(C(O)=NC(C(O)=Nc2cc(N=C(O)c3cccc(F)c3)ccc2F)C(C)C)CC1.C67=O.N6(C)C | [
676.318474884,
0.3611111111111111,
11,
4,
4,
13,
49,
11,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
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