mc_labels
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CCC(=O)CCC1=C(C)CCCC1(C)C
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CCOCC(O)=NC(C)c1cccc(N=C(C)O)c1
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CCCNC1CC(C2CCCO2)Oc2cc(Br)ccc21
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CNCCC1CCC(O)[C@@H]1SC(=O)c1ccccc1
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CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(F)cc3)ccc2=O)C1
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CCc1cccc2cc(CCC#N)c(O)nc12
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CCCCCCN=c1cc(C)nc(-c2csc(C)n2)[nH]1
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COc1cccc(-c2nnn(Cc3csc(CC(=O)N(C)C)n3)n2)c1
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C[C@]1(c2ccc(F)c(F)c2)N=C(O)N(Cc2csc(-c3ccccc3Cl)n2)C1=O
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CCCOC1CCCN(Cc2cc(C)c(C(=O)O)o2)C1
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CCc1cc(=S)n2[nH]ccc2n1
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N#CC(C(=O)c1ccn(-c2ccccc2Cl)n1)C(O)=NC1CC1
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Cc1cccc2c1N1CCCC1CCN2
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COc1ccc(C#N)cc1N=C(O)CCc1nc(C(C)C)no1
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C[C@H](N=C(O)[C@@H]1COc2ccc(Cl)cc2C1)c1nc(-c2ccc(F)cc2)no1
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CCOC(=O)C1CC2CC(C1)N2C(=O)OC(C)(C)C
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O=C(CSc1nnc(N2CCN(c3ccccc3)CC2)s1)N1CCCCC1
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Cc1ccc(C(CNC2CCOC2C)N2CCCC2)o1
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CC(N)C(O)=Nc1ccc(N2CCCC(C(=O)O)C2)cn1
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CCCCN=c1nc(C)cc(C)[nH]1
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Cc1ccc(C(CN)N(C)C2CCC(C)CC2)s1
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CCCNC(=NC)NCC(O)=Nc1cccnc1
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O=C(O)C1CC2CCCCC2N1C1CCCC(C2CC2)C1
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COc1ccc2c(c1)OCCN(C(=O)c1cc3n(n1)CCCO3)C2
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Cc1cnc(-c2cc(N3CCc4nc(NC(C)(C)C)ncc4C3=O)ncc2Cl)c(C)c1
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O=S(=O)(Nc1ccccc1Cl)c1ccc(CCCO)cc1
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COC(=O)c1c(F)cccc1S(=O)(=O)Nc1n[nH]c2c(Cl)cccc12
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CC1SCCN(C(=O)c2coc(-c3ccccc3)n2)C1C
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CN=c1[nH]nc(CC(O)=NCc2ccc(Br)c(F)c2)s1
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O=C(O)C1(c2c(F)ccc(F)c2Cl)CCCCC1
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COc1ccc(NC(=O)CCS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)cc1
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Cc1ccccc1CCN=C(O)C1Nc2ccccc2S(=O)(=O)N1
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CCCC(C)CC(NCC)c1cnc2ccccc2n1
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Cc1c(C(O)=NC2CCCOC2)cnn1C(C)(C)C
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Fc1ccc2ncn3c(-c4ccc(Cl)cc4Cl)nnc3c2c1
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Cc1cccc(C(NCC(O)=NCC(=O)N2CCCC2)C(C)(C)C)c1
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CC(=O)n1nc(O)c2cc(C)ccc21
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COc1cccc2[nH]cc(CC(=O)OCCc3ccccc3)c12
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OCc1ccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)c(CO)c1
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Cc1noc2nc(C(C)C)cc(C(=O)N3CCN=C(O)C3(C)C)c12
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CCCNC(c1cncc(C)c1)c1ccc(Br)cc1F
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CO[C@H]1CCN(c2ncnc3c2ncn3C2CC2)[C@H](C)C1
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CC(C)c1c(C(=O)N2CCN(CCN3CCCC3)CC2)cnn1-c1ccc(C(F)(F)F)cn1
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Cc1nn(-c2cccc(F)c2)c2ncnc(NCCN(C)C)c12
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Cc1cc(=Nc2ccc(F)c(F)c2F)[nH]c(NC2CCCC2)n1
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CCCCC1CCC(C(=O)N(CCC(=O)OC)Cc2cccnc2)CC1
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CC(CCC(=O)N1CCN(C(=O)Cc2ccccc2)CC1)c1ccccc1
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CC(=O)c1ccc(CCNC(=O)C(=O)N=c2cc(C)o[nH]2)s1
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Cc1oc(S(=O)(=O)N(C)C)cc1C(O)=NC1CCC(CN(C)C)CC1
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Cc1cccc2nc(S)n(-c3cccc4cccnc34)c12
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CN(CCN=C(O)N1CCC(CN=C(O)c2cnn(C)c2)CC1)c1ccccc1
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CCOc1n[nH]c(OCC)c1-c1ccccc1
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CCCN(CC#N)Cc1coc(-c2cccs2)n1
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CC[C@H](C)C(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)CC1
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N#Cc1nc(N=C(O)c2cn(-c3cccc(Cl)c3F)nn2)[nH]c1C#N
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Cc1ccc2cc(CCN=C(O)c3ccccc3C)c(O)nc2c1
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O=C(OCC(O)=Nc1cccc(Cl)c1)C1COc2ccccc2O1
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Cc1cc(F)c(C(=O)C(C)Cl)cc1Cl
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COc1ccc(N=C(O)[C@H](C)Oc2ccccc2OC)cc1OC
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CC(O)=Nc1ccc(S(=O)(=O)NC(=O)c2cccn2C2CC2)cc1
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CN(C[C@H](Cl)c1ccc2c(c1)ncn2C)c1ccc(O)cc1
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CC(C)OC(=O)C=C1CCSCC1
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O=C(CNC(=O)c1cccs1)OCn1nnc2ccccc2c1=O
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CC=CCn1ccc2cc(OC)ccc21
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24,
3,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
Cc1cccc(C(=O)N2CCC(c3nc(C4CCCC4)no3)C2)c1
| 18
|
[
410.145341812,
0.4,
6,
0,
3,
9,
29,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
COC(=O)c1cccn1C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1
| 26
|
[
346.07874156,
0.23529411764705882,
5,
1,
3,
7,
24,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
N#Cc1cccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)c1
| 37
|
[
190.090626572,
0.36363636363636365,
2,
0,
3,
3,
14,
2,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
Fc1cccc2ncn(CC3CC3)c12
| 5
|
[
299.073990528,
0.25,
6,
1,
2,
8,
20,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1c(NS(=O)(=O)N(C)C)noc1-c1ccccc1F
| 20
|
[
316.16477388000004,
0.4666666666666667,
8,
1,
3,
8,
23,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO[C@@H]1C[C@H](CN=c2[nH]ccn(C)c2=O)N(c2ccncn2)C1
| 33
|
[
177.053826464,
0.125,
5,
1,
2,
5,
13,
1,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cn1nc(C(=O)O)c2ccncc21
| 10
|
[
261.172878976,
0.625,
3,
3,
3,
3,
19,
2,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
Nc1ccc(C(O)C2CCOC3(CCCC3)C2)cc1
| 13
|
[
428.14059286799994,
0.3181818181818182,
7,
1,
4,
8,
30,
7,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)c2ccccc2)o1
| 24
|
[
279.19467704,
0.6,
5,
0,
1,
5,
20,
6,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
C=CCN(CC=C)C(=O)CN1CCCN(C(C)=O)CC1
| 23
|
[
278.090271548,
0.3076923076923077,
7,
1,
2,
7,
20,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
COc1ccc(N2C(=O)C[C@H](C(=O)O)N2C(C)=O)cc1
| 29
|
[
272.04831842799996,
0.4166666666666667,
3,
3,
2,
5,
17,
3,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC(N=C(O)c1cc(N)c(Cl)c(Cl)c1)C1CC1
| 23
|
[
151.110947416,
0.625,
3,
3,
2,
3,
11,
1,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
N[C@H]1CCC[C@@H]1c1cnc[nH]1
| 18
|
[
245.159120732,
1,
2,
2,
3,
4,
17,
3,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
NC(CC1CCC(F)(F)C1)C1CC2CCC1O2
| 12
|
[
153.078978592,
0.375,
3,
1,
1,
3,
11,
1,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
CC1=C(C(=O)O)CN(C)C=C1
| 18
|
[
335.93905238800005,
0.07692307692307693,
2,
0,
3,
5,
18,
1,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1sc2ncnc(S)c2c1-c1ccc(Br)cc1
| 11
|
[
329.21032710400004,
0.47368421052631576,
5,
1,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC(C)CC(C)(C)C(=O)Nc1ccc(OCc2nccn2C)cc1
| 21
|
[
311.15551466,
0.625,
4,
2,
2,
5,
21,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Cc1c(CO)cccc1S(=O)(=O)NCC1C(C)(C)C1(C)C
| 25
|
[
349.21878361200004,
0.7894736842105263,
4,
1,
3,
5,
24,
6,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CCCN1CCC(CN=C(O)c2sc(C3CCCC3)nc2C)CC1
| 15
|
[
254.12799444799998,
0.23076923076923078,
6,
1,
3,
6,
19,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
C[C@H](c1ccccn1)N(C)c1ncnc2[nH]cnc12
| 18
|
[
320.065319752,
0.4,
4,
0,
3,
6,
21,
7,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CCOc1ccc(C(=O)CSc2nnc(C3CC3)s2)cc1
| 14
|
[
291.096285532,
0.6666666666666666,
4,
2,
1,
6,
18,
9,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CCCCCCNS(=O)(=O)c1ccc(CCO)s1
| 14
|
[
351.11831854,
0.05,
4,
3,
4,
6,
26,
4,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
N[C@H](c1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccc(F)cc1F
| 22
|
[
366.04966968800005,
0.10526315789473684,
4,
1,
4,
6,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Cc1cccc(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)c1C
| 22
|
[
371.246043916,
0.7391304347826086,
4,
0,
4,
4,
27,
2,
0,
3,
1,
4,
0,
0,
0,
2,
1,
3
] |
CCOC(=O)C=C1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
| 53
|
[
275.08770538000005,
0.25,
1,
1,
3,
3,
19,
2,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
Fc1ccc(N[C@H]2CCCc3ccccc32)cc1Cl
| 11
|
[
357.16885621600005,
0.47368421052631576,
7,
0,
3,
7,
26,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(C)COC1CCN(C(=O)c2ccc([N+](=O)[O-])c3cccnc23)CC1
| 29
|
[
472.24205889600006,
0.5416666666666666,
7,
2,
5,
9,
33,
6,
0,
0,
3,
3,
1,
1,
2,
0,
2,
2
] |
OC1=NC(N2CCN(Cc3cccs3)CC2)NC(CN2CCN(c3ccccc3F)CC2)C1
| 19
|
[
245.122735224,
0.9166666666666666,
3,
1,
3,
5,
17,
1,
0,
2,
1,
3,
0,
0,
0,
2,
1,
3
] |
O=C([C@H]1CC1(F)F)N1CC[C@H](O)C12CCCC2
| 25
|
[
397.1237978440001,
0.09523809523809523,
6,
2,
3,
8,
29,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
COc1ccccc1C(NC(=O)C(=O)Nc1ccc(F)cc1F)c1ccccn1
| 19
|
[
364.189926008,
0.3333333333333333,
6,
1,
3,
6,
27,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCOc1cccc(N=C(O)N2CCN(Cc3ccccc3)C(C#N)C2)c1
| 21
|
[
444.07184037999997,
0.6111111111111112,
6,
1,
3,
8,
26,
4,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CS(=O)(=O)N1CCC[C@H](C(O)=NC2(c3cccc(Br)c3)CCOCC2)C1
| 32
|
[
339.086447032,
0.5833333333333334,
6,
2,
1,
10,
22,
7,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CCc1cnc(CN=C(O)CCN=C(O)OCC(F)(F)F)s1
| 24
|
[
366.15143232400004,
0.25,
5,
1,
3,
6,
26,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN(C)[C@@H](CN=C(O)Cc1csc(-c2ccccn2)n1)c1ccccc1
| 25
|
[
287.072847656,
0.21428571428571427,
5,
1,
2,
6,
20,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC(C)Oc1cncc(C(O)=Nc2sccc2C#N)c1
| 16
|
[
354.08049114799996,
0.375,
5,
1,
2,
7,
23,
5,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CCOC(=O)C1=C(C)N=C(S)N[C@H]1c1cc(Cl)ccc1OCC
| 28
|
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