SMILES
stringlengths 4
580
| label
int64 0
1
|
|---|---|
NCCCCCC(=O)O | 0 |
O=S(Cc1ccccc1)OOCCCCOS(=O)OCc1ccccc1 | 0 |
C=CN1CCCC1=O.II | 0 |
CC(CO)S(=O)(=O)O | 0 |
Cc1c(N=Nc2cc(N=Nc3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)c(N)cc2N)cccc1S(=O)(=O)O | 1 |
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 | 0 |
O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1 | 0 |
O=P1(N(CCCl)CCCl)NCCCO1 | 0 |
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O | 0 |
CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O | 0 |
S=C1SSC(=S)SS1 | 0 |
N=C1N(c2ccccc2)C(N)(N)SSC(N)(N)N1c1ccccc1 | 0 |
O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1 | 0 |
O=S1(=O)Oc2cccc3cccc1c23 | 0 |
C1N2CN3CN1CN(C2)C3 | 0 |
O=c1ccc2cc(O)c(O)cc2o1 | 0 |
O=C(O)c1cccc2c(=O)c3ccccc3oc12 | 0 |
CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CCC2C | 0 |
Cc1nc(Cl)c(Cl)c(Cl)n1 | 0 |
Cc1nc(O)nc(O)c1Cl | 0 |
O=C1C=CC(=O)c2c(O)ccc(O)c21 | 0 |
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5C(=O)C4C(=O)OC)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C | 0 |
Nc1nnc(N)c2[nH]cnc12 | 0 |
CSc1nnc(SC)c2[nH]cnc12 | 0 |
CCC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)O)c4n1[Zn-2]31n3c(c(C)c(CC)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)O)=C2C | 0 |
O=c1cc(-c2ccccc2)oc2ccc(O)cc12 | 0 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 | 0 |
CCN(CC)CCOC(=O)OCCCCOC(=O)OCCN(CC)CC | 0 |
O=C(O)CNC(=O)OCCCCOC(=O)NCC(=O)O | 0 |
O=S1(=O)CCC(OC2CCS(=O)(=O)C2)C1 | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 | 0 |
CC1=NN(c2ccccc2)C(=O)C1=C1C(=O)N(c2ccccc2)N=C1C | 0 |
CC(C)CCCC(C)N | 0 |
CC(=O)Oc1ccccc1C(=O)O | 0 |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 0 |
NNC(=S)SSC(=S)NN | 0 |
CCCCN1C(=O)c2cccc3cccc(c23)C1=O | 0 |
O=C(O)CSC(=S)NCCNC(=S)SCC(=O)O | 0 |
O=C(OCCN1CCCC12CCCCC2)C(c1ccccc1)C1C=CCC1 | 0 |
CN(C)C(=O)C(CC[N+]1(C)CCCC12CCCCC2)(c1ccccc1)c1ccccc1 | 0 |
CCCCC(CCCCCC(CCCC)C1NC(C)Cc2cc(OC)c(OC)cc21)C1NC(C)Cc2cc(OC)c(OC)cc21 | 0 |
O=C1CCC2N[Cu-2](O1)OC2=O | 0 |
NCCCCC1N[Zn-2]2(NC(CCC(N)=O)C(=O)O2)OC1=O | 0 |
COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C | 0 |
COc1cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C | 0 |
CCCCCCCCSc1ncnc2[nH]ncc12 | 0 |
CCC(C)C(CC)C(=O)NC(N)=O | 0 |
CCC(C)C(CC)(C(=O)O)C(=O)O | 0 |
O=c1c2ccccc2oc2cc(Br)ccc12 | 0 |
NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | 0 |
C1=CC=CC2OC2C=C1 | 0 |
CC12CC(Br)C(=O)C=C1CCC1C2CCC2(C)C(C(=O)CBr)CCC12 | 0 |
CCC(=O)C1(c2cccc(OC)c2)CCN(C)CC1 | 0 |
C1CC[N+]2(C1)CC[N+]1(CCCC1)CC2 | 0 |
Cn1c(=O)c2nc(NCc3ccccc3)sc2n(C)c1=O | 0 |
Cn1c(=O)c2nc(NCC3CCCCC3)sc2n(C)c1=O | 0 |
COc1cc(OC)cc(C2(C(=O)O)CCN(C)CC2)c1 | 0 |
CC[N+]1(CC)CC[N+]2(CCCC(C)CC2)CC1 | 0 |
O=S(=O)(O)C(I)(I)S(=O)(=O)O | 0 |
NC(=O)CSSCC(N)=O | 1 |
O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c(N2N=N2)c1)c1ccccc1 | 0 |
CCCCCCCCCCCCS(=O)(=O)O | 0 |
O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1 | 0 |
CC1CSS(=O)O1 | 0 |
O=c1ccc(=O)n(CO)[nH]1 | 0 |
c1ccc2c(c1)nnn2CN1CCOCC1 | 0 |
CN(C)CCOCn1nnc2ccccc21 | 0 |
CCCCCCCCCCn1nnc2c(O)nc(N)nc21 | 0 |
O=c1ssc(Cl)c1-c1ccccc1 | 0 |
Cn1c2c(sc1=O)CCC2 | 0 |
N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O | 0 |
ClCC=CC[N+]12CN3CN(CN(C3)C1)C2 | 0 |
C1CC2N=C3OCCC3N=C2O1 | 0 |
CC1(C)OC(=O)NC1=O | 0 |
Cc1cc(NCCCCCCNc2cc(C)nc3ccc(Cl)cc23)c2cc(Cl)ccc2n1 | 0 |
O=C(NCc1ccccc1)OCCO | 0 |
OCCN(CC(O)C(O)CN(CCO)C(=S)S)C(=S)S | 0 |
CN(CC(O)C(O)CN(C)C(=S)S)C(=S)S | 0 |
Cc1ccc(N2COc3ccc4ccccc4c3C2)cc1 | 0 |
CCOC(=O)CC(SP1(=S)OCC2(CC=CCC2)CO1)C(=O)OCC | 0 |
CCC1(CC)COP(=S)(SCCOC(=O)c2ccccc2)OC1 | 0 |
CC(C)(c1ccc(OP2(=O)OCC3(CC=CCC3)CO2)cc1)c1ccc(OP2(=O)OCC3(CC=CCC3)CO2)cc1 | 0 |
O=C(O)CCCCSCCCCC(=O)O | 0 |
c1ccc(SCN2CCN(CSc3ccccc3)CC2)cc1 | 0 |
CN(C)c1ccc(C(=S)c2ccc(N(C)C)cc2)cc1 | 0 |
CNP(=O)(NC)NC | 0 |
O=C1C=C(N2CC2)C(=O)C=C1N1CC1 | 0 |
C=CCOP1(OCC=C)=NP(OCC=C)(OCC=C)=NP(OCC=C)(OCC=C)=N1 | 0 |
OCc1nc(O)cc(O)n1 | 0 |
CC1C(=O)NC(=O)NC1=O | 0 |
O=c1c2ccccc2oc2c(Cl)cc(Cl)cc12 | 0 |
O=C(O)C1OC12CCCCC2 | 0 |
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O | 0 |
O=C1NC(=S)SC1=Cc1cccs1 | 0 |
CC(N)C(=O)NC1C(C)OC(=O)C2=C(O)CC(O)C(O)C21 | 0 |
O=C1NC(=S)SC1=Cc1ccc(Cl)cc1 | 0 |
Cl[Hg]Cl.O=c1c2ccccc2oc2ccccc12 | 0 |
O=C1NC(=S)SC1=Cc1ccco1 | 0 |
Cc1cc2oc3ccccc3c(=O)c2c(C)c1Cl | 0 |
O=c1c2ccc(Cl)cc2oc2ccc(Cl)cc12 | 0 |
Subsets and Splits