smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1nnc2scnn12 | 0 |
S=c1[nH]nc2scnn12 | 0 |
CS(=O)(=O)Oc1nn2c(OS(C)(=O)=O)nnc2s1 | 0 |
C1CCC(N2CSCSC2)CC1 | 0 |
C[N+]12CCCCC1CC(=O)CC2 | 0 |
CC(=O)OC12CCCCC(CCCC1)O2 | 0 |
CN1CCCCCC(=NO)C(=NO)CCCCC1 | 0 |
OC12CCC[N+]1(Cc1ccccc1)CCC2.[O-][Cl+3]([O-])([O-])O | 0 |
O=C1C(=Cc2ccccc2Cl)CCCCC1=Cc1ccccc1Cl | 0 |
CCOC(=O)C1(c2ccccc2)CCN(Cc2ccccc2)CC1 | 0 |
CN1CCCCCCCC(=O)C(OC(=O)c2ccc([N+](=O)[O-])cc2)CCCCCCC1 | 0 |
OCCNc1nc(Cl)nc(Cl)n1 | 0 |
CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
CN1CN(C)N(C(=O)c2ccccc2)CN1C(=O)c1ccccc1 | 0 |
c1ccc(CNN2CN(NCc3ccccc3)CN(NCc3ccccc3)C2)cc1 | 0 |
COc1ccc2c(c1)CCC2=CCC1(C)C(=O)CCC1=O | 0 |
CC1(C)NC(=S)NC1=O | 0 |
NCCN(CCN)CCN | 0 |
O=C1N(Cl)C2C(N1Cl)N(Cl)C(=O)N2Cl | 0 |
CCOC(=O)C=CCP(=O)(OCC)OCC | 0 |
CCOP(=O)(NC1CCCCC1)OCC | 0 |
O=C1OC(=O)C2CC3C(CC12)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl | 0 |
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 | 0 |
CN1C2CCC1CC(OC(=O)C1CCC(C(=O)OC3CC4CCC(C3)N4C)(c3ccccc3)c3ccccc31)C2.O=S(=O)(O)O | 0 |
Oc1nc2cc(Cl)ccc2c2ccc(Cl)cc12 | 0 |
CN(C)c1ccc(C=CC=C2C=Cc3ccccc32)cc1 | 0 |
NCCCc1c(O)nc(N)nc1-c1ccccc1 | 0 |
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O.O=S(=O)(O)O | 0 |
O=P(Nc1ccccn1)(N1CC1)N1CC1 | 0 |
NC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(N)=O)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1 | 0 |
CCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCC)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1 | 0 |
NC(CC(=O)N=CNO)C(=O)O | 0 |
CCC(O)(C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[NaH] | 0 |
O=C(O)Cc1cccc(=O)c(O)c1C(=O)O | 0 |
O=C1C(=O)N2CCCCc3cccc1c32 | 0 |
O=C(O)C12CC=CCC1(C(=O)O)CC=CC2 | 0 |
COc1ccc(-c2ccccc2)cc1S | 0 |
CC1(C)CN(CCC#N)C(c2ccc([N+](=O)[O-])cc2)O1 | 0 |
CCOC(=O)c1cc2ccccc2cc(C(=O)OCC)c1=O | 0 |
COC(=O)CC(=O)C(=CCC(C=C(C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC | 0 |
CCOCC1c2ccccc2CCN1Cc1c[nH]c2ccccc12 | 0 |
COc1cc(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC(C)=O)c(OC)c1OC | 0 |
COc1ccc(-c2ccccc2)cc1SSc1cc(-c2ccccc2)ccc1OC | 0 |
CCOC(=O)C(Cl)C1(O)Cc2cccc3cccc1c23 | 0 |
COc1ccc(C=C2Cc3cccc4c([N+](=O)[O-])ccc2c34)cc1 | 0 |
O=C(O)CC1(CC(=O)Nc2nccs2)CCCCC1 | 0 |
CC(C)(C)C1CCC(CC(=O)O)(CC(=O)Nc2nccs2)CC1 | 0 |
Cc1csc(N2C(=O)c3cccc4cccc(c34)C2=O)n1 | 0 |
O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12 | 0 |
c1cc2c3c(c1)Ic1cccc(c1-3)I2 | 0 |
COc1ccc(C23OC2Oc2cc(OC4CCCCO4)ccc2C3=O)cc1 | 0 |
CN(N)c1nc(N)c(C#N)c(C#N)c1C#N | 0 |
COc1cccc(C=N[N+](C)(C)C)c1O | 0 |
COc1cc(CNCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | 0 |
CN(C)c1nc(N)c(C#N)c(C#N)c1C#N | 0 |
CON(C)c1nc2ccccc2o1 | 0 |
CON(C)c1nc(Cl)nc(Cl)n1 | 0 |
O=S(=O)(O)OC1CCCC1S(=O)(=O)O | 0 |
Cc1ccccc1NP1(=O)OCCCN1Cc1ccc(Cl)c(Cl)c1 | 0 |
O=C(NCCCl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0 |
C=CC1CN2CCC1CC2C(=O)c1ccnc2ccccc12 | 0 |
C(=Nc1cnc2ccccc2c1)c1ccccn1 | 0 |
C(=Nc1cnc2ccccc2c1)c1cccnc1 | 0 |
C(=Nc1cnc2ccccc2c1)c1ccncc1 | 0 |
C(=Nc1cccnc1)c1ccc2ccccc2n1 | 0 |
C(=Nc1cnc2ccccc2c1)c1ccc2ccccc2n1 | 0 |
Nc1nc(O)c(CCCCc2ccccc2)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
ClCCl.O=c1c(N(CCO)CCO)cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n1C(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C1C(SCCO)=C(SCCO)C(=O)c2[nH]cnc21 | 0 |
Cc1nc2c(nc1C)C(=O)C=CC2=O | 0 |
Nc1c(N=O)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1 | 0 |
O=C(O)C(=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2c(cc1Br)OCO2 | 0 |
Cn1c2c(c(=O)[nH]c1=O)OCN(Cc1ccccc1)C2 | 0 |
Oc1nc(-c2ccccc2)nc2c1OCN(Cc1ccccc1)C2 | 0 |
CN1COc2c(O)nc(-c3ccccc3)nc2C1 | 0 |
Cc1nc(O)c2c(n1)CN(C)CO2 | 0 |
Cn1cc2c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)nc-2[nH]1 | 0 |
Cn1ncc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c21 | 0 |
O=c1[nH]c2ncccc2c(=O)n1OS(=O)(=O)c1ccccc1 | 0 |
O=c1[nH]c2ncccc2c(=O)n1O | 0 |
O=C1c2ccccc2C(=O)N1OCCCCON1C(=O)c2ccccc2C1=O | 0 |
CC1(C)OC2OC(COC(=O)c3ccccc3)C(=O)C2O1 | 0 |
O=P1(Nc2ccccc2)OCCCN1Cc1ccc(Cl)c(Cl)c1 | 0 |
Nc1nc(N)nc(CC(=O)O)n1 | 0 |
O=S1(=O)C(=CC2CCCCC2)c2c1c(-c1ccccc1)c1ccccc1c2-c1ccccc1 | 0 |
O=S1(=O)CC2C1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21 | 0 |
CC(C)NC(=O)C=CC=Cc1ccc(Cl)cc1 | 0 |
COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 | 0 |
COC1(c2ccccc2)Oc2ccccc2C(=O)C1(O)C[N+](=O)[O-] | 0 |
O=C1C(=O)C(c2ccccc2)Oc2ccccc21 | 0 |
COc1ccc(C2(OC)Oc3ccccc3C(=O)C2(O)O)cc1 | 0 |
COc1ccc(C2(OC)Oc3cc(OC)ccc3C(=O)C2(O)OC)cc1 | 0 |
COc1ccc(C2(OC)Oc3ccccc3-c3nc4ccccc4nc32)cc1 | 0 |
COC1(O)C(=O)c2ccccc2OC1(OC)c1ccc(Cl)cc1 | 0 |
Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 | 0 |
COc1ccc2c(c1)OC(OC)(c1ccc(OC)c(OC)c1)C(O)(OC)C2=O | 0 |
COc1ccc(C2(OC)Oc3cc(OC)ccc3C(=O)C2(O)O)cc1 | 0 |
O=c1c(O)c(-c2ccc(Cl)cc2)oc2ccccc12 | 0 |
COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1 | 0 |
COc1ccc2c(c1)OC(OC)(c1ccccc1)C(O)(OC)C2=O | 0 |
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