smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
[N-]=[N+]=C1C(=O)NC(=O)N2C3CC(O)C(COC12)O3
| 0 |
CCCCNc1cc(Nc2ccc(Br)cc2)nc(N)n1
| 0 |
CC1CNC(Cc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CC5=NC(C)CN5)cc4)cc3)cc2)=N1
| 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(F)c(C(=O)Nc2ccc(C3=NCCN3)cc2)c1
| 0 |
O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
| 0 |
S=c1[nH]nc2ccccn12
| 0 |
COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
| 0 |
O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(Cl)cc1
| 0 |
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
| 0 |
CC(=NO)C1CCC2C3CCC4CC(=NO)CCC4(C)C3C(C)(O)CC12C
| 0 |
O=C(O)c1ccccc1C(=O)NC(Cc1cccc(NP(=O)(N2CC2)N2CC2)c1)C(=O)O
| 1 |
O=C(O)c1ccccc1C(=O)NC(Cc1cccc(NP(=O)(NCCO)NCCO)c1)C(=O)O
| 1 |
O=C1NC(=O)C(=Cc2cccnc2)C(=O)N1
| 0 |
O=C1C=Cc2cccc3c2c1nc1c(O)c2ccccc2cc13
| 0 |
O=C1CCCC2C3CC(CN12)C1CC(O)CCN1C3
| 0 |
COC(=O)C1c2cc3c(c(O)c2C(OC2OC(C)C(OC)C(C)(OC)C2OC)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
| 0 |
O=P1(Nc2ccccc2)NCCCO1
| 0 |
CCCCCCC1N(Cc2ccc(Cl)cc2)CCCN1Cc1ccc(Cl)cc1
| 0 |
Clc1ccc(CNCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl
| 0 |
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O
| 0 |
N=C(CCCCC(=N)NO)NO
| 0 |
CC(C)NS(=O)(=O)c1ncnc2[nH]cnc12
| 0 |
O=S(=O)(OCCCCOS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
| 0 |
Cn1cnc2ncnc-2c1N
| 0 |
Cc1cc2c(c3oc(C4(C)OC4C4OC4C)cc(=O)c13)C(=O)c1c(O)c(C3CC(C)(N(C)C)C(O)C(C)O3)cc(C3CC(N(C)C)C(O)C(C)O3)c1C2=O
| 0 |
CCCCNc1nc(N)nc(Nc2ccc(Br)cc2)c1N=O
| 0 |
C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O
| 0 |
N=C(NO)C(F)(F)C(F)(F)C(F)(F)C(=N)NO
| 0 |
N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
| 0 |
COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
| 1 |
O=C(Nc1ccc([N+](=O)[O-])cc1)OCC(COc1ccccc1)OC(=O)Nc1ccc([N+](=O)[O-])cc1
| 0 |
NCCSSCCCCSSCCN
| 0 |
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
| 0 |
CCC1NC2CC3(C(=O)N(OC)c4ccccc43)C3CC1C2CO3
| 0 |
Cc1ncc(CCl)c2c1OC(C)(C)OC2
| 0 |
COc1ccc(C2Oc3ccccc3C(=O)C2N)cc1
| 0 |
ClC(Cl)=CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
| 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(F)c1
| 1 |
Nc1nc(S)c2ncn(C3CC(O)C(CO)O3)c2n1
| 0 |
CSc1nc(C)cc(Nc2ccc(O)c(CN3CCCCC3)c2)n1
| 0 |
[O-][n+]1ccccc1CCN(O)Cc1ccccc1
| 0 |
CC1CCC(C(C)C2C(O)CC3C4CCC5CC(O)CCC5(C)C4CCC32C)NC1
| 0 |
COc1ccc(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c1
| 0 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c(OC)c1
| 0 |
COc1cc(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c1
| 0 |
Nc1c(O)nc(O)nc1S(=O)(=O)O
| 0 |
O=C(CNC(=O)c1cnc2ccccc2n1)NCCCNC(=O)CNC(=O)c1cnc2ccccc2n1
| 0 |
[Se]=c1[nH]c2ccccc2o1
| 0 |
N#Cc1c(N)nc(N)nc1Nc1ccc(I)cc1
| 0 |
O=C(O)CS[As]1SCCS1
| 0 |
C=CCC(C)(O)CCC(O)(CC=C)CC=C
| 0 |
CCCC(C)(O)CCC(O)(CCC)CCC
| 0 |
OCC1OC(O)C(N=CC=Cc2ccccc2)C(O)C1O
| 0 |
CCOc1ccc(NC2OC(CO)C(O)C(O)C2NC(C)=O)cc1
| 0 |
CN1C(=S)NC2C(O)C(O)C(CO)OC21
| 0 |
N#CCC(C#N)N1CCOCC1
| 0 |
O=C(O)COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(=O)O
| 0 |
Clc1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl
| 0 |
CC1CC(C)(C)OC(c2ccco2)O1
| 0 |
CC(O)CN1C(=O)C2C3C=CC(C3)C2C1=O
| 0 |
C=C(C)C(CCC(=O)O)(CCC(=O)O)C(C)=O
| 0 |
CCCCCN(CCCCC)CC(=O)OCC1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12
| 0 |
CCOC(=O)C1OC1C1CCCc2ccccc21
| 0 |
CCOC(=O)C(C)(CCC(C)(C(=O)OCC)C(=O)OCC)C(=O)OCC
| 0 |
Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1
| 0 |
Cc1ccc2ccc(-c3cc4ccccc4s3)nc2c1
| 0 |
COc1ccc(C(O)C2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC.O=C(O)C(O)C(O)C(=O)O
| 0 |
Nc1c(C(=O)O)c2nc3c(CO)cccc3oc-2cc1=O
| 0 |
Cc1ccc(S(=O)(=O)OC2COCOC2C2OCOC3COCOC32)cc1
| 0 |
N=C(N)NN=C(c1ccc(F)cc1)C1CC1
| 0 |
NC(=O)CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 0 |
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)C=CC(=O)O
| 0 |
Clc1ccc(CNCCCNCc2ccc(Cl)cc2Cl)c(Cl)c1
| 0 |
CN(C)NC(=S)C(F)(F)C(F)(F)F
| 0 |
N=C(Nc1ccccc1)C(F)(F)F
| 0 |
N=C(NNS(=O)(=O)c1ccccc1)C(F)(F)F
| 0 |
COC1=CC(=C(c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C=CC1=O
| 0 |
CC(C)C1=CC2=CCC3C(C)(COC(=O)COc4ccccc4)CCCC3(C)C2CC1
| 0 |
O=S(=O)(O)CCCCO
| 0 |
CN(C)CCOc1cccc(OCCN(C)C)n1
| 0 |
Cn1c(=O)c2nc(SSc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2n(C)c1=O
| 1 |
O=C1NC2(CCCC2)C(=O)N2CCCC12
| 0 |
NC1(C(=O)N2CCCC2C(=O)O)CCCC1
| 0 |
Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N
| 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
| 0 |
Nc1nc(Cl)nc(Cl)n1
| 0 |
Brc1ccccc1-c1nnc(-c2cccc3ccccc23)o1
| 0 |
O=S1(=O)CCCCO1
| 0 |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
| 0 |
CN(C)CCCN1CCC2(CCCCC2)CC1
| 0 |
C=CCc1cc(CN2CCN(C)CC2)c(O)c(OC)c1
| 0 |
CC1CN(C=O)CC(C)N1CCN1C(C)CN(C=O)CC1C
| 0 |
Cc1nc(C(=O)O)c(C(=O)O)[nH]1
| 0 |
CCC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC
| 0 |
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC
| 0 |
CCN(CC)CCCCCCNc1cc(C)cc2cccnc12.O=C(O)C(=O)O
| 0 |
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=Nc2ccc3oc(=O)ccc3c2)cc1
| 0 |
N=C(N)Nc1ccc2oc(=O)ccc2c1
| 0 |
O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
| 0 |
OCC1(CO)CSSC1
| 1 |
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