Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1.Cl
CI
0
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=NN(C)C)cc1OC
CI
0
C[N+](C)(C)CCCC#CC[N+]1(C)CCc2ccccc2C1
CI
0
C[N+]1(CCCl)CCc2ccc([N+](=O)[O-])cc2C1.[Cl-]
CI
0
C[N+]1(CCCl)CCc2cccc([N+](=O)[O-])c2C1.[Cl-]
CI
0
C[N+]1(CCCl)CCc2cc([N+](=O)[O-])ccc2C1.[Cl-]
CI
0
C[N+](C)(C)CCCC#CC[N+]1(C)CCOCC1
CI
0
C[N+]1([O-])CCOCC1
CI
0
CCCCCCCCCCCCCCCC1(OC)C[N+](C)(C)CCO1.[I-]
CI
0
C[N+]1(CC(O)(O)C(F)F)CCOCC1.[Cl-]
CI
0
Oc1nnnc2cc(Cl)ccc12
CI
0
CSc1nnnc2ccccc12
CI
0
Oc1nnnc2ccccc12
CI
0
Sc1nnnc2ccccc12
CI
0
CCOC(=O)C1CC(C(=O)OCC)c2nc3ccccc3nc21
CI
0
COC(=O)C1CC(C(=O)OC)c2nc3cc([N+](=O)[O-])ccc3nc21
CI
0
COC(=O)C1CC(C(=O)OC)c2nc3cc(C)ccc3nc21
CI
0
COC(=O)C1CC(C(=O)OC)c2nc3cc(C)c(C)cc3nc21
CI
0
O=C(Nc1ccc2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
CI
0
Nc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6cccc(N)c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1
CA
1
COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc(S(=O)(=O)O)cc5C)c(S(=O)(=O)O)cc4c3)ccc2c1O
CA
1
O=C(Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)cc2c1.[NaH]
CA
1
Cc1ncc2c(c1O)COC2=O
CI
0
Cc1cc2c(c(O)n1)C(=O)OC2
CI
0
CCOC(=O)C1(C(C)=O)OC(=O)c2cnccc21
CI
0
CCOC(=O)C1(C#N)OC(=O)c2cnccc21
CI
0
Cc1ccc(C(C)C)c(OP(=S)(S)Oc2cc(C)ccc2C(C)C)c1
CI
0
CC(O)CSP(=S)(Oc1ccccc1)Oc1ccccc1
CI
0
CCC(C)(C)c1ccc(OP(=S)(S)Oc2ccc(C(C)(C)CC)cc2)cc1
CI
0
CC(C)(C)c1ccc(OP(=S)(NN)Oc2ccc(C(C)(C)C)cc2)cc1
CI
0
CCOC(=O)OC(=S)N(C1CCCCC1)C1CCCCC1
CI
0
CNC(=O)N(C1CCCCC1)C1CCCCC1
CI
0
N#CC1CCCCC1NC1(C#N)CCCCC1
CI
0
C1CCC(NC2CCCCC2)CC1.CC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O
CI
0
N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
CI
0
Cc1cc(C(=C2C=CC(=N)C(S(=O)(=O)O)=C2)c2ccc(N)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c1N
CI
0
Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N
CI
0
CCN=C1C=CC(=C(c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C
CI
0
Cc1cc(S(=O)(=O)O)ccc1N=Nc1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c(C)c1
CI
0
O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)cc2)cc1
CI
0
Cc1cc(N=Nc2cc(S(=O)(=O)O)c(N)cc2N)ccc1N=Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
CI
0
CCN(CC)c1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)c(OCCO)c2)cc1.[NaH]
CI
0
O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
CI
0
O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
CI
0
O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
CI
0
COc1ccc(C(=O)C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
CI
0
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1
CI
0
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1
CI
0
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(Br)cc1C
CI
0
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(Br)c(C)c1
CI
0
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21
CI
0
O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21
CI
0
Cc1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(F)cc1O2
CI
0
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
CI
0
CC(C)C1(Cl)CCC2C3(C)CCCC(C)(C(=O)O)C3CC(Cl)C2(Cl)C1Cl
CI
0
COC(=O)C1(C)CCCC2(C)C3CC(CO)C(C(C)C)CC3CCC12
CI
0
C=CC1(C)CCC2(O)C(CCC3C(C)(COC(=O)CC(=O)OC)CCCC32C)C1
CI
0
C=CC1(C)CCC2(C)C(CCC3(C)C2CC(O)C(O)C3(C)O)C1
CI
0
O=C1c2ccccc2C(=O)N1Cc1ccccc1
CI
0
Nc1ccccc1CN1C(=O)c2ccccc2C1=O
CI
0
Nc1ccc([N+](=O)[O-])cc1CN1C(=O)c2ccccc2C1=O
CI
0
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
CM
1
Nc1nc(O)c2nn[nH]c2n1
CI
0
CCCCCCCCCCn1nnc2c(O)nc(N)nc21
CI
0
COc1nc(O)c2nn[nH]c2n1
CI
0
Oc1nc(Br)nc2[nH]nnc12
CI
0
S=C1NCCS1
CI
0
CC1(C)CNC(=S)S1
CI
0
CC1(C)CSC(=S)N1
CI
0
CC(=O)CC(=O)N1CCSC1=S
CI
0
O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nc3cccnc3[nH]2)c(SSc2cc(Cl)c(C(=O)Nc3ccccc3)cc2S(=O)(=O)Nc2nc3cccnc3[nH]2)cc1Cl
CM
1
O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nc3cccnc3[nH]2)c(SSc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3)cc2S(=O)(=O)Nc2nc3cccnc3[nH]2)cc1Cl
CI
0
Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nc4cccnc4[nH]3)c(SSc3cc(Cl)c(C(=O)Nc4ccc(C)cc4)cc3S(=O)(=O)Nc3nc4cccnc4[nH]3)cc2Cl)cc1
CI
0
CC1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2S)=NN1
CI
0
CC1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(Cl)cc2S)=NN1
CI
0
CC1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)cc2S)=NN1
CI
0
CCC1(CCCC=C(c2cc(Cl)c(OC)c(C(=O)OC)c2)c2cc(Cl)c(OC)c(C(=O)OC)c2)OCCO1
CI
0
CCC1(CCCC=C(c2cc(Cl)c(OC)c(CO)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1
CI
0
CCC1(CCCC=C(c2cc(Cl)c(OC)c(C=O)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1
CI
0
COC(=O)c1cc(C(=CCC(=O)NC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
CI
0
CC(C)CCCC(C)C1CCC2C3CCC4CC(NC(=O)CC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N
CM
1
COc1c(Cl)cc(C(=CCC(=O)NC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N
CI
0
FC(F)(Oc1ccccc1)c1nc2ccccc2o1
CI
0
Cc1cc(OC(F)(F)c2nc3ccccc3o2)cc(C)c1C
CM
1
Cc1cccc(C)c1OC(F)(F)c1nc2ccccc2o1
CI
0
CSC12c3cc(C)n(-c4ccccc4)c3CC(C)(C)CN1C(=O)C2Oc1ccccc1
CI
0
CSC12c3cc(C)n(-c4ccc(I)cc4)c3CC(C)(C)CN1C(=O)C2Oc1ccccc1
CI
0
CSC12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)C2Oc1ccccc1
CI
0
CC(C)(C)c1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(C(C)(C)C)cc(c1O)COC2
CI
0
Cc1cc2c(O)c(c1)COCc1cc(C)cc(c1O)COCc1cc(C)cc(c1O)COC2
CI
0
Oc1c2cc(Cl)cc1COCc1cc(Cl)cc(c1O)COCc1cc(Cl)cc(c1O)COC2
CI
0
COC1OC2CCN3C(=O)C(OC(=O)c4ccc([N+](=O)[O-])cc4)C1C23
CI
0
O=C(OC1C(=O)N2CCC3OC(O)C1C32)c1ccc([N+](=O)[O-])cc1
CI
0
CS(=O)(=O)c1ccc(C(=O)OC2C(=O)N3CCC4OC(O)C2C43)cc1
CI
0
CCOC(=O)C1ON2OC(OC3CCCC3(c3ccccc3)c3ccccc3)CC3OC(=O)C1C32
CI
0
CC(C)(C)OC(=O)C1ON2OC(OC3CCCC3(c3ccccc3)c3ccccc3)CC3OC(=O)C1C32
CI
0
CCOC(=O)C1ON2OC(OC3CCCC3(c3ccccc3)c3ccccc3)C(OC(C)=O)C3OC(=O)C1C32
CI
0
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1CCC(n2ccc(NC(=O)CCCCCCCCCCCCCCC)nc2=O)O1)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
CA
1
CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC)C(O)C2O)c(=O)n1
CM
1
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC)O2)c(=O)n1
CA
1