Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c4c3)cc2)no1
CM
1
ClC1=C(Cc2ccccc2)Cc2ccc3c(c21)CCC3
CI
0
COC(=O)c1ccccc1C1CN=NC12Cc1c(ccc3c1CCC3)C2=O
CI
0
O=C1OC(C2Cc3ccc4c(c3C2=O)CCC4)c2ccccc21
CI
0
O=C(CCCC1Cc2ccccc2C1=O)c1ccccc1
CI
0
ON=C1CCc2cc3c(cc21)CCC3
CI
0
O=C1c2ccccc2CC12Cc1ccc3c(c1C2)CCC3
CI
0
COC(=O)c1ccccc1CC1Cc2ccc3c(c2C1)CCC3
CI
0
COC(=O)C(Cc1ccc2c(c1)CCCC2)Cc1cc2c(cc1C(O)OC)CCC2
CI
0
CCCC(O)c1cn(C(NC(=O)c2ccccc2)P(=O)(OCC)OCC)nn1
CI
0
FC(F)(F)c1ccc2c(-c3cc[nH]c3)ccnc2c1
CI
0
CC(=O)OCC1OC(c2nc3ccccc3s2)=CC(OC(C)=O)C1OC(C)=O
CI
0
O=C(CCC(=O)OCC1OC(O)(CC2OC(CO)C(O)C(O)C2O)C(O)C1O)OCc1ccccc1
CI
0
Nc1nc(N)c2cc(-c3ccccc3)cnc2n1
CI
0
N#Cc1nc(-c2cccs2)oc1N
CI
0
N#CC1(C#N)NC(c2ccccc2)C(C#N)(C#N)NC1c1ccccc1
CI
0
CC(c1ccccc1F)=[N+]1[N-]C(N)=[S+][Pt-2]12[S+]=C(N)[N-][N+]2=C(C)c1ccccc1F
CI
0
CC(c1ccccc1F)=[N+]1[N-]C(SCc2ccccc2)=[S+][Pd-2]12[S+]=C(SCc1ccccc1)[N-][N+]2=C(C)c1ccccc1F
CI
0
C[PH]1(C)CC[PH](C)(C)[Fe-3]1(C#[O+])(C#[O+])C#[O+]
CI
0
CSc1cc(-c2ccccn2)nc(-c2ccccn2)c1
CI
0
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Mn+]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-]
CI
0
CC(C)N(C(C)C)P1O[PH]2(N(C(C)C)C(C)C)OP(N(C(C)C)C(C)C)O[PH](N(C(C)C)C(C)C)(O1)[W]2(C#[O+])(C#[O+])(C#[O+])C#[O+]
CI
0
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Zn-4]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-]
CI
0
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Cu-5]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-]
CI
0
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Ni-4]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-]
CI
0
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Co-4]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-]
CI
0
CC(NC(=O)CCS)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O
CI
0
CC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O
CI
0
CC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O
CI
0
Oc1c(C(O)c2ccccn2)ccc2ccccc12
CI
0
CC(=O)N1CC[N+](C)(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.[I-]
CI
0
O=S(=O)(N1CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCC1)C(F)(F)F
CI
0
O=S(=O)(N1CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCC1)C(F)(F)F
CI
0
N=C1NCC(CN2CCCCC2)O1
CI
0
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccccc2)c2ncccc21
CI
0
O=C(Cn1c(=O)ccn(C2OC(CO)C(O)C2F)c1=O)c1ccc(F)cc1
CI
0
O=c1ccn(C2OC(CO)C(O)C2F)c(=O)n1Cc1ccccc1
CI
0
COC1=C2CC(OC)(C#CC=CC#CC2O)CC1(C)C
CI
0
CC(C)(C)c1cc2c(OCC=Cc3ccccc3)c(c1)Cc1cc(C(C#N)(OCC=Cc3ccccc3)OCC=Cc3ccccc3)cc(c1OCC=Cc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC=Cc1ccccc1)Cc1cc(C(C#N)(OCC=Cc3ccccc3)OCC=Cc3ccccc3)cc(c1OCC=Cc1ccccc1)C2
CI
0
[Se]=P(c1ccccc1)(c1ccccc1)c1ccc(C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
CI
0
CCCCCCCCCCCCCCCCNc1ccn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)O2)c(=O)n1
CI
0
Cc1ncc2c(=O)c3c(oc2n1)c1ccccc1n3Cc1ccccc1
CI
0
O=C(CC1CCCN2CCCCC12)N1c2ccccc2Sc2ccc(Cl)cc21
CI
0
CC(Br)C(=O)N=[n+]1c2ccccc2nc2c3cccc4cccc(c43)[c-]21
CI
0
COC(=O)C1C=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n2c(=O)c3ccccc3c(=O)n21
CI
0
COC(=O)C1C=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n2c(=O)n(-c3ccccc3)c(=O)n21
CI
0
Nc1cc2ncnn2c(SCC(=O)NN=CC(Br)=Cc2ccccc2)n1
CI
0
COC(=O)C1CC2(C3C=CN(C(=O)C(F)(F)F)C=C3)c3ccccc3N(C(=O)C(F)(F)F)C2N1C(=O)OC
CI
0
CC1(C)CC(O)C(O)C23C(=O)OC(O)C2C(C=O)=CCC13
CI
0
C=C1C(=O)OC2CC(C=O)=CC3OC3C(COC(=O)C(C)C)=CCC12
CI
0
C=C1C(=O)OC2CC3(COC(C)=O)C=COC=C(COC(=O)C(C)C)C3CC12
CI
0
O=P(c1ccccc1)(c1ccccc1)C(NCc1ccccc1)c1ccc(F)cc1
CI
0
[CH2-][Pd-2]1([CH2-])[n+]2cccc3ccc4ccc[n+]1c4c32
CM
1
[CH2-][Pd-2]1([CH2-])[PH](c2ccccc2)(c2ccccc2)CCC[PH]1(c1ccccc1)c1ccccc1
CI
0
[CH2-][Pd-2]1([CH2-])[N+](C)(C)CC[N+]1(C)C
CI
0
Cc1n[nH]c(=O)n1N=Cc1ccncc1
CI
0
O=c1[nH]nc(-c2ccccc2)n1Nc1ccccc1
CI
0
O=c1[nH]nc(Cc2ccccc2)n1C1CCCC1
CI
0
O=c1[nH]nc(Cc2ccccc2)n1C1CC1
CI
0
CCc1n[nH]c(=O)n1-c1ccc2ccccc2c1
CI
0
O=c1[nH]nc(-c2ccccc2)n1-c1cccc([N+](=O)[O-])c1
CI
0
COC(=O)C1CN(C(=O)CCc2ccccc2)C(=O)N1C(=O)OCc1ccccc1
CI
0
COC(=O)C1CN(C(=O)c2ccccc2)C(=O)N1C(=O)OCc1ccccc1
CI
0
COC(=O)C1CN(C(C)=O)C(=O)N1C(=O)OCc1ccccc1
CI
0
COC(=O)C1CN(C(=O)CCc2ccccc2)C(=O)N1
CI
0
COC(=O)C1CN(C(=O)c2ccccc2)C(=O)N1
CI
0
CC#[N+][Rh+2]1234[O+]=C5N(C(=O)CCc6ccccc6)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(=O)CCc5ccccc5)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(=O)CCc2ccccc2)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(=O)CCc2ccccc2)CC1C(=O)OC
CI
0
CC#[N+][Rh+2]1234[O+]=C5N(C(=O)Cc6ccccc6)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(=O)Cc5ccccc5)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(=O)Cc2ccccc2)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(=O)Cc2ccccc2)CC1C(=O)OC
CM
1
CC#[N+][Rh+2]1234[O+]=C5N(C(=O)c6ccccc6)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(=O)c5ccccc5)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(=O)c2ccccc2)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(=O)c2ccccc2)CC1C(=O)OC
CM
1
CC#[N+][Rh+2]1234[O+]=C5N(C(C)=O)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(C)=O)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(C)=O)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(C)=O)CC1C(=O)OC
CI
0
CC#[N+][Rh+2]1234[O+]=C5OCC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1OCC(C(=O)OC)[NH+]12)([O+]=C1OCC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)OCC1C(=O)OC
CI
0
CC#[N+][Rh+2]1234[O+]=C5CCC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1CCC(C(=O)OC)[NH+]12)([O+]=C1CCC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)CCC1C(=O)OC
CI
0
Cc1csc2c(=O)n(C3OC(CO)C(O)C3O)c(=O)[nH]c12
CI
0
c1ccc(-c2csc3c2-n2cccc2C3N2CCCC2)cc1
CI
0
O=C1NC(=O)C(COCc2ccccc2)C2=C1SCCC2
CI
0
Oc1nc(O)c2c(n1)CC(c1ccccc1)S2
CI
0
CC(=O)OCCOCn1c2c(c(=S)[nH]c1=O)CCC2
CI
0
CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)CCC2
CI
0
O=c1[nH]c(=O)n(COCCO)c2ccsc12
CI
0
CN(C)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCC=C3C4CCC3N=N4)cn2C)cn1C
CI
0
CCOc1nc(-c2ccccc2)cc(-c2ccc(N3CCOCC3)cc2)c1C#N
CI
0
C=CC(C)(C)n1cc(C2=C3OC(=O)C(c4cn(C(C)(C)C=C)c5ccccc45)=C3OC2=O)c2ccccc21
CI
0
C=C(NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1nc(oc1C)C(=C)NC(=O)C(C(C)(C)O)NC(=O)C(=C)NC(=O)c1coc(n1)C(=CC)NC(=O)C(C(C)O)NC(=O)c1csc-2n1)C(N)=O
CI
0
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=O)CCCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccco3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
CC(C)=CCN1c2ccccc2C2(CC=C(C)C)CCN(C)C12
CI
0
O=S(=O)(O)c1cc(NC(=S)c2ccc3cccnc3c2O)ccc1C=Cc1ccc(NC(=S)c2ccc3cccnc3c2O)cc1S(=O)(=O)O.[NaH]
CM
1
CCCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=NO
CI
0
O=S(Nc1ccccc1)c1ccccc1Oc1ccccc1
CI
0
COc1ccc(NS(=O)C2CCCCC2)cc1
CI
0
COc1ccc(NS(=O)CCCc2ccccc2)cc1
CI
0
O=S(Nc1ccccc1)c1ccc(N2CCOCC2)cc1
CI
0
Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2nnc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c3[N+](=O)[O-])s2)c1[N+](=O)[O-]
CI
0
O=[N+]([O-])c1ccc(Sc2nnc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)c([N+](=O)[O-])c1
CI
0
O=[N+]([O-])c1cc([N+](=O)[O-])c(-[c-]2nc(Cl)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2=O)c([N+](=O)[O-])c1
CI
0
N#CC1(C#N)NC(c2cccs2)C(C#N)(C#N)NC1c1cccs1
CI
0
O=P1(Oc2ccccc2)OCC2SC(c3ccccc3)CC2O1
CI
0
OCC1SC(c2ccccc2)CC1O
CI
0
N#CC(=Cc1cc(O)c(O)c(I)c1)C(=O)NCCCc1ccccc1
CI
0
N#CC(=Cc1ccc(O)c(O)c1)C(=S)NCc1ccccc1
CI
0