SMILES stringlengths 14 100 | Ki float64 -5 2 |
|---|---|
O=c1[nH]c(CNCCc2ccccc2)nc2c1sc1ccc(Br)cc12 | -1.633468 |
CCCc1cn(-c2ccc3[nH]ncc3c2)nn1 | -3.922154 |
c1cc2[nH]ncc2cc1-c1c[nH]nn1 | -3.346157 |
Clc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1 | -3.618362 |
Clc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1 | -4.57802 |
Fc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1 | -4.006594 |
Fc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1 | -4.079181 |
Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1Cl | -4.307646 |
Clc1ccc(Cl)c(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1 | -4.556303 |
Clc1cc(Cl)cc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1 | -4.618446 |
Nc1n[nH]c2ccc(-c3cc(Cc4ccccc4)no3)cc12 | -3.712229 |
CNC(=O)c1cc(-c2ccc3[nH]ncc3c2)on1 | -3.566437 |
c1ccc(-c2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1 | -2.5302 |
Cc1nc(-c2ccc3[nH]ncc3c2)cs1 | -3.618676 |
Nc1nc(-c2ccc3[nH]ncc3c2)cs1 | -3.462248 |
CCNc1nc(-c2ccc3[nH]ncc3c2)cs1 | -3.29048 |
c1ccn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2c1 | -3.363048 |
c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2cn1 | -3.266232 |
c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2s1 | -3.111263 |
CSc1nc(Nc2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1 | -3.812913 |
CSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1 | -4.060698 |
CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1 | -3.819544 |
NC(COc1cc(C=Cc2ccncc2)cnc1Cl)Cc1c[nH]c2ccccc12 | -3.400001 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CC(C)(C)N)cnc(N)c34)cc2)c1 | -3.5 |
OCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -3.199999 |
Cn1cc(C(CN)c2cncc(C=Cc3ccncc3)c2)c2ccccc21 | -3.9 |
CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12 | -3.400001 |
C=CCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -2.900001 |
COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12 | -3.8 |
N#Cc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1 | -3.6 |
O=C(O)c1cc2c(-c3ccccc3)cncc2s1 | -2.900001 |
CCNC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -3 |
O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccccc1 | -2.600003 |
O=c1[nH]sc2c1c(=O)c1cc(F)c(NCc3ccccc3)c(F)c1n2C1CC1 | -2.099991 |
O=c1[nH]c2sccc2c2nc(-c3ccncc3)nn12 | -2.900001 |
Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1 | -2.200002 |
COc1cccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)c1 | -3.299999 |
Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12 | -2 |
Nc1nnc(-c2cc3c(Oc4ccc(Cl)cc4)cncc3s2)o1 | -2.900001 |
COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(Cl)c5o4)cc3)c3c(N)ncnc32)CC1 | -2.900001 |
O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | -1.899985 |
Nc1cc(=O)[nH]n1-c1ccccn1 | -4.7 |
NCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c1 | -3.8 |
CC(=NNC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1 | -2.200002 |
CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 | -1.299943 |
O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cc(F)ccc1F | -3.6 |
NC(=O)c1cc2c(-c3ccc(F)cc3F)cncc2s1 | -2.900001 |
COc1cc(C=C(C#N)c2n[nH]c(N)c2C#N)ccc1O | -2.400002 |
CNC(=O)c1cc(-c2ccccc2)[nH]n1 | -4.9 |
CC(C)(CN)CNc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1 | -2.400002 |
CN(C)C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 | -3.9 |
COc1ccc(-c2ccc(N)cc2)c2cnoc12 | -4.1 |
O=C(O)c1ccccc1Nc1ccnc(NCc2cccc(O)c2)n1 | -3.299999 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | -3.299999 |
OCCC(Nc1nc2ccc(-c3ccncc3)cc2s1)c1ccccc1 | -3.7 |
CCCCCCCCCCCCOc1ccc(NC(=N)N)cc1NC(=N)N | -3.100002 |
O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1 | -3.400001 |
COc1ccccc1NC(=O)c1cnn2c(-c3ccccc3)ccnc12 | -3.7 |
N#Cc1c(O)[nH]c(=O)c2c(=N)oc3ccc(Cl)cc3c12 | -2.900001 |
O=C(C=Cc1ccc(Br)cc1)Nc1cccc2cnccc12 | -3.400001 |
CCOC(=O)c1c(C)n(-c2ccc(I)cc2)c2c1cc(O)c1ccccc12 | -3.7 |
CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 | -3.100002 |
Cc1ccccc1NC(=O)Nc1ccc(NC(=O)c2csc3ncnc(N)c23)cc1 | -3.9 |
N=C(N)Cc1cccc(-c2nc3ccccc3[nH]2)c1 | -3.7 |
Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | -3.8 |
CSc1nn(-c2ccccn2)c(N)c1C(N)=O | -3.6 |
Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C | -3.6 |
COc1ccc(OC)c(Nc2ccc3nnc(-c4ccccc4)n3n2)c1 | -2.700002 |
O=c1[nH]cnc2c(-c3ccccc3)c(C(F)(F)F)sc12 | -3.100002 |
c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1 | -4.2 |
CC(=O)Nc1c(C(N)=O)sc2ccc(Cl)c(Cl)c12 | -3.199999 |
NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1 | -2.700002 |
NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1 | -3.299999 |
c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5cn(Cc6ccccc6)nn5)c4c3)nn2)cc1 | -2.600003 |
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1 | -2.600003 |
Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | -1.800029 |
OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -3 |
c1ccc(Nc2ncnc3ccccc23)cc1 | -4.4 |
Cc1nc2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2nc1C | -3.9 |
OC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12 | -3.9 |
CC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(C)(=O)=O | -3.7 |
COc1ccccc1C(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 | -2.700002 |
CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21 | -3 |
OCCNc1cc2cc(-c3cccnc3)ccc2cn1 | -3.9 |
NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1 | -3.5 |
CCOC(=O)Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1 | -3.100002 |
Nc1ncnc2c1C(=O)Nc1ccccc1N2 | -4.8 |
O=C1CCCc2oc3cc(C(F)(F)F)ccc3c(=O)c21 | -2.099991 |
Clc1cc2nn[nH]c2cc1Cl | -3.8 |
CCc1nc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O | -3 |
COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2 | -3.6 |
c1ccc2c(c1)Cc1c[nH]nc1-2 | -4.9 |
O=CN(O)C(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(O)cc1 | -3.400001 |
Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(C#N)ccc21 | -3.100002 |
CCCCNc1n[s+](O)nc1Nc1ccc(F)cc1 | -2.600003 |
NC(=O)c1cc2c(-c3ccc(Br)cc3)cncc2s1 | -3.5 |
Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1F | -1 |
O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccc(F)cc3)cnn12 | -1.700011 |
COc1cc(C=C2SC(=O)NC2=O)ccc1O | -2.200002 |
NCCOc1cncc(C=Cc2ccncc2)c1 | -3.6 |
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