SMILES stringlengths 17 217 | Ki float64 -4.86 1.7 |
|---|---|
CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 | -2.161368 |
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O | -1.556303 |
c1ccc(N2CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1 | -3.383815 |
Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1 | -1.752048 |
O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O | -2.633468 |
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2 | 0.045757 |
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1Cc1ccccc1-2 | -2.230449 |
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2 | -0.146128 |
O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1 | -2.771808 |
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1 | -2.44248 |
COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1 | -2.900001 |
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O | -0.535716 |
COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1 | -2.300008 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 | -3.730782 |
O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)Cc1ccccc1-2 | -3.164353 |
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2 | -2.041393 |
O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1 | -0.732394 |
OC1CCc2c(c3ccccc3n2CCCN2CCN(c3ccccc3)CC2)C1 | -3.603144 |
CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2 | -2.342423 |
c1ccc(CN2CCN(c3cccc4[nH]cnc34)CC2)cc1 | -2.939769 |
Fc1ccc(C(OCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccc(F)cc2)cc1 | -2.330414 |
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21 | -1.278754 |
O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1 | -0.892095 |
Fc1ccc(C(OCCOC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1 | -3.401401 |
O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1 | -0.612784 |
O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21 | -2.531479 |
Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1 | -1.460898 |
c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1 | -1.549003 |
CN1C2CCC1CC(OC1c3ccccc3Cc3ccccc31)C2 | -2.285557 |
CCN(CC)CCOCCOC1(c2ccccc2)CCCC1 | -3.78533 |
Fc1ccc(C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1 | -1.139879 |
C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 | -2.113943 |
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21 | -1.380211 |
Brc1ccc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c12 | -1.748188 |
FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1 | -1.167317 |
Clc1cccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)c1 | -1.861534 |
O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O | -1.447158 |
Clc1ccc2[nH]ccc2c1N1CCN(Cc2ccccc2)CC1 | -1.979093 |
O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1Cc1ccccc1-2 | -2.633468 |
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1 | -2.049218 |
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1 | -1.725912 |
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1 | -1.801404 |
CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C1 | -1.963788 |
CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1 | -3.115611 |
COc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1 | -2.428135 |
N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1 | -2.717671 |
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 | -2.247973 |
CCCN1CCC[C@@H](c2cccc(Br)c2)C1 | -2.232996 |
CCCN1CCC[C@@H](c2cccc(CC#N)c2)C1 | -2.706718 |
CCN1CCC[C@@H](c2cccc(C#N)c2)C1 | -2.710963 |
O=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F | -1.278754 |
CCc1sccc1N1CCC[C@@H](c2cccc(C#N)c2)C1 | -1.748188 |
Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1 | -2.576341 |
N#Cc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1 | -2.778151 |
CCCN1CCC[C@@H](c2ccccc2)C1 | -2.890421 |
CCCc1cccc([C@@H]2CCCN(CCC)C2)c1 | -1.934498 |
CCCN1CCC[C@@H](c2cccc(SC)c2)C1 | -2.143015 |
CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1 | -2.230449 |
Cc1cccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)c1 | -2.666518 |
CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1 | -2.428135 |
C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1 | -1.220108 |
CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1 | -1.892095 |
CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C1 | -3.055378 |
CCCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21 | -1.78533 |
N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1 | -1.556303 |
Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccc(O)cc4)C3)CC2)cc1 | -0.531479 |
CCCN1CCC[C@@H](c2cccc(C)c2)C1 | -2.758155 |
CCCN1CCC[C@@H](c2cccc(CO)c2)C1 | -3.16465 |
N#Cc1cccc([C@@H]2CCCNC2)c1 | -2.800029 |
Cc1ccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)cc1 | -1.690196 |
C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1 | -2.818226 |
CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1 | -2.528917 |
CN1CCC[C@@H](c2cccc(C#N)c2)C1 | -3.245266 |
COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1 | -2.240549 |
CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1 | -2.990339 |
N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1 | -1.770852 |
CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1 | -1.832509 |
CCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1 | -3.150449 |
Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccccc4)C3)CC2)cc1 | -1.753583 |
COc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1 | -3.394452 |
N#Cc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1 | -3.356026 |
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1 | -1.819544 |
CCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1 | -3.332438 |
CCCN1CCC[C@@H](c2ccccc2OS(=O)(=O)C(F)(F)F)C1 | -3.493179 |
CCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1 | -2.021189 |
COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1 | -3.161368 |
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1cccc(Cl)c1 | -2.561101 |
C#Cc1cccc([C@@H]2CCCN(CCC)C2)c1 | -2.5302 |
Oc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1 | 0.283997 |
CCCN1CCC[C@@H](c2cccc(C=O)c2)C1 | -1.919078 |
COc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1 | -3.392697 |
Clc1ccc(N2CCN(Cc3cccn4nccc34)CC2)cc1 | -4.079181 |
Clc1ccc(N2CCN(Cc3cccc4ccnn34)CC2)cc1 | -4 |
Clc1ccc(N2CCN(Cc3ccc4ccnn4c3)CC2)cc1 | -3.690196 |
CN[C@@H]1Cc2cccc3ncn(c23)C1 | -3.390759 |
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | -0.347857 |
CCOC(=O)c1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12 | -4.079181 |
CN(C)[C@@H]1Cc2cccc3ncn(c23)C1 | -3.469527 |
CN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1 | -3.285332 |
OCc1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12 | -4.361728 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.