SMILES stringlengths 14 97 | Ki float64 -4.67 1.44 |
|---|---|
COc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1OC | -2.546543 |
COc1cc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1 | -2.082785 |
C(#Cc1ccccc1)COCC1CCN(Cc2ccccc2)CC1 | -0.60206 |
O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 | -0.389166 |
O=C(Cc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1 | -0.624282 |
O=C(Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 | -0.535294 |
O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1 | -1.152288 |
COc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | -1.822168 |
COc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c(OC)c1 | -1.478566 |
CC1C2Cc3ccc(NS(C)(=O)=O)cc3C1(C)CCN2Cc1ccccc1 | -1.017033 |
O=C(Cc1cc(F)cc(F)c1)NC1CCN(Cc2ccccc2)CC1 | -0.882525 |
COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(CC4CC4)CC[C@@]231 | -2.643453 |
CC1C2Cc3ccc(I)cc3C1(C)CCN2Cc1ccccc1 | -2.115943 |
O=C(Cc1ccc(F)c(F)c1)NC1CCN(Cc2ccccc2)CC1 | -0.501059 |
C(=C/c1ccccc1)\COCC1CCN(CC2CC2)CC1 | -0.69897 |
C(#Cc1ccccc1)COCCC1CCN(CC2CC2)CC1 | -0 |
O=C(Cc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1 | -0.488551 |
O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 | -0.810233 |
O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1 | -2.041393 |
O=C(Cc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1 | -0.864511 |
COc1cccc(C(O)CNC2CCN(Cc3ccccc3)CC2)c1OC | -1.506505 |
Fc1ccc(/C=C/COCC2CCN(Cc3ccccc3)CC2)cc1 | -1.079181 |
CC(C)CCN1CCC2(C)c3cc(F)ccc3CC1C2C | -0.670246 |
C(=C/c1ccccc1)\COCC1CCN(CCc2ccccc2)CC1 | -0.69897 |
CSc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | -1.805501 |
C(/C=C/c1ccccc1)=C\OCC1CCN(Cc2ccccc2)CC1 | -2.326336 |
COc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1 | -1.488551 |
O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | -0.146128 |
C/C=C/CN1CCC(COC/C=C/c2ccccc2)CC1 | -0.90309 |
FC(F)(F)c1ccc(/C=C/COCC2CCN(Cc3ccccc3)CC2)cc1 | -1.447158 |
Fc1ccc(CCN2CCC(CCOCC#Cc3ccccc3)CC2)cc1 | -1.255273 |
O=C(Cc1ccccc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1 | -1.429752 |
CC1C2CC3=C(CC(=O)C=C3)C1(C)CCN2Cc1ccccc1 | -1.053078 |
O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1 | -0.658965 |
O=C(Cc1ccccc1C(F)(F)F)NC1CCN(Cc2ccccc2)CC1 | -0.939519 |
COc1cc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC | -1.90309 |
C(#Cc1ccccc1)COC1CCN(CCc2ccccc2)CC1 | -0.60206 |
O=C(Cc1ccccc1F)NC1CCN(Cc2ccccc2)CC1 | -0.553883 |
CSc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | -1.432969 |
CC(=O)Nc1ccc2c(c1)C1(C)CCN(Cc3ccccc3)C(C2)C1C | -0.754348 |
O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1 | -0.598791 |
O=C(Cc1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1 | -0.763428 |
O=C(Cc1ccc(O)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | -1.376577 |
C(#Cc1ccccc1)COCCC1CCN(CCc2ccccc2)CC1 | -0.845098 |
CC1C2Cc3ccc(N)cc3C1(C)CCN2Cc1ccccc1 | -0.167317 |
O=C(Cc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 | -0.984977 |
O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1 | 0.060481 |
O=C(Cc1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccccc2)CC1 | -0.992995 |
COc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231 | -2.612784 |
CC1C2Cc3ccc(N(C)C)cc3C1(C)CCN2Cc1ccccc1 | -0.243038 |
Nc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | -2.672098 |
Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@]213 | -1.322219 |
CC1C2Cc3ccccc3C1(C)CCN2C | -2.683047 |
O=C(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1 | -2.457125 |
C=CCN1CCC2(C)c3ccccc3CC1C2C | -1.916454 |
CC1C2Cc3ccc(Br)cc3C1(C)CCN2Cc1ccccc1 | -1.267172 |
O=C(Cc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 | -0.593286 |
O=C(Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1 | -1.255273 |
O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1 | -1.274158 |
COc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1 | -1.021189 |
COc1ccc(OC)c(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1 | -1.63749 |
C(=C/c1ccccc1)\COCC1CCN(Cc2cccc3ccccc23)CC1 | -0.90309 |
C(COCC1CCN(Cc2ccccc2)CC1)=C(c1ccccc1)c1ccccc1 | -1.342423 |
O=C(Cc1ccc(F)cc1F)NC1CCN(Cc2ccccc2)CC1 | -0.587711 |
CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2 | -1.451018 |
COc1cccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)c1 | -0.817345 |
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 | -2.541579 |
COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1 | -0.97174 |
COc1c(C(=O)NC2CCN(C3CCCCCC3)CC2)cc(Br)c2ccccc12 | -0.041393 |
COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1 | -2.146851 |
COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCCC2)cc(Br)c2ccccc12 | -1.982271 |
CNCC[C@@]12CCCC[C@@H]1C=Cc1ccc(OC)cc12 | -2.658965 |
CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(I)c3)C1C2 | -0.209515 |
CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)C1C2 | -1.794488 |
COc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Br)c2ccccc12 | -0.748188 |
COc1c(C(=O)NC2CCN(C3C4CCCC3CCC4)CC2)cc(Br)c2ccccc12 | -0.278754 |
COc1c(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc(Br)c2ccccc12 | -1.869232 |
COc1c(C(=O)NC2CCN(C3CCCCC3)CC2)cc(Br)c2ccccc12 | -0.041393 |
COc1ccc2c(c1)[C@]1(CCN(C)CCO)CCCC[C@@H]1C=C2 | -2.206826 |
COc1c(C(=O)NC2CCN(C3CCCC3)CC2)cc(Br)c2ccccc12 | -0.079181 |
COc1c(C(=O)NC[C@@H]2CCCN2C2C3CCCC2CCC3)cc(Br)c2ccccc12 | -1.222716 |
COc1ccc2c(c1)[C@]1(CCN(C)CC(=O)OC(C)(C)C)CCCC[C@@H]1C=C2 | -2.571709 |
CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(I)cc3)C1C2 | -0.232996 |
COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCC2)cc(Br)c2ccccc12 | -1.838849 |
COc1c(C(=O)NC2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)CC2)cc(Br)c2ccccc12 | -2.082785 |
CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)C1C2 | -1.220108 |
O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O | -1.78533 |
O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1 | -2.103804 |
COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1 | -3.632963 |
O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1 | -1.330414 |
O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1 | -1.963788 |
O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1 | -2.095866 |
C1=C(CCCN2CCN(Cc3ccccc3)CC2)c2ccccc2CC1 | -1.819544 |
C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1 | -0.434569 |
c1ccc(CCCN2CCN(c3ccc4ccccc4c3)CC2)cc1 | -0.447158 |
COc1ccc2c(c1)C(CCCN1CCNCC1)CCC2 | -2.431364 |
FC(F)(F)c1cccc(N2CCN(CCCCc3ccccc3)CC2)c1 | -0.732394 |
c1ccc(C2CCNCC2)cc1 | -3.296665 |
Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1 | -1.283301 |
C1=C(c2cccs2)CCN(CCCCc2ccncc2)C1 | -0.32838 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.