SMILES stringlengths 14 97 | Ki float64 -4.67 1.44 |
|---|---|
O=S1(=O)c2ccccc2CCC12CCN(Cc1ccccc1)CC2 | -1.30103 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccsc4)CC3)OC2=O)cc1 | -1.531479 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 | -1.278754 |
CNC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -2.230449 |
OCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -0.752816 |
COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -0.11059 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(OC)c(OC)c4)CC3)OC2=O)cc1 | -1.255273 |
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OC(F)(F)F)cc1 | -0 |
CCOC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -2.262451 |
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | -3.929419 |
OCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -0.861534 |
OCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -0.854913 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(C)cc4)CC3)OC2=O)cc1 | -1.278754 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4cccs4)CC3)OC2=O)cc1 | -1.612784 |
COc1ccc(N2C[C@H](CN3CC=C(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 | -2.230449 |
COc1ccc(N2C[C@H](CN3CCC(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 | -1.278754 |
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(F)cc1 | -1.20412 |
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(O)cc1 | -1.380211 |
N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -0.338456 |
N#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -0.187521 |
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC | -1.740363 |
OC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -0.33646 |
OCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -1.103804 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)CCO5)CC3)OC2=O)cc1 | -1.230449 |
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccccc1 | -0.69897 |
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OCC2CC2)cc1 | -0.30103 |
CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -1.068186 |
CC(=O)Oc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 | -2.39794 |
CCOC(=O)C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -0.969882 |
c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1 | 0.208801 |
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | -0.729547 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCCO5)CC3)OC2=O)cc1 | -1.491362 |
O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(Cl)cc1 | -0.477121 |
COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -0.056905 |
N#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -1.201397 |
OC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -0.865104 |
CCOC(=O)C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -0.951823 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)OC2=O)cc1 | -1.176091 |
N#CCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -0.334454 |
c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1 | 0.264082 |
O[S+]1c2ccccc2CCC12CCN(Cc1ccccc1)CC2 | -1.39794 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OC4(CCCC4)O5)CC3)OC2=O)cc1 | -1.792392 |
CNCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -2.170262 |
CCOC(=O)CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 | -1.178977 |
O=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 | -1.741152 |
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OC(C)(C)O5)CC3)OC2=O)cc1 | -1.20412 |
CCOc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 | -1.176091 |
O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2 | -0.146128 |
O=C(Cc1c[nH]cn1)NC1CCN(Cc2ccccc2)CC1 | -2.395082 |
O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1 | -2.371991 |
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C | -3.945961 |
O=C(Cc1ccccc1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 | -2.150327 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 | -1.280351 |
COc1ccc2c(c1)C(CC(=O)NC1CCN(Cc3ccccc3)CC1)CC2=O | -2.475032 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(F)cc2)CC1 | -0.818885 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(I)cc2)CC1 | -0.955688 |
O=C(Cc1cccc(Br)c1)NC1CCN(Cc2cccc(I)c2)CC1 | -0.542825 |
C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1 | -1.511883 |
O=C(Cc1ccc(I)cc1)NC1CCN(Cc2ccccc2)CC1 | -1.140508 |
OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 | -2.570543 |
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | -2.502427 |
O=C(Nc1cccc2ccccc12)NC1CCN(Cc2ccccc2)CC1 | -1.35526 |
O=C(Cc1c[nH]c2ccc(Br)cc12)NC1CCN(Cc2ccccc2)CC1 | -1.715502 |
C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1 | -1.045323 |
C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1CCCc1ccccc1 | -2.017033 |
C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1 | -2.139879 |
O=C(Cc1ccc2ccccc2c1)NC1CCN(Cc2ccccc2)CC1 | -1.790778 |
O=C(Cc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1 | -1.037426 |
O=C(Cc1cccc2ccccc12)NC1CCN(Cc2ccccc2)CC1 | -0.666518 |
O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccc(F)cc2)CC1 | -0.082785 |
C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1C | -2.741939 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1 | -0.799341 |
O=C(Cc1cccc(F)c1)NC1CCN(Cc2cccc(I)c2)CC1 | -0.632457 |
O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1 | -2.474901 |
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 | -1.290035 |
O=C(Cc1cccs1)NC1CCN(Cc2ccccc2)CC1 | -0.594393 |
O=C(Cc1ccccc1F)NC1CCN(Cc2ccc(I)cc2)CC1 | -0.623249 |
O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccc(F)cc2)CC1 | -0.741152 |
O=C(Cc1ccccc1F)NC1CCN(Cc2ccc(F)cc2)CC1 | -0.498311 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | -1.939769 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 | -0.598791 |
C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1 | -2.093422 |
COc1ccc2[nH]cc(CC(=O)NC3CCN(Cc4ccccc4)CC3)c2c1 | -2.098332 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1 | -1.378034 |
O=C(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1 | -0.857332 |
O=C(Cc1ccccc1F)NC1CCN(Cc2cccc(I)c2)CC1 | -1.187803 |
O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccc(I)cc2)CC1 | -0.506505 |
C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCCc1ccccc1 | -1.987666 |
C[C@@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@@H](C)N1 | -2.775246 |
Fc1ccc(N(CCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | -1.820858 |
O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccc(F)cc2)CC1 | -0.060698 |
Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 | -1.117271 |
O=C(Cc1ccccc1)NC1CCN(Cc2cccc(I)c2)CC1 | -0.829304 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2F)CC1 | -1.006894 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2I)CC1 | -2.540204 |
O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1 | -1.667453 |
O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1 | -2.429994 |
O=C(Cc1ccccc1)NC1CCN(Cc2cccc(F)c2)CC1 | -0.914872 |
O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccc(I)cc2)CC1 | -0.25042 |
O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1 | -0.591065 |
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