Molecule name stringlengths 12 12 | SMILES stringlengths 30 189 | MDR1-MDCKII float64 0 35.7 |
|---|---|---|
ASAP-0016778 | NCC1=CC=CC(NC(=O)CN(C(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 | 0.899 |
ASAP-0016768 | CC1=CC(C2=CC=C([C@H](NC(=O)OCC3=CC=CC=C3)C(=O)NC3=CC=CC(CN)=C3)C=C2)=CS1 | 1.19 |
ASAP-0016672 | O=C(NC1=CC=C2OCOC2=C1)NC1=CNC(=O)C2=CC=CC=C12 | 1.8 |
ASAP-0016664 | O=C1NC(=O)[C@H](CC2=CC=CC(Cl)=C2)C2=CC=CC=C12 | 8.65 |
ASAP-0016806 | NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1 | 2.11 |
ASAP-0016554 | NCC1=CC=CC(NC(=O)C[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 | 1.04 |
ASAP-0016485 | O=C(CC1=CNN=C1)NC1=CNC(=O)C2=CC=CC=C12 | 1.05 |
ASAP-0016445 | CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=C(F)C=C23)=NO1 | 7.03 |
ASAP-0016345 | O=C1C2=CC=CC=C2[C@H](CC2=CC=C(O)C=C2)C(=O)N1CC1=CC=C2OCOC2=C1 | 4.32 |
ASAP-0016386 | NCC1=CC=CC(CNC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 | 1.44 |
ASAP-0016242 | NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C(C2CCC2)C2CCC2)=C1 | 1.6 |
ASAP-0016236 | C1=CC=C2SC(C3CCN(CC4=CNC5=CC=CC=C45)CC3)=NC2=C1 | 5.82 |
ASAP-0016164 | COC1=CC=C(CNC(=O)NC2=CNC(=O)C3=CC=NC=C23)C=N1 | 1.31 |
ASAP-0016130 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC(Cl)=CC=C12 | 1.53 |
ASAP-0016121 | NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2CCCCC2)=C1 | 1.58 |
ASAP-0016304 | CC1=NOC(CCCOC2=C(C)C=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=C1 | 1.42 |
ASAP-0015907 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=CN=C12 | 2.8 |
ASAP-0015912 | COC1=CC=CC=C1NC(=O)NC1=CNC(=O)C2=CC=CC=C12 | 3.17 |
ASAP-0015925 | CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1 | 6.11 |
ASAP-0015920 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=C(F)C=C12 | 1.54 |
ASAP-0014722 | C[C@H](C(=O)O)[C@@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 | 0.682 |
ASAP-0015892 | CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC1=CC=C(CN)C=C1)C1=CC=C(OCC2=CC=CC=C2)C=C1 | 0.833 |
ASAP-0015682 | O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1 | 4.01 |
ASAP-0015381 | COC1=CC=C([C@H](CC2=NN=NN2)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 | 1.07 |
ASAP-0015396 | C1=CC=C2C(CN3CCC(C4=CNC5=CC=CN=C45)CC3)=CNC2=C1 | 4.6 |
ASAP-0015355 | COC1=CC(CC2=C(C)ON=C2C2=CC=C(F)C=C2)=NC(N2CCNCC2)=N1 | 4.78 |
ASAP-0015367 | NCC1=CC=CC(NC(=O)[C@@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 | 1.53 |
ASAP-0015169 | NC1=NN=C2C=CC(C3=CC=C4NC(=O)CNC4=C3)=CN12 | 1.66 |
ASAP-0014994 | CNC(=O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1 | 4.91 |
ASAP-0014913 | CN1C=C(NC(=O)NCC2=CC=CC=N2)C2=CN=CC=C2C1=O | 1.57 |
ASAP-0012944 | O=C(/C=C/C1=CC=CC=C1)C(=O)N1CCN(CCC2=CC=CC=C2)CC1 | 3 |
ASAP-0014807 | CC1=NC=CN1C[C@H](C)CNC(=O)C1=CC=C2COB(O)C2=C1 | 1.3 |
ASAP-0014822 | C[C@H]1CN(C[C@H](O)CNC(=O)C2=CC=C3COB(O)C3=C2)CCO1 | 0.8 |
ASAP-0014818 | CN1CCN(C)[C@H](CNC(=O)C2=CC=C3COB(O)C3=C2)C1 | 1 |
ASAP-0014817 | O=C(C1=CC=C2COB(O)C2=C1)N1CCN[C@H](C2=CC=CC=C2)C1 | 5.2 |
ASAP-0014813 | O=C(C[C@H]1CCN2C=NC=C2C1)NC1=CC=CC(B(O)O)=C1 | 3.6 |
ASAP-0014761 | CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=CC=C23)=NO1 | 5.37 |
ASAP-0014724 | CN1CC[C@H](NC(=O)C2=CC=CC(B(O)O)=C2)[C@H]1C1=CC=C(Cl)C=C1 | 14.9 |
ASAP-0014734 | CN(C(=O)C1=CC=C2COB(O)C2=C1)[C@H]1CCN(C2CC2)C1 | 12 |
ASAP-0014739 | O=C(NC1=CC=CC(B(O)O)=C1)[C@H]1CCN2CCC[C@H]2C1 | 3.3 |
ASAP-0014731 | O=C(NC1=CC=CC(B(O)O)=C1)[C@H]1CCN(CC2=CC=CC=C2)C1 | 13.5 |
ASAP-0014809 | CN(C)C[C@H]1C[C@H](NC(=O)C2=CC=C3COB(O)C3=C2)C1 | 0.9 |
ASAP-0014613 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN=C1)C(=O)C1=CC=C(F)C=C12 | 1 |
ASAP-0014544 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=C(Cl)N=N2)C2=CC(Cl)=CC=C2C1=O | 0.5 |
ASAP-0013892 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=CS2)C2=CC(Cl)=CC=C2C1=O | 0.6 |
ASAP-0013898 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCN(S(C)(=O)=O)CC1)C(=O)C1=CC=C(Cl)C=C12 | 1.33 |
ASAP-0013925 | O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CCN1CCOCC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=CC=N1 | 1.17 |
ASAP-0013827 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 2.9 |
ASAP-0013814 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=C(C)N=CS2)C2=CC(Cl)=CC=C2C1=O | 0.6 |
ASAP-0013824 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 2.7 |
ASAP-0013833 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 2.05 |
ASAP-0013837 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 1.62 |
ASAP-0013747 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 0.555 |
ASAP-0013744 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 1.17 |
ASAP-0013717 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)NC)C2=CC(Cl)=CC=C2C1=O | 0.142 |
ASAP-0013646 | COC1=CC=C(C(=O)NC2=CC=CC(/C=C3/C(=O)NC(=O)C4=CC=CC=C34)=C2)C=C1 | 2.33 |
ASAP-0013722 | CC1=NOC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=C1 | 12.5 |
ASAP-0013721 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN=NN1C)C(=O)C1=CC=C(F)C=C12 | 3.02 |
ASAP-0013720 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CN1C)C(=O)C1=CC=C(F)C=C12 | 6.7 |
ASAP-0013719 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC#N)C(=O)C1=CC=C(F)C=C12 | 8.26 |
ASAP-0013718 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2N=CN=N2)C2=CC(Cl)=CC=C2C1=O | 0.29 |
ASAP-0013716 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=C(C)S2)C2=CC(Cl)=CC=C2C1=O | 0.371 |
ASAP-0013398 | CCN1N=CC=C1CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O | 16.5 |
ASAP-0013413 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN1C)C(=O)C1=CC=C(F)C=C12 | 6.24 |
ASAP-0013412 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNN=N1)C(=O)C1=CC=C(F)C=C12 | 1.97 |
ASAP-0013405 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2C=CC=N2)C2=CC(Cl)=CC=C2C1=O | 0.612 |
ASAP-0013407 | CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O | 0.669 |
ASAP-0013414 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=COC=N1)C(=O)C1=CC=C(F)C=C12 | 11.9 |
ASAP-0013423 | CC1=CN=C(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)C=N1 | 12.6 |
ASAP-0013303 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)NC)C2=CC(F)=CC=C2C1=O | 0.9 |
ASAP-0013302 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)N(C)C)C2=CC(Cl)=CC=C2C1=O | 1 |
ASAP-0013311 | CN1N=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 | 8.2 |
ASAP-0013308 | CN1C=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 | 3.2 |
ASAP-0013306 | CN1C=CC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 | 10.9 |
ASAP-0013313 | CN1N=NN=C1CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O | 5.7 |
ASAP-0013310 | CN1N=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 | 10.5 |
ASAP-0013309 | CN1C=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 | 4.2 |
ASAP-0013307 | CN1C=CC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 | 10.2 |
ASAP-0013305 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NNC=N1)C(=O)C1=CC=C(F)C=C12 | 1.6 |
ASAP-0013304 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC(O)=NC=N1)C(=O)C1=CC=C(F)C=C12 | 1 |
ASAP-0013300 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=NC=N2)C2=CC(Cl)=CC=C2C1=O | 2.1 |
ASAP-0013301 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=CC=N2)C2=CC(Cl)=CC=C2C1=O | 1 |
ASAP-0013312 | CN1N=NN=C1CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O | 3.8 |
ASAP-0013256 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 | 2.35 |
ASAP-0013274 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CN1)C(=O)C1=CC=C(F)C=C12 | 4.92 |
ASAP-0013273 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN1)C(=O)C1=CC=C(F)C=C12 | 4.26 |
ASAP-0013249 | C=CC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12 | 2.14 |
ASAP-0013265 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O | 1.08 |
ASAP-0013266 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN(C)N=C2)C2=CC(Cl)=CC=C2C1=O | 0.813 |
ASAP-0013268 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=NNN=N2)C2=CC(Cl)=CC=C2C1=O | 1.24 |
ASAP-0013272 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNC=N1)C(=O)C1=CC=C(F)C=C12 | 1.37 |
ASAP-0013255 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 | 1.22 |
ASAP-0012329 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 1.5 |
ASAP-0012327 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 1.18 |
ASAP-0012330 | CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 0.364 |
ASAP-0012325 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 | 0.717 |
ASAP-0012317 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 | 0.471 |
ASAP-0012320 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN=CC(S(C)(=O)=O)=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 0.491 |
ASAP-0012318 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCS(=O)(=O)C2=C1 | 4.4 |
ASAP-0012334 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C(=O)N[C@H]1CCN(C)C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 0.175 |
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