Molecule name stringlengths 12 12 | SMILES stringlengths 30 101 | LogD float64 -0.7 4.5 |
|---|---|---|
ASAP-0008674 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 2.7 |
ASAP-0008668 | 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 | 2.1 |
ASAP-0008641 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 | 2.5 |
ASAP-0008637 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)=C12 | 3.2 |
ASAP-0008651 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 3.6 |
ASAP-0008650 | COCCNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 | 2.8 |
ASAP-0008648 | CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 | 2.7 |
ASAP-0008647 | CC(C)[C@H](NC1=NC=NC2=C1C(C(=O)NC1CC1)=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 3.1 |
ASAP-0008645 | CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=N4)C(C)(C)C)N=CN=C3N2)=C1C#N | 2.7 |
ASAP-0008644 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=N1 | 3.7 |
ASAP-0008646 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 | 2.4 |
ASAP-0008621 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 | 2.5 |
ASAP-0008565 | CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=C4)C(C)C)N=CN=C3N2)C=N1 | 2.9 |
ASAP-0008571 | CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)N=CN=C2N1 | 2.8 |
ASAP-0008576 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 | 4.1 |
ASAP-0008581 | CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 3.2 |
ASAP-0008482 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CCC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 3 |
ASAP-0008484 | CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=C4)C(C)(C)C)N=CN=C3N2)=C1C#N | 2.9 |
ASAP-0008485 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 2.3 |
ASAP-0008431 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCC(=O)NC2=C1 | 2.2 |
ASAP-0008445 | C[C@H](C(=O)O)[C@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 | 0.5 |
ASAP-0008450 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 2.9 |
ASAP-0008449 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 2.9 |
ASAP-0008430 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCC(=O)NC2=C1 | 1.8 |
ASAP-0008444 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 3 |
ASAP-0008418 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=N1 | 3.4 |
ASAP-0008399 | CC(C)[C@H](NC1=NC=NC2=C1C(C(N)=O)=CN2)C1=CC=C2OCCOC2=C1 | 3.2 |
ASAP-0008406 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)=C12 | 3.6 |
ASAP-0008340 | COC1=CC=C([C@H](CC2=NN=NN2)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 | -0.1 |
ASAP-0008348 | CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 2.76 |
ASAP-0008327 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 2.5 |
ASAP-0008288 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 0.9 |
ASAP-0008279 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=C1 | 3 |
ASAP-0008270 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=N1 | 2.8 |
ASAP-0008275 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 3 |
ASAP-0000775 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1=NN(C)C=C1)C(=O)C1=CC=C(Cl)C=C12 | 1.8 |
ASAP-0000774 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1=CC=NN1C)C(=O)C1=CC=C(Cl)C=C12 | 2 |
ASAP-0000738 | CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2CC2)C2=CC(Cl)=CC=C2C1=O | 2.3 |
ASAP-0000733 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O | 1.94 |
ASAP-0000627 | O=C(NC1=C2NC=C(C(=O)N[C@H]3C4=CC=CC=C4C[C@H]3C(=O)O)C2=CC=C1)NC1CC1 | -0.05 |
ASAP-0000591 | COC1=CC=C([C@H](CC(=O)O)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 | -0.38 |
ASAP-0000528 | CNC(=O)CN1C[C@]2(CCN(C3=CN=CC4=CC=C(OC[C@H](O)CN(C)C)C=C34)C2=O)C2=CC(Cl)=CC=C2C1=O | 0.19 |
ASAP-0000541 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC=CC=C2C1=O | 0.7 |
ASAP-0000502 | COC1=CC=C2C(=C1)CCN(C1=NC=NC3=C1C=CN3)[C@H]2C(C)C | 4.33 |
ASAP-0000450 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=C1 | 3.2 |
ASAP-0000453 | CC(C)[C@H](CO)NC1=NC=NC2=C1C=CN2 | 1.69 |
ASAP-0000272 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=C(C=CC(F)=C2)C1=O | 1.07 |
ASAP-0000175 | C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1 | 3.8 |
ASAP-0000136 | O=C(O)C[C@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 | 0.22 |
ASAP-0000132 | O=C(NC1=CC=CC=C1)NC1=CC=C(C(=O)NC2C3=C(CC2C(=O)O)C(O)=CC=C3)C=C1 | 0.12 |
ASAP-0023299 | NCC1=CC(Cl)=CC(C(=O)NC2=CC=C3CNCC3=C2)=C1 | 2 |
ASAP-0000688 | COC(=O)NC1=NC2=CC=C(C(=O)C3=CC=CC=C3)C=C2N1 | 2.9 |
ASAP-0031558 | CC(C)[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 | 3.6 |
ASAP-0031372 | CC(C)C1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 3.7 |
ASAP-0031411 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)C12CCC2 | 3.4 |
ASAP-0031442 | CC1(CC(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 3 |
ASAP-0031187 | CCC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)CC2=CN=CC3=CC=CC=C23)O1 | 4.3 |
ASAP-0031242 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C1)N=CS2 | 1.6 |
ASAP-0031213 | CC1=CN=CC(CC(=O)N2CCC3=C(C=CS3)C2)=C1 | 2.2 |
ASAP-0031146 | CC(C)C1(F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 2.8 |
ASAP-0030055 | COCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 1.5 |
ASAP-0029987 | O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NNC=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=C(C(F)(F)F)O1 | 3.2 |
ASAP-0029984 | O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NNC=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=CS1 | 1.8 |
ASAP-0029947 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)(F)F)CC1 | 2.2 |
ASAP-0029694 | CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=CO3)C3=CC(Cl)=CC=C3C2=O)=N1 | 1.4 |
ASAP-0029657 | CCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 2.8 |
ASAP-0029741 | CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=C(C(F)(F)F)O3)C3=CC(Cl)=CC=C3C2=O)=N1 | 3 |
ASAP-0029738 | C[C@@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H](C)C1 | 2.6 |
ASAP-0029707 | CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 2.6 |
ASAP-0029604 | CC(C)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 3.2 |
ASAP-0029643 | CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=C(C)O3)C3=CC(Cl)=CC=C3C2=O)=N1 | 1.6 |
ASAP-0029634 | C[C@H]1C[C@@H](C)N(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C)C1 | 3.1 |
ASAP-0029560 | CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=CS3)C3=CC(Cl)=CC=C3C2=O)=N1 | 1.7 |
ASAP-0029539 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)F)CC1 | 1.9 |
ASAP-0029423 | CC(F)(F)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 2.2 |
ASAP-0029287 | CC(C)CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 3.9 |
ASAP-0028999 | O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=C2N=CNC2=C1 | 1.8 |
ASAP-0028832 | COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC=C2C)C=C1 | 3.9 |
ASAP-0028820 | C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 | 2.9 |
ASAP-0028829 | C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 | 1.7 |
ASAP-0028830 | C[C@H]1CCN1C(=O)CC1=CN=CC2=CC=CC=C12 | 1.3 |
ASAP-0028818 | CC1=NC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C2N1 | 3.9 |
ASAP-0028833 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCCN2N=CC=C2C1 | 1 |
ASAP-0028823 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(Cl)C=CC=C2C1 | 3.7 |
ASAP-0028815 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCN2N=CC=C2C1 | 1.2 |
ASAP-0028819 | C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 | 2.9 |
ASAP-0028810 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCC1 | 0.9 |
ASAP-0028872 | C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CCO1 | 1.1 |
ASAP-0028866 | CC1CN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 | 1.3 |
ASAP-0028843 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCCOCC1 | 0.8 |
ASAP-0028890 | CN(C)C(=O)CC1=CN=CC2=CC=CC=C12 | 0.9 |
ASAP-0028889 | C[C@H]1CCOCCN1C(=O)CC1=CN=CC2=CC=CC=C12 | 1.1 |
ASAP-0028881 | C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCCO1 | 1.1 |
ASAP-0028867 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCC1 | 1.8 |
ASAP-0028856 | CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | 2.2 |
ASAP-0028855 | CN1C=NC2=C1CCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2 | 0.9 |
ASAP-0028844 | CC1=NC2=C(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)N1C | 0.9 |
ASAP-0028841 | O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC1 | 1.2 |
ASAP-0028838 | CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 | 3.3 |
ASAP-0028837 | CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 | 3.3 |
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