Molecule name stringlengths 12 12 | SMILES stringlengths 31 101 | MLM float64 0 2.38k |
|---|---|---|
ASAP-0011358 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2C=CN=N2)C2=CC(F)=CC=C2C1=O | 12 |
ASAP-0011343 | CCNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O | 232 |
ASAP-0011243 | CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCNS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 | 42 |
ASAP-0011247 | CC(C)[C@H](NC1=NC=NC2=C1C(C(=O)NC1CC1)=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 42 |
ASAP-0011414 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(C)(=O)=O)C2=CC(F)=CC=C2C1=O | 9 |
ASAP-0011408 | CC1CCC2(CC1)CCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2 | 226 |
ASAP-0011185 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC1CCC1)C(=O)C1=CC=C(Cl)C=C12 | 961 |
ASAP-0011176 | CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 | 54 |
ASAP-0011156 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 | 113 |
ASAP-0011144 | 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 | 311 |
ASAP-0011147 | 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 | 709 |
ASAP-0011153 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 | 770 |
ASAP-0011171 | CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)C=N1 | 111 |
ASAP-0011159 | CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 | 10 |
ASAP-0011207 | CC(C)[C@H](NC1=NC=NC2=C1C(C(=O)NC1CC1)=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 1,740 |
ASAP-0011180 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=N1 | 189 |
ASAP-0011184 | CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)C=N1 | 44 |
ASAP-0011192 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCNS(=O)(=O)C2=C1 | 87 |
ASAP-0011196 | 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 | 3 |
ASAP-0011198 | 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 | 11 |
ASAP-0011201 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CC=C3N=NN(C)C3=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 219 |
ASAP-0011215 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN3C=NC=C3C=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 170 |
ASAP-0011177 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=N1 | 131 |
ASAP-0011162 | CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 | 30 |
ASAP-0011221 | CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=N4)C(C)(C)C)N=CN=C3N2)=C1C#N | 226 |
ASAP-0011169 | CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 | 40 |
ASAP-0011219 | CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)N=CN=C2N1 | 33 |
ASAP-0011125 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1(F)CC1)C(=O)C1=CC=C(F)C=C12 | 486 |
ASAP-0011076 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCNS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 | 45 |
ASAP-0011059 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1CC1)C(=O)C1=CC=C(F)C=C12 | 832 |
ASAP-0011052 | CCNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O | 397 |
ASAP-0011033 | CC(C)[C@@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 129 |
ASAP-0011036 | CN1C(=O)C2=CC=C(Cl)C=C2[C@]12CCCN(C1=CN=CC3=CC=CC=C13)C2=O | 43 |
ASAP-0010980 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 257 |
ASAP-0010739 | CC(C)[C@H](NC1=NC=NC(N)=C1Cl)C1=CC=C2CCCS(=O)(=O)C2=C1 | 204 |
ASAP-0010740 | CN[C@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O | 48 |
ASAP-0010744 | COC1=CC=C([C@H](NC(=O)C2=C3C=CNC3=NC=N2)C(C)C2=NN=NN2)C=C1 | 1 |
ASAP-0010745 | CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 | 52 |
ASAP-0010715 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=N1 | 81 |
ASAP-0010716 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=N1 | 371 |
ASAP-0010723 | CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)C=N1 | 77 |
ASAP-0010712 | CO[C@@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O | 557 |
ASAP-0008711 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 | 85 |
ASAP-0008685 | CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 | 46 |
ASAP-0008679 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 61 |
ASAP-0008678 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 155 |
ASAP-0008676 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 55 |
ASAP-0008674 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 207 |
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 | 68 |
ASAP-0008641 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 | 192 |
ASAP-0008637 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)=C12 | 113 |
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 | 440 |
ASAP-0008650 | COCCNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 | 888 |
ASAP-0008648 | CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 | 31 |
ASAP-0008647 | CC(C)[C@H](NC1=NC=NC2=C1C(C(=O)NC1CC1)=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 234 |
ASAP-0008645 | CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=N4)C(C)(C)C)N=CN=C3N2)=C1C#N | 209 |
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 | 145 |
ASAP-0008646 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 | 12 |
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 | 11 |
ASAP-0008565 | CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=C4)C(C)C)N=CN=C3N2)C=N1 | 47 |
ASAP-0008571 | CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)N=CN=C2N1 | 20 |
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 | 177 |
ASAP-0008581 | CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 47 |
ASAP-0008482 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CCC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 62 |
ASAP-0008484 | CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=C4)C(C)(C)C)N=CN=C3N2)=C1C#N | 199 |
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 | 59 |
ASAP-0008431 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCC(=O)NC2=C1 | 80 |
ASAP-0008445 | C[C@H](C(=O)O)[C@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 | 4 |
ASAP-0008450 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 42 |
ASAP-0008449 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 16 |
ASAP-0008430 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCC(=O)NC2=C1 | 37 |
ASAP-0008444 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 88 |
ASAP-0008418 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=N1 | 139 |
ASAP-0008399 | CC(C)[C@H](NC1=NC=NC2=C1C(C(N)=O)=CN2)C1=CC=C2OCCOC2=C1 | 142 |
ASAP-0008406 | CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)=C12 | 88 |
ASAP-0008340 | COC1=CC=C([C@H](CC2=NN=NN2)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 | 0 |
ASAP-0008348 | CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 55 |
ASAP-0008327 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 138 |
ASAP-0008288 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 | 41 |
ASAP-0008279 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=C1 | 1,680 |
ASAP-0008270 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=N1 | 170 |
ASAP-0008275 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 218 |
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 | 398 |
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 | 365 |
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 | 77 |
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 | 75 |
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 | 4 |
ASAP-0000591 | COC1=CC=C([C@H](CC(=O)O)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 | 2 |
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 | 2 |
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 | 17 |
ASAP-0000502 | COC1=CC=C2C(=C1)CCN(C1=NC=NC3=C1C=CN3)[C@H]2C(C)C | 321 |
ASAP-0000450 | CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=C1 | 340 |
ASAP-0000453 | CC(C)[C@H](CO)NC1=NC=NC2=C1C=CN2 | 10 |
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 | 23 |
ASAP-0000175 | C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1 | 2,380 |
ASAP-0000136 | O=C(O)C[C@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 | 1 |
ASAP-0000132 | O=C(NC1=CC=CC=C1)NC1=CC=C(C(=O)NC2C3=C(CC2C(=O)O)C(O)=CC=C3)C=C1 | 2 |
ASAP-0022458 | C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(C(F)(F)F)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21 | 2,150 |
ASAP-0022456 | C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=C(F)C=CC=C34)C=C21 | 1,920 |
ASAP-0022459 | C=CC(=O)N1CCCC2=CC=C(N(C(=O)CC3=CN=CC4=CC=CC=C34)N(C)C3=CC=CC(Cl)=C3)C=C21 | 1,760 |
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