Molecule name stringlengths 12 12 | SMILES stringlengths 31 101 | MLM float64 0 2.38k |
|---|---|---|
ASAP-0031455 | CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 | 11 |
ASAP-0031351 | CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1 | 10.6 |
ASAP-0031247 | N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1 | 22 |
ASAP-0031237 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2 | 36.8 |
ASAP-0031274 | O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2 | 243 |
ASAP-0031265 | N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2 | 288 |
ASAP-0031147 | O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2 | 152 |
ASAP-0031155 | O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2 | 96.9 |
ASAP-0031141 | COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1 | 260 |
ASAP-0031137 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1 | 13.4 |
ASAP-0031004 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1 | 553 |
ASAP-0031019 | O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2 | 86.8 |
ASAP-0030761 | COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 11.7 |
ASAP-0030792 | O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2 | 145 |
ASAP-0030106 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2 | 37.4 |
ASAP-0030104 | CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1 | 18.2 |
ASAP-0030085 | O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2 | 299 |
ASAP-0030028 | O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2 | 12.7 |
ASAP-0029933 | CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21 | 12.5 |
ASAP-0029911 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2 | 54 |
ASAP-0029790 | CC1=C(C(=O)NC2=CC(C3=CC=CN=C3)=CC=N2)C=C(C2CC2)N1C | 388 |
ASAP-0029711 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12 | 24.5 |
ASAP-0029497 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2 | 180 |
ASAP-0029352 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2 | 43.8 |
ASAP-0029002 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1C=CN2 | 34.3 |
ASAP-0027872 | CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12 | 10 |
ASAP-0027864 | CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1 | 151 |
ASAP-0027841 | CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1 | 465 |
ASAP-0027845 | COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1 | 586 |
ASAP-0027763 | C1=CC=C(C2=NC3=NC=NN3C(SC3=NN=C(N4CCOCC4)S3)=C2)C=C1 | 624 |
ASAP-0027808 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 | 243 |
ASAP-0027762 | CNCC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1 | 0 |
ASAP-0027553 | C1=CC=C(C2=NC3=NN=CN3C(SC3=NC(C4=CC=CC=N4)=NO3)=C2)C=C1 | 0 |
ASAP-0023327 | CCN1C(C)=NN=C1SC1=CC(C2=CC=CC=C2)=NC2=NC=NN12 | 20.1 |
ASAP-0023517 | ClC1=CC=C(C2=CN=C(SC3=CC(C4=CC=CC=C4)=NC4=NN=CN34)O2)C=C1 | 27.1 |
ASAP-0022872 | CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1 | 130 |
ASAP-0022831 | C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1 | 1,040 |
ASAP-0022679 | CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12 | 99.8 |
ASAP-0022579 | CC(C)COC1=CC=C2C(OCCCC3=CC(C(=O)N(C)C)=NO3)=NOC2=C1 | 68.5 |
ASAP-0022881 | CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1 | 120 |
ASAP-0021312 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1 | 132 |
ASAP-0021658 | CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12 | 140 |
ASAP-0021134 | CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12 | 418 |
ASAP-0021262 | CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12 | 166 |
ASAP-0021070 | C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1 | 73.8 |
ASAP-0020936 | CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1 | 339 |
ASAP-0020930 | O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12 | 67.5 |
ASAP-0020875 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1 | 78.9 |
ASAP-0020904 | C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1 | 139 |
ASAP-0020843 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1 | 281 |
ASAP-0020827 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1 | 80.5 |
ASAP-0020873 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1 | 54.7 |
ASAP-0020818 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C(CCC3CCNCC3)C=C2)=C1 | 29.4 |
ASAP-0017614 | CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)N1 | 15.4 |
ASAP-0017622 | CN(C)C(=O)C1=NOC(CCCN2C=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1 | 26.4 |
ASAP-0017652 | CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1 | 44.1 |
ASAP-0017434 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCCC2)=NO1 | 35.7 |
ASAP-0017436 | CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12 | 95.3 |
ASAP-0017443 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC=CN1 | 25.8 |
ASAP-0017442 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC2=CC=CC=C2N1 | 60.8 |
ASAP-0017444 | COC1=CC=C2NC(CCCOC3=CC=C(C4=NOC(C(F)(F)F)=N4)C=C3C)=NC2=N1 | 26.1 |
ASAP-0017440 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=CO1 | 12.9 |
ASAP-0017438 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=CN=C2)=NO1 | 33 |
ASAP-0017437 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1 | 218 |
ASAP-0017441 | CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1 | 580 |
ASAP-0017292 | CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1 | 74.6 |
ASAP-0017304 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CC=N1 | 31.3 |
ASAP-0017302 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@@H](O)C2)=NO1 | 13 |
ASAP-0017297 | CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1 | 111 |
ASAP-0017287 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CN=C1 | 46.2 |
ASAP-0017295 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CSN=N1 | 109 |
ASAP-0017294 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN=CO1 | 48.2 |
ASAP-0017306 | CC1=CC=NC=C1CCCOC1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1C | 16.2 |
ASAP-0017291 | CC1=NOC(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=N1 | 112 |
ASAP-0017290 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=NC=C1 | 24 |
ASAP-0017288 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N(C)C)=NO1 | 24.4 |
ASAP-0017312 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=C(C(F)F)O1 | 19 |
ASAP-0017285 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CNN=C1 | 17.8 |
ASAP-0017296 | CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1 | 29.5 |
ASAP-0017286 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CON=C1 | 51.1 |
ASAP-0017284 | NC1=NC(C2=CC=CC=C2)=NC2=C1C(NC1=CC=C(C(F)(F)F)C=C1)=NN2 | 11.2 |
ASAP-0017289 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1 | 72.5 |
ASAP-0017308 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCOCC2)=NO1 | 98.3 |
ASAP-0017298 | CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1 | 38.3 |
ASAP-0017309 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1 | 86.9 |
ASAP-0017305 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@H](O)C2)=NO1 | 12.3 |
ASAP-0017311 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=NN1C1=CC=CC=C1 | 34.1 |
ASAP-0017037 | O=C1NC(=O)[C@@H](CC2=CC=C3OCOC3=C2)C2=CC=CC=C12 | 82.7 |
ASAP-0016672 | O=C(NC1=CC=C2OCOC2=C1)NC1=CNC(=O)C2=CC=CC=C12 | 40.3 |
ASAP-0016664 | O=C1NC(=O)[C@H](CC2=CC=CC(Cl)=C2)C2=CC=CC=C12 | 16.7 |
ASAP-0016445 | CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=C(F)C=C23)=NO1 | 129 |
ASAP-0016345 | O=C1C2=CC=CC=C2[C@H](CC2=CC=C(O)C=C2)C(=O)N1CC1=CC=C2OCOC2=C1 | 545 |
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 | 2.73 |
ASAP-0016130 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC(Cl)=CC=C12 | 24.7 |
ASAP-0016304 | CC1=NOC(CCCOC2=C(C)C=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=C1 | 21.5 |
ASAP-0015912 | COC1=CC=CC=C1NC(=O)NC1=CNC(=O)C2=CC=CC=C12 | 108 |
ASAP-0015925 | CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1 | 45.6 |
ASAP-0015920 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=C(F)C=C12 | 12.4 |
ASAP-0014722 | C[C@H](C(=O)O)[C@@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 | 4 |
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 | 7.44 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.