Molecule name stringlengths 12 12 | SMILES stringlengths 30 101 | LogD float64 -0.7 4.5 |
|---|---|---|
ASAP-0032437 | COC1=CC=CC(Cl)=C1NC(=O)N1CCC[C@H](C(N)=O)C1 | 0.3 |
ASAP-0031915 | O=C(NCC(F)F)[C@H](NC1=CC2=C(C=C1Br)CNC2)C1=CC(Cl)=CC(C2CC2)=C1 | 2.9 |
ASAP-0031884 | O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1NC=N2 | 0.4 |
ASAP-0031848 | NC(=O)[C@H]1CCCN(C(=O)CC2=CC=CC3=C2C=CO3)C1 | 1 |
ASAP-0031813 | CC1=CC(CC(=O)N2CCC[C@H](C(N)=O)C2)=CC=N1 | -0.3 |
ASAP-0031747 | O=C(NCC(F)F)[C@H](NC1=CN=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1.5 |
ASAP-0031580 | COC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 | 0.5 |
ASAP-0031651 | CC1=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=CC(C(F)(F)F)=C1 | 1 |
ASAP-0031402 | O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1OC=C2 | 0.6 |
ASAP-0031455 | CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 | 2.8 |
ASAP-0031351 | CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1 | 1.6 |
ASAP-0031379 | COCC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 | 0.2 |
ASAP-0031332 | COC1=CC(C#N)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 | -0.4 |
ASAP-0031390 | O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2 | 1.2 |
ASAP-0031247 | N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1 | 2 |
ASAP-0031237 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2 | 2.9 |
ASAP-0031274 | O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2 | 0.4 |
ASAP-0031265 | N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2 | 0.6 |
ASAP-0031147 | O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2 | 0.9 |
ASAP-0031157 | CO[C@H]1C[C@H](N2N=CC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(Cl)C=C32)C1 | 1.5 |
ASAP-0031155 | O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2 | -0.1 |
ASAP-0031141 | COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1 | 2 |
ASAP-0031137 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1 | 2 |
ASAP-0031203 | CC(C)N1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(Cl)=CC2=N1 | 1.6 |
ASAP-0031031 | CCCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 2.3 |
ASAP-0031004 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1 | 0.7 |
ASAP-0031019 | O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2 | 0.7 |
ASAP-0031092 | CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 | 1.8 |
ASAP-0031104 | O=C(NCCCF)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1.2 |
ASAP-0030775 | O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1.3 |
ASAP-0030761 | COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1 |
ASAP-0030776 | O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1.4 |
ASAP-0030792 | O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2 | 1.8 |
ASAP-0030826 | CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 | 2.9 |
ASAP-0030065 | O=C1CC2=C(C=C(F)C=C2C(=O)NC2=CC=C3CNCC3=C2)N1 | -0.2 |
ASAP-0030071 | C=CC[C@H]1NCC2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC=C21 | 1.7 |
ASAP-0030106 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2 | 1.2 |
ASAP-0030104 | CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1 | 0.2 |
ASAP-0030085 | O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2 | 1.1 |
ASAP-0030028 | O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2 | 1.5 |
ASAP-0029933 | CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21 | 0.5 |
ASAP-0029911 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2 | 1.2 |
ASAP-0029645 | N#CCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 0.6 |
ASAP-0029621 | CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 0.9 |
ASAP-0029711 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12 | 0.6 |
ASAP-0029521 | CC1=C(C(=O)NC2=CC([C@H]3CCOC3)=CC=N2)C=C(C2CC2)N1C | 3 |
ASAP-0029491 | O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1.6 |
ASAP-0029352 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2 | 3.6 |
ASAP-0029208 | O=C1CC2=C(C=CC=C2C(=O)NC2=CC=C3CNCC3=C2)N1 | 0.3 |
ASAP-0029000 | CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 | 0.5 |
ASAP-0029051 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2 | 1.8 |
ASAP-0029092 | CN1N=CC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21 | 1 |
ASAP-0028981 | CNC(=O)[C@H](NC1=CC(CN)=CC(C(=O)O)=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 0 |
ASAP-0028990 | OCC#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 | 0.5 |
ASAP-0028904 | N#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 | 0.9 |
ASAP-0028903 | CNC(=O)[C@H](NC1=CC(CN)=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1.5 |
ASAP-0027928 | O=C(NC1=CC(Cl)=CC([C@H]2CN(CC3=CC=CC=C3)C[C@@H]2C2=CC=CC(C3=NNN=N3)=C2)=C1)OCC1=CC=CC=C1 | 4.1 |
ASAP-0027972 | ClC1=CC=C2NC=C(CC3=CC=C(C4=NNN=N4)C=C3)C2=C1 | 2.1 |
ASAP-0027989 | O=C(NC1=CC(Cl)=CC([C@H](NC2=CC=CC(C3=NNN=N3)=C2)C(=O)NCC2=CC=CC=C2)=C1)OCC1=CC=CC=C1 | 3.7 |
ASAP-0027983 | C=CC[C@H](NC1=CC=C(C2=NNN=N2)C=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 | 3.9 |
ASAP-0027959 | CNC(=O)[C@H](NC1=CC=C(C2=NN=NN2)C=C1)C1=CC(Cl)=CC(C2CC2)=C1 | 1.1 |
ASAP-0027847 | CC1=CC=CC=C1C1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1 | 3.7 |
ASAP-0027872 | CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12 | -0.5 |
ASAP-0027864 | CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1 | 0.1 |
ASAP-0027858 | ClC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1 | 4.1 |
ASAP-0027841 | CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1 | 1.8 |
ASAP-0027845 | COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1 | 2.4 |
ASAP-0027839 | O=C(NC1=CC(Cl)=CC(C2=CC=C3NC(C(=O)O)=CC3=C2)=C1)OCC1=CC=CC=C1 | 3.7 |
ASAP-0027846 | O=C(O)CN1N=CC2=CC(C3=CC(Cl)=CC(NC(=O)OCC4=CC=CC=C4)=C3)=CC=C21 | 2.6 |
ASAP-0027823 | C=CC[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 | 4.1 |
ASAP-0027763 | C1=CC=C(C2=NC3=NC=NN3C(SC3=NN=C(N4CCOCC4)S3)=C2)C=C1 | 2.1 |
ASAP-0027741 | N#C[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 | 3.2 |
ASAP-0027808 | O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 | 0.9 |
ASAP-0027804 | N#C[C@H](NC1=CC=CC(C(=O)O)=C1)C1=CC(Cl)=CC2=C1C=NN2 | 0.6 |
ASAP-0027768 | NCC1=CC(C(=O)O)=CC([C@@H]2C[C@H]2C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1 | 2.7 |
ASAP-0027762 | CNCC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1 | 0.7 |
ASAP-0027759 | CNC(=O)[C@H](NC1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1)C1=CC=CC(C2=NNN=N2)=C1 | 2.2 |
ASAP-0027758 | CNC(=O)[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC2=C1C=NN2 | 0.3 |
ASAP-0027659 | CC1=CSC(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=N1 | 2.9 |
ASAP-0027661 | COC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1 | 2.6 |
ASAP-0027553 | C1=CC=C(C2=NC3=NN=CN3C(SC3=NC(C4=CC=CC=N4)=NO3)=C2)C=C1 | 2.7 |
ASAP-0023327 | CCN1C(C)=NN=C1SC1=CC(C2=CC=CC=C2)=NC2=NC=NN12 | 1.4 |
ASAP-0023462 | O=C(O)COC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1 | 1.8 |
ASAP-0023443 | CN1C(SC2=CC(C3=NOC=C3)=NC3=NC=NN23)=NN=C1C1=CC=C(Cl)C=C1 | 2 |
ASAP-0023493 | CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1 | 4.3 |
ASAP-0023517 | ClC1=CC=C(C2=CN=C(SC3=CC(C4=CC=CC=C4)=NC4=NN=CN34)O2)C=C1 | 4.2 |
ASAP-0023516 | COC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1 | 4.1 |
ASAP-0023274 | O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(N3N=NNC3=O)=C2)=C1)OCC1=CC=CC=C1 | 3.8 |
ASAP-0023270 | O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(C3=NN=NN3)=C2)=C1)OCC1=CC=CC=C1 | 3.7 |
ASAP-0023164 | CC1=CC=C2OC(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)=NC2=C1 | 4.4 |
ASAP-0023249 | O=C(N[C@H]1[C@H]2CCCCC[C@H]2[C@H]1C(=O)NC1=CC=CC(C2CCNCC2)=C1)OCC1=CC=CC=C1 | 2.8 |
ASAP-0023183 | COC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1 | 4 |
ASAP-0023182 | ClC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1 | 4.2 |
ASAP-0023266 | CC[C@H](CC1=NN=NN1)C1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1 | 4.1 |
ASAP-0022872 | CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1 | 1.4 |
ASAP-0022831 | C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1 | 2.3 |
ASAP-0022679 | CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12 | 4.4 |
ASAP-0022881 | CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1 | 3 |
ASAP-0022528 | CCC1=C(C2=CC=C(Cl)C=C2)SC(C(=O)NC2=CC=CC(CN)=C2)=C1 | 4.3 |
ASAP-0022538 | CC(C)C1=NC2=C(C(=O)NC3=CC=CC(CN)=C3)C=CC=C2N1 | 1.9 |
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