smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1cc(C(=O)NC2CCN(CCC(N)=O)CC2)cn1 | {
"ESOL (logS)": -4.488443800000001,
"LogP": -0.5102999999999984,
"Molecular Weight": 279.34399999999994,
"QED": 0.7588876070254081
} | C13H21N5O2 | ['[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
CCCCNC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC | {
"ESOL (logS)": -11.142839200000003,
"LogP": 5.3784000000000045,
"Molecular Weight": 385.55600000000015,
"QED": 0.5342786494927613
} | C22H35N5O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', '[15*]C1CCCCC1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc([16*]... |
O=C1CCCCCN1CCNc1ncc(C(F)(F)F)cc1Cl | {
"ESOL (logS)": -6.865722400000001,
"LogP": 3.5683000000000025,
"Molecular Weight": 335.75700000000006,
"QED": 0.9145981822525315
} | C14H17ClF3N3O | ['[10*]N1CCCCCC1=O', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[4*]CC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc3ccccc23)CC1 | {
"ESOL (logS)": -7.795283000000003,
"LogP": 4.396700000000004,
"Molecular Weight": 401.5100000000002,
"QED": 0.7051381900894557
} | C25H27N3O2 | ['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']]] |
Cc1nn(C)c(C)c1C1CCCN1C(=O)C(C)OCC1CCCO1 | {
"ESOL (logS)": -6.7290378,
"LogP": 2.28454,
"Molecular Weight": 335.44800000000015,
"QED": 0.8282963526127314
} | C18H29N3O3 | ['[16*]c1c(C)nn(C)c1C', '[5*]N1CCCC1[13*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']]] |
Cn1cnc(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 | {
"ESOL (logS)": -13.036223200000002,
"LogP": 4.095200000000002,
"Molecular Weight": 484.55600000000015,
"QED": 0.3343843154190556
} | C28H28N4O4 | ['[14*]c1cn(C)cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])... |
C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(=O)CCC)O[C@@H](OC(C)=O)[C@]32CC[C@H]1C | {
"ESOL (logS)": -11.108082800000005,
"LogP": 4.827400000000004,
"Molecular Weight": 446.58400000000034,
"QED": 0.3267673158442501
} | C26H38O6 | ['[8*]CCC(=C)C=C', '[13*][C@@H]1O[C@H]([13*])C2=C[C@H](O)C[C@H]3[C@@]([15*])(C)[C@H](C)CC[C@]213', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])C2=C[C@H](O)C[C@H]3[C@@]([15*])(C)[C@H](C)CC[C@]213', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])C2=C[C@H](O)C[C@H]3[C@@]([15*])(C)[C@H](C)CC[C@]213', ['3', '13']], ['[8*]CCC(=C)C=C', ... |
CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -19.273951200000003,
"LogP": 2.9777000000000022,
"Molecular Weight": 723.8710000000001,
"QED": 0.07724744061979999
} | C41H49N5O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1... |
CC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O)[C@]3(CC[C@H]12)CO3 | {
"ESOL (logS)": -8.826205400000003,
"LogP": 4.413100000000004,
"Molecular Weight": 478.7020000000003,
"QED": 0.2725858216397424
} | C26H42O6Si | ['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', '[15*][C@@H]1[C@]2(CC[C@H]3[C@@]1(C)CCC(=O)[C@]3([15*])C)CO2', '[7*]=CC[8*]', '[7*]=C1C(=O)OC[C@H]1O'] | [['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', ['3', '4']], ['[7*]=CC[8*]', '[7*]=C1C(=O)OC[C@H]1O', ['7', '7']], ['[4*]C[8*]', '[15*][C@@H]1[C@]2(CC[C@H]3[C@@]1(C)CCC(=O)[C@]3([15*])C)CO2', ['8', '15']], ['[7*]=CC[8*]', '[15*][C@@H]1[C@]2(CC[C@H]3[C@@]1(C)CCC(=O)[C@]3([15*])C)CO2', ['8', '15']]] |
CCc1cc(=O)[nH]c(Cn2nnc3ccccc3c2=O)n1 | {
"ESOL (logS)": -3.6602691999999992,
"LogP": 0.48549999999999965,
"Molecular Weight": 283.291,
"QED": 0.7544886243021002
} | C14H13N5O2 | ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', '[8*]C[8*]', '[9*]n1nnc2ccccc2c1=O'] | [['[8*]C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']]] |
C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccccn1 | {
"ESOL (logS)": -8.434354200000003,
"LogP": 3.984700000000002,
"Molecular Weight": 448.3860000000002,
"QED": 0.6792403950178619
} | C20H22BrN3O2S | ['[15*][C@@]12C(=C)CCC[C@@H]1Nc1ccc(Br)cc12', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[4*]CC[8*]', '[15*][C@@]12C(=C)CCC[C@@H]1Nc1ccc(Br)cc12', ['8', '15']]] |
COc1cc(C)c(-c2csc3nc(N)cn23)cc1C | {
"ESOL (logS)": -4.6792154,
"LogP": 3.2704400000000007,
"Molecular Weight": 273.36100000000005,
"QED": 0.7793167136142788
} | C14H15N3OS | ['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', '[14*]c1csc2nc(N)cn12'] | [['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', ['3', '16']], ['[14*]c1csc2nc(N)cn12', '[16*]c1cc(C)c([16*])cc1C', ['14', '16']]] |
Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)COC4)c(=O)n2c1 | {
"ESOL (logS)": -4.356097800000001,
"LogP": 2.2854200000000002,
"Molecular Weight": 321.33600000000007,
"QED": 0.785803497805958
} | C18H15N3O3 | ['[16*]c1cnc2ccc(C)cn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O', ['6', '16']]] |
COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C(F)(F)F)cc3)nc12 | {
"ESOL (logS)": -9.946774600000005,
"LogP": 4.956400000000005,
"Molecular Weight": 495.5230000000002,
"QED": 0.5215057467253033
} | C23H24F3N3O4S | ['[3*]OC', '[14*]c1nc2c([16*])ccc([16*])c2s1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]OC', '[14*]c1nc2c([16*])ccc([16*])c2s1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])ccc([16*])c2s1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc2c([16*])ccc(... |
COC(=O)CC(C)C(=O)c1ccc(OC)cc1OC | {
"ESOL (logS)": -6.915007599999999,
"LogP": 2.0857,
"Molecular Weight": 266.293,
"QED": 0.5824751140263301
} | C14H18O5 | ['[3*]OC', '[1*]C(=O)CC(C)C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC(C)C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CC(C)C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -11.210708600000004,
"LogP": 5.468100000000005,
"Molecular Weight": 517.3880000000003,
"QED": 0.30306210037650244
} | C25H23Cl2FN4O3 | ['[9*]n1nc([14*])ccc1=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])ccc1=O', ['3', '14']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']], ['[14*]c1noc2cc(F)ccc12', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2 | {
"ESOL (logS)": -12.004124200000003,
"LogP": 3.8858000000000033,
"Molecular Weight": 588.7210000000002,
"QED": 0.3521526927757852
} | C30H38F2N4O4S | ['[8*]CC', '[16*]c1cc2c3c(c1)c([16*])cn3CCS(=O)(=O)N2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc2c3c(c1)c([16*])cn3CCS(=O)(=O)N2C', ['6', '16']], ['[8*]CC', '[16*]c1cc2c3c(c1... |
Cc1cccc2c(CCNC(=O)c3ccc(-n4ccnn4)cc3)c[nH]c12 | {
"ESOL (logS)": -7.194114800000001,
"LogP": 3.0295200000000007,
"Molecular Weight": 345.40600000000006,
"QED": 0.5836768198983853
} | C20H19N5O | ['[16*]c1c[nH]c2c(C)cccc12', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2c(C)cccc12', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CS(=O)(=O)c1nccn1CCc1ccccc1 | {
"ESOL (logS)": -5.0514616,
"LogP": 1.5292999999999999,
"Molecular Weight": 250.323,
"QED": 0.8265433824702622
} | C12H14N2O2S | ['[9*]n1ccnc1S(C)(=O)=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1ccnc1S(C)(=O)=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(C(=O)NC(C)C(=O)NC1CCCC1)c1ccccc1 | {
"ESOL (logS)": -7.057905999999999,
"LogP": 1.937599999999999,
"Molecular Weight": 304.39,
"QED": 0.8437381237347581
} | C17H24N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -10.659378800000002,
"LogP": 4.503900000000004,
"Molecular Weight": 396.4390000000002,
"QED": 0.5224531191119659
} | C23H24O6 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])ccc2c1', '[3*]OC', '[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])ccc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c([16*])c([16*])ccc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c... |
O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CC1 | {
"ESOL (logS)": -6.013124600000001,
"LogP": 2.6279000000000012,
"Molecular Weight": 293.7980000000001,
"QED": 0.8962013249692773
} | C15H20ClN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
Cc1noc(C)c1CN(C)C(=O)Cn1ncc2ccccc2c1=O | {
"ESOL (logS)": -5.4731694,
"LogP": 1.65994,
"Molecular Weight": 326.35600000000005,
"QED": 0.7281473107874625
} | C17H18N4O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CN(C)CCCOc1ccc2c(c1)nc(NC(=O)c1ccccc1)n2-c1ccc(N(C)N)cc1 | {
"ESOL (logS)": -11.217575200000002,
"LogP": 3.9182000000000023,
"Molecular Weight": 458.56600000000014,
"QED": 0.2245574385442266
} | C26H30N6O2 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc(N(C)N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1c([14*])... |
CCCCCCCCCC[N+](C)(C)CCNC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C.[Br-] | {
"ESOL (logS)": -22.03621340000001,
"LogP": 6.839600000000008,
"Molecular Weight": 691.8170000000002,
"QED": 0.09457372080654591
} | C35H68BrN2O4P | ['[4*]CCCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[4*]C(C)C', '[4*]C(C)C', '[Br-]'] | [['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', ['3', '4']], ['[4*]CCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']... |
O=C(c1cnccc1Oc1ccccc1Cl)N1CCN(C2CC2)c2ccccc21 | {
"ESOL (logS)": -8.301082000000005,
"LogP": 5.156500000000004,
"Molecular Weight": 405.8850000000002,
"QED": 0.601304378402998
} | C23H20ClN3O2 | ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[5*]N1CCN([5*])c2ccccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccncc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N1CCN([5*])c2ccccc21', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']]] |
COc1ccc(C2(NC(C)=O)CCN(Cc3cccnc3)CC2)cc1 | {
"ESOL (logS)": -7.026609800000001,
"LogP": 2.717600000000001,
"Molecular Weight": 339.4390000000001,
"QED": 0.9099635957171347
} | C20H25N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', '[1*]C(C)=O', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
O=C(c1ccn(C(F)F)n1)N1CCC[C@H](C[NH+]2CCCCC2)C1 | {
"ESOL (logS)": -5.321369800000001,
"LogP": 1.1991999999999998,
"Molecular Weight": 327.39900000000017,
"QED": 0.902929026705003
} | C16H25F2N4O+ | ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[8*]C(F)F', '[5*]N1CCC[C@H]([15*])C1', '[4*]C[8*]', '[5*][NH+]1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]C(F)F', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['8', '15']]] |
COc1nccc(N2CCCC(C(=O)c3nccn3C)C2)c1C#N | {
"ESOL (logS)": -5.4859548,
"LogP": 1.7946799999999998,
"Molecular Weight": 325.37200000000007,
"QED": 0.7970010315160786
} | C17H19N5O2 | ['[3*]OC', '[14*]c1nccc([16*])c1C#N', '[5*]N1CCCC([15*])C1', '[6*]C([6*])=O', '[14*]c1nccn1C'] | [['[3*]OC', '[14*]c1nccc([16*])c1C#N', ['3', '14']], ['[5*]N1CCCC([15*])C1', '[14*]c1nccc([16*])c1C#N', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1nccn1C', ['6', '14']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC(C)(C(=O)OCCNS(C)(=O)=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.010122,
"LogP": 1.7100000000000004,
"Molecular Weight": 319.81000000000006,
"QED": 0.6397437308176124
} | C13H18ClNO4S | ['[1*]C(=O)C([8*])(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C([8*])(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Nc4ccc(C)cc4)CC3)c2c1 | {
"ESOL (logS)": -8.3420342,
"LogP": 2.999620000000001,
"Molecular Weight": 435.5280000000002,
"QED": 0.6214820670343999
} | C24H29N5O3 | ['[3*]OC', '[9*]n1c(=O)ccc2ncc([16*])cc21', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1c(=O)ccc2ncc([16*])cc21', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1c... |
CCN(CC(C)C#N)C(=O)Cn1nc2ccccn2c1=O | {
"ESOL (logS)": -5.243036,
"LogP": 0.5041799999999999,
"Molecular Weight": 287.32300000000004,
"QED": 0.8015525330375679
} | C14H17N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C#N', '[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
COc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1 | {
"ESOL (logS)": -9.282660400000001,
"LogP": 3.9525000000000023,
"Molecular Weight": 360.4170000000001,
"QED": 0.5217888790153968
} | C21H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccc[nH]1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C([8*])[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*... |
COc1ccc2nnc(CCCC(=O)NCc3ccccc3OC)n2n1 | {
"ESOL (logS)": -8.5572456,
"LogP": 1.7806,
"Molecular Weight": 355.398,
"QED": 0.6623117371899524
} | C18H21N5O3 | ['[3*]OC', '[14*]c1ccc2nnc([14*])n2n1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc2nnc([14*])n2n1', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO | {
"ESOL (logS)": -12.008545800000002,
"LogP": 4.760000000000003,
"Molecular Weight": 489.9590000000001,
"QED": 0.1544873094865776
} | C27H24ClN3O4 | ['[7*]=CC(=O)NO', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[7*]=CC(=O)NO', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C... |
Cc1cccc(C)c1-n1nnnc1C(CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 | {
"ESOL (logS)": -12.487505400000003,
"LogP": 5.284040000000005,
"Molecular Weight": 492.6710000000003,
"QED": 0.3180254057214067
} | C31H36N6 | ['[16*]c1c(C)cccc1C', '[9*]n1nnnc1[14*]', '[4*]C([8*])CC[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[4*]C([8*])CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C([8*])CC[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1c(C)cccc1C', ['9', '16']]] |
CC(=O)N[C@@H](CC(=O)N1CCCCCC1)c1ccc(Br)cc1 | {
"ESOL (logS)": -7.033149400000002,
"LogP": 3.4190000000000023,
"Molecular Weight": 367.2869999999999,
"QED": 0.8866912894815309
} | C17H23BrN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N1CCCCCC1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Nc1cccc2cc[nH]c12 | {
"ESOL (logS)": -1.5639921999999997,
"LogP": 1.7501,
"Molecular Weight": 132.166,
"QED": 0.5266525259142135
} | C8H8N2 | ['Nc1cccc2cc[nH]c12'] | [] |
COCCCNS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C | {
"ESOL (logS)": -7.7656738,
"LogP": 1.8039399999999997,
"Molecular Weight": 323.41800000000006,
"QED": 0.7887145733677849
} | C15H21N3O3S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['5', '12']], ['[9*]n1nc(C)c(S([12*])(=O)=O)c1C', '[16*]c1ccccc1', ['9', '16']]] |
O=C(/C=C/c1cccc(Cl)c1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.628585600000005,
"LogP": 7.517000000000004,
"Molecular Weight": 527.2380000000002,
"QED": 0.13599868621906355
} | C22H11Cl2F3N2O6 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1[16*]', '[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[7*]=Cc1cccc(Cl)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1[16*]', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', ... |
O=C(CCNC(=O)C1CC2CCC1C2)NCc1ccncc1 | {
"ESOL (logS)": -6.852006999999999,
"LogP": 1.6402999999999992,
"Molecular Weight": 301.39,
"QED": 0.8388770896724599
} | C17H23N3O2 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1C2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1C2', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 | {
"ESOL (logS)": -8.6893904,
"LogP": 3.4635000000000016,
"Molecular Weight": 444.41700000000003,
"QED": 0.6076528731932441
} | C21H19F3N6O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[9*]n1cncn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']... |
Fc1ccccc1-n1cc(NCc2csc(C3CC3)n2)cn1 | {
"ESOL (logS)": -7.586373800000002,
"LogP": 3.9574000000000025,
"Molecular Weight": 314.38900000000007,
"QED": 0.7749847320078633
} | C16H15FN4S | ['[16*]c1ccccc1F', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -7.7629542,
"LogP": 2.2981,
"Molecular Weight": 381.47600000000017,
"QED": 0.7802780346518792
} | C22H27N3O3 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ... |
Cc1ccc(C2OCCCC2C(=O)NCCC(O)C(F)(F)F)cc1 | {
"ESOL (logS)": -7.1733368,
"LogP": 2.892220000000001,
"Molecular Weight": 345.361,
"QED": 0.8627063713733543
} | C17H22F3NO3 | ['[16*]c1ccc(C)cc1', '[13*]C1OCCCC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(O)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1OCCCC1[15*]', ['6', '15']], ['[13*]C1OCCCC1[15*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
Oc1ccc(CNc2ccc(Cl)cn2)cc1F | {
"ESOL (logS)": -5.307425200000001,
"LogP": 3.1918000000000015,
"Molecular Weight": 252.67600000000002,
"QED": 0.8818469477476737
} | C12H10ClFN2O | ['[16*]c1ccc(O)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c(F)c1', ['8', '16']]] |
COc1ccc(NC(=O)Cn2nc3ccc(-c4ccc(Cl)cc4)nn3c2=O)cc1 | {
"ESOL (logS)": -7.353945600000001,
"LogP": 2.8587000000000007,
"Molecular Weight": 409.83300000000014,
"QED": 0.5470109175060406
} | C20H16ClN5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', ['8', '9']], ['[9*]n1nc2ccc([14*])nn2c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOc1ccc(-c2nnc(NC(=O)c3c(OC)cccc3OC)s2)cc1 | {
"ESOL (logS)": -9.321938000000003,
"LogP": 3.873300000000002,
"Molecular Weight": 385.44500000000005,
"QED": 0.6646978882771657
} | C19H19N3O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c... |
CCC(=O)N1CCN(c2ccc(Cl)cc2)C(=O)C1C | {
"ESOL (logS)": -4.386312,
"LogP": 2.3137,
"Molecular Weight": 280.75500000000005,
"QED": 0.8340689402323
} | C14H17ClN2O2 | ['[1*]C(=O)CC', '[5*]N1CCN([10*])C(=O)C1C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[5*]N1CCN([10*])C(=O)C1C', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
Fc1ccc(-c2nc3ccc(N4CCOCC4)nn3c2-c2ccccc2-c2ccccc2)cc1 | {
"ESOL (logS)": -8.857985400000004,
"LogP": 5.706000000000005,
"Molecular Weight": 450.5170000000001,
"QED": 0.3519911156618171
} | C28H23FN4O | ['[16*]c1ccc(F)cc1', '[14*]c1ccc2nc([14*])c([14*])n2n1', '[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[5*]N1CCOCC1', '[14*]c1ccc2nc([14*])c([14*])n2n1', ['5', '14']], ['[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COCc1cccc(CNS(=O)(=O)c2ccc(C(C)=O)cc2)c1 | {
"ESOL (logS)": -8.3410188,
"LogP": 2.514100000000001,
"Molecular Weight": 333.40900000000005,
"QED": 0.790358805055479
} | C17H19NO4S | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc4ccc(O)cc4oc3=O)nn2)CC1 | {
"ESOL (logS)": -7.305120600000003,
"LogP": 3.209200000000002,
"Molecular Weight": 517.6330000000003,
"QED": 0.40868080417778313
} | C23H27N5O5S2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN(C(=S)S[11*])CC1', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1cc2ccc(O)cc2oc1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN(C(=S)S[11*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '11']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[... |
CCCN1CCC=C2c3cc(O)ccc3OCC21 | {
"ESOL (logS)": -4.247945400000001,
"LogP": 2.652300000000001,
"Molecular Weight": 245.32199999999997,
"QED": 0.8691277438516004
} | C15H19NO2 | ['[4*]CCC', '[5*]N1CCC=C2c3cc(O)ccc3OCC21'] | [['[4*]CCC', '[5*]N1CCC=C2c3cc(O)ccc3OCC21', ['4', '5']]] |
O=C(NCc1ccco1)c1nc2c3c4c(sc3ncn2n1)CCC4 | {
"ESOL (logS)": -5.117097000000001,
"LogP": 2.3507000000000007,
"Molecular Weight": 339.3800000000001,
"QED": 0.6191443267345658
} | C16H13N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1nc2c3c4c(sc3ncn2n1)CCC4'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c3c4c(sc3ncn2n1)CCC4', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN(C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1.Cl | {
"ESOL (logS)": -10.256772000000002,
"LogP": 3.268400000000002,
"Molecular Weight": 446.40000000000015,
"QED": 0.6324115695258143
} | C19H25Cl2N3O3S | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N([5*])C', '[16*]c1ccccc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']]] |
COc1cc2c3c(n(CCCN4CCSCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 | {
"ESOL (logS)": -8.892878800000002,
"LogP": 3.397700000000002,
"Molecular Weight": 494.5690000000003,
"QED": 0.40369722719526
} | C26H26N2O6S | ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', '[4*]CCC[8*]', '[5*]N1CCSCC1', '[3*]OC'] | [['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCSCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['8', '9']]] |
CN(C)c1[nH]c2cccnc2c1C#N | {
"ESOL (logS)": -2.4159169999999994,
"LogP": 1.5005799999999998,
"Molecular Weight": 186.21799999999996,
"QED": 0.7338321243983662
} | C10H10N4 | ['[5*]N(C)C', '[14*]c1[nH]c2cccnc2c1C#N'] | [['[5*]N(C)C', '[14*]c1[nH]c2cccnc2c1C#N', ['5', '14']]] |
FC(F)(F)CCc1ccnc(NCc2nc[nH]n2)n1 | {
"ESOL (logS)": -5.8379218,
"LogP": 1.701699999999999,
"Molecular Weight": 272.23400000000004,
"QED": 0.865656670338701
} | C10H11F3N6 | ['[8*]CCC(F)(F)F', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc[nH]n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]CCC(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc[nH]n1', ['8', '14']]] |
Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccn1 | {
"ESOL (logS)": -10.091113400000001,
"LogP": 3.9186000000000023,
"Molecular Weight": 472.9670000000002,
"QED": 0.5660003688339718
} | C25H27ClF2N4O | ['Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]... |
CS[C@H](C)C(=O)N(CCc1ccc(C)cc1)C[C@@H]1CCCO1 | {
"ESOL (logS)": -8.892083800000002,
"LogP": 3.2966200000000017,
"Molecular Weight": 321.4860000000001,
"QED": 0.7715906313781122
} | C18H27NO2S | ['[11*]SC', '[1*]C(=O)[C@H]([4*])C', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccc(C)cc1', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]SC', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1ccc(NC(=O)c2c(C)nc3ccc(N)cn23)cc1C | {
"ESOL (logS)": -4.6982774,
"LogP": 3.0940600000000007,
"Molecular Weight": 294.35800000000006,
"QED": 0.7625289381770761
} | C17H18N4O | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(C)nc2ccc(N)cn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ccc(N)cn12', ['6', '14']]] |
CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -26.301895400000006,
"LogP": 0.5853000000000118,
"Molecular Weight": 992.1219999999997,
"QED": 0.033197791464860876
} | C47H61N9O13S | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[4*][C@... | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1',... |
CCn1nc(C)cc1C(=O)Nc1nnc(COc2ccccc2)o1 | {
"ESOL (logS)": -7.309736399999999,
"LogP": 2.42572,
"Molecular Weight": 327.344,
"QED": 0.7468759157782052
} | C16H17N5O3 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ... |
O=C(NCc1ccc(-n2cncn2)nc1)c1ccc2c(c1)CCO2 | {
"ESOL (logS)": -5.2924440000000015,
"LogP": 1.5272000000000001,
"Molecular Weight": 321.34000000000015,
"QED": 0.7878233956738915
} | C17H15N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCO2', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COc1ccc2c(c1)Sc1ccccc1N2CCN(C)C | {
"ESOL (logS)": -6.830132400000002,
"LogP": 3.8595000000000033,
"Molecular Weight": 300.427,
"QED": 0.851372485718802
} | C17H20N2OS | ['[3*]OC', '[5*]N1c2ccccc2Sc2cc([16*])ccc21', '[4*]CC[4*]', '[5*]N(C)C'] | [['[3*]OC', '[5*]N1c2ccccc2Sc2cc([16*])ccc21', ['3', '16']], ['[4*]CC[4*]', '[5*]N1c2ccccc2Sc2cc([16*])ccc21', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']]] |
Cn1nc2n(c1=O)CCN(CCC(=O)Nc1ccc(C#N)cc1)C2 | {
"ESOL (logS)": -4.483096400000001,
"LogP": 0.29788000000000087,
"Molecular Weight": 326.36000000000007,
"QED": 0.8714836254577685
} | C16H18N6O2 | ['[5*]N1CCn2c(nn(C)c2=O)C1', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCn2c(nn(C)c2=O)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
Cn1cnnc1CNCc1ccc(OC(F)F)c(Br)c1 | {
"ESOL (logS)": -7.5917546,
"LogP": 2.4688000000000008,
"Molecular Weight": 347.163,
"QED": 0.8724016283431674
} | C12H13BrF2N4O | ['[14*]c1nncn1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nncn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']]] |
Cc1c(-c2ccccc2F)nc2cccc(F)c2c1N1CCS(=O)(=O)c2ccc(N3CCOCC3)cc21 | {
"ESOL (logS)": -8.205616400000004,
"LogP": 5.2504200000000045,
"Molecular Weight": 521.5890000000004,
"QED": 0.3670782112434779
} | C28H25F2N3O3S | ['[14*]c1nc2cccc(F)c2c([16*])c1C', '[16*]c1ccccc1F', '[5*]N1CCS(=O)(=O)c2ccc([16*])cc21', '[5*]N1CCOCC1'] | [['[5*]N1CCS(=O)(=O)c2ccc([16*])cc21', '[14*]c1nc2cccc(F)c2c([16*])c1C', ['5', '16']], ['[5*]N1CCOCC1', '[5*]N1CCS(=O)(=O)c2ccc([16*])cc21', ['5', '16']], ['[14*]c1nc2cccc(F)c2c([16*])c1C', '[16*]c1ccccc1F', ['14', '16']]] |
O=c1[nH]c(CN2CCCC(C(F)(F)F)C2)nc2ccsc12 | {
"ESOL (logS)": -4.695590200000002,
"LogP": 2.7589000000000015,
"Molecular Weight": 317.336,
"QED": 0.926398528501532
} | C13H14F3N3OS | ['[14*]c1nc2ccsc2c(=O)[nH]1', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccsc2c(=O)[nH]1', ['8', '14']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CC[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O | {
"ESOL (logS)": -10.247629600000003,
"LogP": 3.896500000000003,
"Molecular Weight": 553.6830000000003,
"QED": 0.532496764857897
} | C29H40FN7O3 | ['[8*]CC', '[5*]N1C[C@@]([15*])(F)C(=O)N(C)c2cnc([14*])nc21', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCN(C)CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1C[C@@]([15*])(F)C(=O)N(C)c2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1C[C@@]([15*])(F)C(=O)N(C)c2cnc([14*])nc21', '[15*]C1CCCC1', ['5', '15']],... |
COc1ccc(CCc2nc(CCC(=O)NO)cs2)cc1OC | {
"ESOL (logS)": -8.819365600000001,
"LogP": 2.3835000000000006,
"Molecular Weight": 336.41300000000007,
"QED": 0.5713479827799343
} | C16H20N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC[8*]', '[14*]c1csc([14*])n1', '[8*]CCC(=O)NO', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CCC(=O)NO', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SC(C)C3)cc1 | {
"ESOL (logS)": -8.5718028,
"LogP": 3.4651000000000014,
"Molecular Weight": 446.5790000000002,
"QED": 0.4582983078343265
} | C19H18N4O3S3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[9*]n1c([14*])nc2c(c1=O)SC(C)C2', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', ['11', '... |
CCCN(C(=O)c1[nH]c(C)c(C(=O)OCC)c1C)[C@H]1CCc2ccccc2C1 | {
"ESOL (logS)": -9.044827000000002,
"LogP": 4.217940000000004,
"Molecular Weight": 382.50400000000013,
"QED": 0.7611312092531545
} | C23H30N2O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[15*][C@H]1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCc2ccccc2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[1... |
C#CCNC(C(=O)Nc1ccccc1OCC)c1ccccc1 | {
"ESOL (logS)": -8.4843392,
"LogP": 2.9879000000000016,
"Molecular Weight": 308.381,
"QED": 0.7731973735828382
} | C19H20N2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1',... |
CC(C)NC(=O)CCNC(=O)N1CCCC1c1ccc(F)cc1 | {
"ESOL (logS)": -6.8984022,
"LogP": 2.5869,
"Molecular Weight": 321.39599999999996,
"QED": 0.8754750123166006
} | C17H24FN3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCN(Cc1ccncc1)C(=O)C(C)n1ccnc1C(C)C | {
"ESOL (logS)": -7.775573200000001,
"LogP": 3.0112000000000014,
"Molecular Weight": 300.40600000000006,
"QED": 0.823735269248007
} | C17H24N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C(=O)C([8*])C', '[9*]n1ccnc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1ccnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)CC1 | {
"ESOL (logS)": -10.5605522,
"LogP": 2.7238000000000007,
"Molecular Weight": 473.9610000000002,
"QED": 0.4794608277893955
} | C23H28ClN5O4 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[1*]C([6*])=... |
CC(C(=O)N1CCCC(n2cncn2)C1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.057268800000001,
"LogP": 2.0165,
"Molecular Weight": 342.39900000000017,
"QED": 0.8534168589374622
} | C18H22N4O3 | ['[1*]C(=O)C([8*])C', '[5*]N1CCCC([15*])C1', '[9*]n1cncn1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[9*]n1cncn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
Cc1nc(C)c(C(=O)OCc2cc(=O)n(C)c(=O)n2C)s1 | {
"ESOL (logS)": -3.7739855999999996,
"LogP": 0.51434,
"Molecular Weight": 309.347,
"QED": 0.7716799446877611
} | C13H15N3O4S | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']]] |
Fc1cccc(Cl)c1-c1nn(-c2ccccn2)c2c1CNCC2 | {
"ESOL (logS)": -5.153098600000003,
"LogP": 3.3725000000000023,
"Molecular Weight": 328.7780000000002,
"QED": 0.7839970918121875
} | C17H14ClFN4 | ['[16*]c1c(F)cccc1Cl', '[9*]n1nc([14*])c2c1CCNC2', '[14*]c1ccccn1'] | [['[9*]n1nc([14*])c2c1CCNC2', '[14*]c1ccccn1', ['9', '14']], ['[9*]n1nc([14*])c2c1CCNC2', '[16*]c1c(F)cccc1Cl', ['14', '16']]] |
Nc1ccc2cc(-c3nc4ccccc4o3)cnc2n1 | {
"ESOL (logS)": -3.7128124000000007,
"LogP": 3.020200000000001,
"Molecular Weight": 262.272,
"QED": 0.5701401656752946
} | C15H10N4O | ['[16*]c1cnc2nc(N)ccc2c1', '[14*]c1nc2ccccc2o1'] | [['[14*]c1nc2ccccc2o1', '[16*]c1cnc2nc(N)ccc2c1', ['14', '16']]] |
Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2C)cc1 | {
"ESOL (logS)": -5.717648600000001,
"LogP": 3.2755400000000012,
"Molecular Weight": 310.3320000000001,
"QED": 0.8073956270470067
} | C17H15FN4O | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
O=C(CSc1ccc(-c2cccnc2)nn1)c1cccs1 | {
"ESOL (logS)": -7.339436400000001,
"LogP": 3.5751000000000017,
"Molecular Weight": 313.40700000000004,
"QED": 0.5321634905359846
} | C15H11N3OS2 | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[16*]c1cccnc1', '[14*]c1cccs1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1cccnc1', ['14', '16']]] |
CN1C(=O)CCc2cc(NC(=O)Nc3c(F)cccc3F)ccc21 | {
"ESOL (logS)": -5.3264104,
"LogP": 3.517800000000002,
"Molecular Weight": 331.32200000000006,
"QED": 0.8843866537099094
} | C17H15F2N3O2 | ['[16*]c1ccc2c(c1)CCC(=O)N2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']]] |
COc1ccc(C)cc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C | {
"ESOL (logS)": -7.1694508000000035,
"LogP": 3.7140600000000026,
"Molecular Weight": 412.51500000000027,
"QED": 0.7039382243895874
} | C21H24N4O3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2nc(C)nc([14*])c2c1C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1sc2nc(C)nc([14*])c2c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)nc([14*])c2c1C', ['6', '14']]] |
CCNC(=O)CN1CCN(c2c(N)cccc2Cl)CC1 | {
"ESOL (logS)": -4.987761400000001,
"LogP": 1.1803000000000006,
"Molecular Weight": 296.8020000000001,
"QED": 0.8192849859650607
} | C14H21ClN4O | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1c(N)cccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(N)cccc1Cl', ['5', '16']]] |
COCCN(CCOC)C(=O)c1ccc(SCc2ccc(C)cc2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -12.655020600000004,
"LogP": 3.930520000000003,
"Molecular Weight": 418.51500000000016,
"QED": 0.31239450609141417
} | C21H26N2O5S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ... |
Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)n1-c1cc(Br)cc2cccnc12 | {
"ESOL (logS)": -9.609196200000001,
"LogP": 3.918020000000002,
"Molecular Weight": 567.8780000000002,
"QED": 0.3374612598279951
} | C20H16BrClN6O3S2 | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1Cl', '[16*]c1cc(Br)cc2cccnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1Cl', ['5', '16']], ['[9*]n1c([14*])nnc1C', '[16*]c1cc(Br)cc2cccnc12', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cccc(Cl)c1 | {
"ESOL (logS)": -6.887974200000002,
"LogP": 3.2520000000000024,
"Molecular Weight": 360.841,
"QED": 0.7742876811739705
} | C19H21ClN2O3 | ['[10*]N1C(=O)CC(=O)N([10*])C1=O', '[15*][C@H]1C[C@H]2CC[C@@H]1C2', '[8*]CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]CC[8*]', '[10*]N1C(=O)CC(=O)N([10*])C1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[10*]N1C(=O)CC(=O)N([10*])C1=O', '[15*][C@H]1C[C@H]2CC[C@@H]1C2', ['10', '15']]] |
O=C(O)C(F)(F)F.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 | {
"ESOL (logS)": -10.917066000000002,
"LogP": 5.900200000000005,
"Molecular Weight": 728.6999999999999,
"QED": 0.14967836420596792
} | C34H29F5N6O5S | ['O=C(O)C(F)(F)F', '[1*]C([1*])=O', '[3*]O[3*]', '[14*]c1ncnc2cc(C#C[C@@H]3C[C@@H]([15*])CN3)sc12', '[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1cc(F)ccc1F', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncnc2cc(C#C[C@@H]3C[C@@H]([15*])CN3)sc12', ['3', '15']], ['[5*]N[5*]', '[14*]c1ncnc2cc(C#C[C@@H]3C[C@@H]([15*])CN3)sc12', ['5', '14']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', ... |
Cn1cc(C2CN(CCF)C2)c2ccc(-n3ccc(-c4ccc(F)cc4)cc3=O)cc21 | {
"ESOL (logS)": -8.714265000000003,
"LogP": 4.504000000000004,
"Molecular Weight": 419.47500000000014,
"QED": 0.4767340806823068
} | C25H23F2N3O | ['[16*]c1ccc2c([16*])cn(C)c2c1', '[5*]N1CC([15*])C1', '[4*]CCF', '[9*]n1ccc([16*])cc1=O', '[16*]c1ccc(F)cc1'] | [['[4*]CCF', '[5*]N1CC([15*])C1', ['4', '5']], ['[9*]n1ccc([16*])cc1=O', '[16*]c1ccc2c([16*])cn(C)c2c1', ['9', '16']], ['[5*]N1CC([15*])C1', '[16*]c1ccc2c([16*])cn(C)c2c1', ['15', '16']], ['[9*]n1ccc([16*])cc1=O', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCOc1cccc(C(=O)NC2CCCc3ncncc32)c1 | {
"ESOL (logS)": -6.0037206,
"LogP": 2.6827000000000005,
"Molecular Weight": 297.358,
"QED": 0.9420665762496392
} | C17H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]NC1CCCc2ncncc21'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2ncncc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(NC(=O)CC1CSc2nccc(=O)n21)c1ccccc1 | {
"ESOL (logS)": -5.718755600000001,
"LogP": 2.1576000000000004,
"Molecular Weight": 315.398,
"QED": 0.8782702015905912
} | C16H17N3O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC1CSc2nccc(=O)n21', '[16*]c1ccccc1'] | [['[1*]C(=O)CC1CSc2nccc(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncc(C(C)NCC2(c3ccccc3)CCC2)s1 | {
"ESOL (logS)": -7.7130854000000015,
"LogP": 4.224020000000003,
"Molecular Weight": 286.44399999999996,
"QED": 0.8896911201190334
} | C17H22N2S | ['[14*]c1cnc(C)s1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1 | {
"ESOL (logS)": -6.5585722,
"LogP": 2.4073200000000003,
"Molecular Weight": 327.413,
"QED": 0.7533109907073903
} | C16H17N5OS | ['[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]CN', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[8*]CN', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(OC2CCN(C3CCCCC3)CC2)cc1 | {
"ESOL (logS)": -5.977832000000001,
"LogP": 3.734180000000003,
"Molecular Weight": 284.40299999999996,
"QED": 0.8481538743728222
} | C18H24N2O | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCCCC1', ['5', '15']]] |
CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 | {
"ESOL (logS)": -8.898745800000004,
"LogP": 4.802500000000003,
"Molecular Weight": 450.8340000000002,
"QED": 0.5383240925145493
} | C23H15ClN2O6 | ['[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc(Cl)c([16*])c1', '[6*]C(=O)O', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C1C(=O)N([10*])N=C1C', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1cc2ccccc2[nH]1)N1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -4.1388686,
"LogP": 1.8623,
"Molecular Weight": 297.35800000000006,
"QED": 0.9196454000528722
} | C17H19N3O2 | ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1cc(C)n(-c2ccc(NC(=O)c3cnc4onc(C)c4c3)cn2)n1 | {
"ESOL (logS)": -5.569937000000001,
"LogP": 2.981060000000001,
"Molecular Weight": 348.3660000000001,
"QED": 0.6109617497254364
} | C18H16N6O2 | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CCN(CC)c1ncnc2c1ncn2[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1 | {
"ESOL (logS)": -8.062692400000005,
"LogP": 4.461300000000004,
"Molecular Weight": 480.65700000000044,
"QED": 0.6954142460945045
} | C27H40N6O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1', ['9', '13']]] |
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