smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1 | {
"ESOL (logS)": -6.088303400000002,
"LogP": 3.6427000000000023,
"Molecular Weight": 343.4520000000001,
"QED": 0.8334299729691326
} | C18H21N3O2S | ['[5*]N1CCC(C)CC1', '[16*]c1ccccc1[16*]', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]N1CCC(C)CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
O=C(Nc1ncccn1)C1C(=O)N2c3ccccc3Cc3cccc1c32 | {
"ESOL (logS)": -4.864901600000001,
"LogP": 2.7814000000000014,
"Molecular Weight": 342.3580000000001,
"QED": 0.7268124335256733
} | C20H14N4O2 | ['[1*]C(=O)C1C(=O)N2c3ccccc3Cc3cccc1c32', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C1C(=O)N2c3ccccc3Cc3cccc1c32', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']]] |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)ON1C(=O)CCC1=O | {
"ESOL (logS)": -19.631440400000002,
"LogP": 1.0959000000000079,
"Molecular Weight": 797.9069999999998,
"QED": 0.06498412484866163
} | C39H55N7O11 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])CCCCN', '[3*]ON1C(=O)CCC1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])CCCCN', '[3*]ON1C(=O)CCC1=O', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', ... |
CCNc1ccc(Cl)cc1C(=O)NCC(N)=O | {
"ESOL (logS)": -5.351118,
"LogP": 0.9868999999999997,
"Molecular Weight": 255.70499999999996,
"QED": 0.7335267880740889
} | C11H14ClN3O2 | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
Cc1cnccc1-n1nc(C(C)C)nc1CC1NC(=O)c2ccccc21 | {
"ESOL (logS)": -6.524448000000001,
"LogP": 3.1213200000000016,
"Molecular Weight": 347.4220000000001,
"QED": 0.7869066207177207
} | C20H21N5O | ['[16*]c1ccncc1C', '[9*]n1nc([14*])nc1[14*]', '[8*]C(C)C', '[8*]CC1NC(=O)c2ccccc21'] | [['[8*]C(C)C', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]CC1NC(=O)c2ccccc21', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccncc1C', ['9', '16']]] |
C[C@H]1CN(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c(Cl)c2)C[C@@H](C)O1 | {
"ESOL (logS)": -9.036978600000005,
"LogP": 5.010900000000005,
"Molecular Weight": 550.0180000000001,
"QED": 0.501904808065217
} | C24H28ClF4N3O3S | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1Cl', '[5*]N1CCN([5*])[C@H](C)C1', '[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N1CCN([5*])[C@H](C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1Cl', ['5', '12']], ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1Cl', ['5', '16']], ['[5*]N1CCN([5*])[C@H](C)C1', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
C[C@H](CN1CNc2c1nc[nH]c2=O)OCP(=O)(O)O | {
"ESOL (logS)": -4.3640872,
"LogP": -0.5004,
"Molecular Weight": 290.216,
"QED": 0.534279641299968
} | C9H15N4O5P | ['[4*]C[C@H]([4*])C', '[5*]N1CNc2c1nc[nH]c2=O', '[3*]OCP(=O)(O)O'] | [['[3*]OCP(=O)(O)O', '[4*]C[C@H]([4*])C', ['3', '4']], ['[4*]C[C@H]([4*])C', '[5*]N1CNc2c1nc[nH]c2=O', ['4', '5']]] |
Cc1scc(C(=O)NCCN2CCOCC2)c1C | {
"ESOL (logS)": -5.032940599999999,
"LogP": 1.4269399999999999,
"Molecular Weight": 268.3819999999999,
"QED": 0.8979036826418978
} | C13H20N2O2S | ['[16*]c1csc(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1csc(C)c1C', ['6', '16']]] |
S=c1[nH]nc(C(c2ccccc2)c2ccccc2)s1 | {
"ESOL (logS)": -6.319296500000001,
"LogP": 4.380890000000002,
"Molecular Weight": 284.40900000000005,
"QED": 0.7229785968271948
} | C15H12N2S2 | ['[14*]c1n[nH]c(=S)s1', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C([8*])[8*]', '[14*]c1n[nH]c(=S)s1', ['8', '14']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Cl)c2c1CCC(CN1CCC(C(N)=O)CC1)=C2 | {
"ESOL (logS)": -6.4236164,
"LogP": 2.8755000000000006,
"Molecular Weight": 334.8470000000001,
"QED": 0.9207664195072381
} | C18H23ClN2O2 | ['[3*]OC', '[4*]CC1=Cc2c(Cl)ccc([16*])c2CC1', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[3*]OC', '[4*]CC1=Cc2c(Cl)ccc([16*])c2CC1', ['3', '16']], ['[4*]CC1=Cc2c(Cl)ccc([16*])c2CC1', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1cc2c(cc1C)N(CCCO)C(C)(C(C)C)C(=O)N2 | {
"ESOL (logS)": -6.0717186000000005,
"LogP": 2.859040000000001,
"Molecular Weight": 290.407,
"QED": 0.8962670263272569
} | C17H26N2O2 | ['[5*]N1c2cc(C)c(C)cc2NC(=O)C1([13*])C', '[4*]CCCO', '[8*]C(C)C'] | [['[4*]CCCO', '[5*]N1c2cc(C)c(C)cc2NC(=O)C1([13*])C', ['4', '5']], ['[8*]C(C)C', '[5*]N1c2cc(C)c(C)cc2NC(=O)C1([13*])C', ['8', '13']]] |
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O | {
"ESOL (logS)": -8.190707200000006,
"LogP": 0.5647000000000053,
"Molecular Weight": 613.7010000000002,
"QED": 0.2321862071977047
} | C30H47NO12 | ['[3*]OC', '[15*][C@@H]1[C@@H]([15*])[C@@H]([15*])C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[8*]CC=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]OC', '[15*][C@@H]1[C@@H]([15*])[C@@H]([15*])C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@@H]([15*])C[C@@H](C)C(=O)... |
O=C(CSc1nc(O)cc(C(F)(F)F)n1)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.820567800000002,
"LogP": 2.3382000000000005,
"Molecular Weight": 387.3390000000002,
"QED": 0.6007987614828965
} | C15H12F3N3O4S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc(O)nc([14*])n1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1cc(O)nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc(O)nc([14*])n1', ['11', '14']]] |
COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnnn1 | {
"ESOL (logS)": -6.274856400000001,
"LogP": 1.7801199999999997,
"Molecular Weight": 345.38400000000007,
"QED": 0.7566125480746548
} | C15H15N5O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', '[9*]n1cnnn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
Nc1ccc(F)c(NC(=O)c2cccc(Br)c2)c1 | {
"ESOL (logS)": -5.1289566,
"LogP": 3.4227000000000007,
"Molecular Weight": 309.13800000000003,
"QED": 0.835202247138432
} | C13H10BrFN2O | ['[16*]c1cc(N)ccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
C/C=C1/CN2CC[C@@]34c5ccccc5N5[C@@H]6O[C@@]([C@H]1C[C@H]23)([C@@H](OC)N1c2ccccc2[C@]23CCN7C/C(=C/C)[C@H](C[C@H]72)[C@@H]6[C@H]13)[C@H]54 | {
"ESOL (logS)": -7.087479400000006,
"LogP": 5.045200000000005,
"Molecular Weight": 600.8070000000004,
"QED": 0.4265876836370685
} | C39H44N4O2 | ['[7*]=CC', '[7*]=C1CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@H]3O[C@]6([C@@H]7N3c3ccccc3[C@@]73CCN7CC(=[7*])[C@@H]6C[C@H]73)[C@H]5[13*])[C@H]1C[C@H]24', '[3*]OC', '[7*]=CC'] | [['[3*]OC', '[7*]=C1CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@H]3O[C@]6([C@@H]7N3c3ccccc3[C@@]73CCN7CC(=[7*])[C@@H]6C[C@H]73)[C@H]5[13*])[C@H]1C[C@H]24', ['3', '13']], ['[7*]=CC', '[7*]=C1CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@H]3O[C@]6([C@@H]7N3c3ccccc3[C@@]73CCN7CC(=[7*])[C@@H]6C[C@H]73)[C@H]5[13*])[C@H]1C[C@H]24', ['7', '7']... |
O=C(/C=C/C(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -4.025157599999992,
"LogP": -10.976800000000017,
"Molecular Weight": 762.6680000000006,
"QED": 0.08205473558251435
} | C28H46N2O22 | ['[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O... | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1... |
CO[C@H]1CCCC[C@@H]1NC(=O)NCCc1c[nH]c2cccc(C)c12 | {
"ESOL (logS)": -7.316193400000001,
"LogP": 3.275620000000001,
"Molecular Weight": 329.4440000000001,
"QED": 0.787966718817831
} | C19H27N3O2 | ['[3*]OC', '[15*][C@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2cccc(C)c12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@H]1CCCC[C@@H]1[15*]', ['3', '15']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[4*]CC[8*]', '[16*]c1c[nH]c2cccc(C)c12', ['8', '16']]] |
CCOC(=O)C1CCN(S(=O)(=O)c2c(C)nn(CC)c2C)CC1 | {
"ESOL (logS)": -6.208077000000001,
"LogP": 1.4836399999999996,
"Molecular Weight": 343.4490000000002,
"QED": 0.7565822093182273
} | C15H25N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['8', '9']]] |
Cc1nnc2n1CC(NC(=O)c1ccc(Oc3ccccc3)nc1)CC2 | {
"ESOL (logS)": -6.090973400000001,
"LogP": 2.5186200000000003,
"Molecular Weight": 349.3940000000001,
"QED": 0.7825703821896535
} | C19H19N5O2 | ['[15*]C1CCc2nnc(C)n2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCc2nnc(C)n2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
COC(=O)c1ccc2c(=O)[nH]c(-c3ccc(OC)c(OC)c3)nc2c1 | {
"ESOL (logS)": -5.956234000000001,
"LogP": 2.3939000000000004,
"Molecular Weight": 340.3350000000001,
"QED": 0.7335271547747603
} | C18H16N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]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([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', ['6', '16']], ['[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(C(=O)NCCc1cccs1)N(C)CCC#N | {
"ESOL (logS)": -7.3690598,
"LogP": 1.6407799999999997,
"Molecular Weight": 265.38199999999995,
"QED": 0.8151522500634837
} | C13H19N3OS | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CN(C)CCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@H](C=O)CCCCN | {
"ESOL (logS)": -47.0494714,
"LogP": -1.0363999999999989,
"Molecular Weight": 1267.8069999999996,
"QED": 0.02555418891653279
} | C62H126N18O9 | ['[5*]N(C)C', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]... |
COc1cccc(-c2csc3nnc(CC#N)n23)c1 | {
"ESOL (logS)": -4.9354278,
"LogP": 2.5324800000000005,
"Molecular Weight": 270.31699999999995,
"QED": 0.7333221805939333
} | C13H10N4OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1csc2nnc([14*])n12', '[8*]CC#N'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC#N', '[14*]c1csc2nnc([14*])n12', ['8', '14']], ['[14*]c1csc2nnc([14*])n12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1 | {
"ESOL (logS)": -19.882100399999995,
"LogP": -2.215,
"Molecular Weight": 837.9919999999995,
"QED": 0.032217034787887226
} | C37H59N17O6 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[8*]CCCN=C(N)N', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])C(C)C', '[9*]n1cc([14*])nn1', '[8*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])C(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4'... |
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(N(C)C)C2 | {
"ESOL (logS)": -6.740815200000003,
"LogP": 4.4021000000000035,
"Molecular Weight": 371.5310000000002,
"QED": 0.7420135578285934
} | C19H21N3OS2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC([15*])C2', '[14*]c1nc2ccccc2s1', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['5', '14']], ['[5*]N(C)C', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['5', '15']], ['[14*]c1nc2ccccc2s1', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['14', '16']]] |
COc1ccc(N)cc1NC(=O)COC(C)c1ccccc1 | {
"ESOL (logS)": -7.632250600000001,
"LogP": 2.9937000000000014,
"Molecular Weight": 300.358,
"QED": 0.8043196392086249
} | C17H20N2O3 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 | {
"ESOL (logS)": -9.700700000000001,
"LogP": 3.913700000000002,
"Molecular Weight": 410.4950000000001,
"QED": 0.6406954234046367
} | C22H22N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '... |
Cl.O=C(CCCN1CC2(c3cccc(O)c3)CCCC1C2)c1ccccc1 | {
"ESOL (logS)": -9.541850000000004,
"LogP": 4.973100000000005,
"Molecular Weight": 385.9350000000002,
"QED": 0.7131855043584676
} | C23H28ClNO2 | ['Cl', '[4*]CCCC([6*])=O', '[5*]N1CC2([15*])CCCC1C2', '[16*]c1cccc(O)c1', '[16*]c1ccccc1'] | [['[4*]CCCC([6*])=O', '[5*]N1CC2([15*])CCCC1C2', ['4', '5']], ['[4*]CCCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]N1CC2([15*])CCCC1C2', '[16*]c1cccc(O)c1', ['15', '16']]] |
Cn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(CCN6CCOCC6)n5)nc3-4)c2)cn1 | {
"ESOL (logS)": -10.422919200000003,
"LogP": 3.239300000000002,
"Molecular Weight": 550.6710000000003,
"QED": 0.3141742743548965
} | C30H34N10O | ['[16*]c1cnn(C)c1', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1',... |
O=C(N[C@@H]1COC[C@H]1O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1 | {
"ESOL (logS)": -9.666422200000001,
"LogP": 4.122000000000002,
"Molecular Weight": 556.3810000000002,
"QED": 0.329043480819815
} | C26H20Cl2FN5O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1COC[C@H]1O', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1Cl', '[14*]c1ncccc1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1COC[C@H]1O', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1Cl', ['6', '16']], [... |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 | {
"ESOL (logS)": -4.4561992,
"LogP": 0.04989999999999978,
"Molecular Weight": 432.3810000000001,
"QED": 0.3310267553587243
} | C21H20O10 | ['[16*]c1cc(O)c2c(=O)c([16*])coc2c1', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c([16*])coc2c1', ['3', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[16*]c1cc(O)c2c(=O)c([16*])coc2c1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
CC(=O)Nc1ccc(C=Cc2nc(-c3ccncc3)no2)cc1 | {
"ESOL (logS)": -6.357267000000001,
"LogP": 3.2604000000000015,
"Molecular Weight": 306.32500000000005,
"QED": 0.7998138475344869
} | C17H14N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc([14*])no1', '[16*]c1ccncc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc([14*])no1', ['7', '7']], ['[7*]=Cc1nc([14*])no1', '[16*]c1ccncc1', ['14', '16']]] |
CCS(=O)(=O)c1ccc(NC(=O)c2cnc3ccc(C)cn23)cc1 | {
"ESOL (logS)": -6.226960200000001,
"LogP": 2.688620000000001,
"Molecular Weight": 343.4080000000001,
"QED": 0.7896305600657739
} | C17H17N3O3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
c1ccc(C(Nc2ccc3nnnn3n2)c2cccs2)cc1 | {
"ESOL (logS)": -5.936743,
"LogP": 2.7823,
"Molecular Weight": 308.37,
"QED": 0.6276576695106626
} | C15H12N6S | ['[16*]c1ccccc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1', '[14*]c1cccs1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1csc(S(=O)(=O)C(C)c2nc(C(C)(C)C)no2)n1 | {
"ESOL (logS)": -5.2337636000000005,
"LogP": 2.666920000000001,
"Molecular Weight": 315.42,
"QED": 0.8652212182308339
} | C12H17N3O3S2 | ['[8*]C(C)S(=O)(=O)c1nc(C)cs1', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[8*]C(C)S(=O)(=O)c1nc(C)cs1', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCCCN(CCCC)CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -15.246991200000004,
"LogP": 6.758100000000008,
"Molecular Weight": 408.61100000000005,
"QED": 0.3309995863733704
} | C25H32N2OS | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1csc([14*])n1', '[... |
CN(C)CC1CCCC/C1=N\OC(=O)c1ccccc1 | {
"ESOL (logS)": -6.096312800000001,
"LogP": 2.951200000000001,
"Molecular Weight": 274.364,
"QED": 0.625930662592841
} | C16H22N2O2 | ['[5*]N(C)C', '[4*]C[8*]', '[3*]O/N=C1\\CCCCC1[15*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O/N=C1\\CCCCC1[15*]', ['1', '3']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[3*]O/N=C1\\CCCCC1[15*]', ['8', '15']]] |
Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(C)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.176306600000002,
"LogP": 2.9888400000000015,
"Molecular Weight": 315.3770000000001,
"QED": 0.6921496980862895
} | C16H21N5O2 | ['[5*]N[C@H]1CCCn2nc(C)nc21', '[4*][C@H]([8*])C', '[16*]c1ccc(C)c([N+](=O)[O-])c1'] | [['[4*][C@H]([8*])C', '[5*]N[C@H]1CCCn2nc(C)nc21', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(C)c([N+](=O)[O-])c1', ['8', '16']]] |
Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccccc1N(C)C | {
"ESOL (logS)": -6.242631600000001,
"LogP": 2.716820000000001,
"Molecular Weight": 332.42500000000007,
"QED": 0.934712193143776
} | C17H20N2O3S | ['[16*]c1cc(S(C)(=O)=O)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1C', ['6', '16']]] |
O=c1c2ccccc2nc(C[n+]2ccccc2)n1-c1cccc(C(F)(F)F)c1.[Br-] | {
"ESOL (logS)": -5.1969768,
"LogP": 0.7442999999999995,
"Molecular Weight": 462.269,
"QED": 0.42196021248356036
} | C21H15BrF3N3O | ['[9*]n1c([14*])nc2ccccc2c1=O', '[8*]C[n+]1ccccc1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[Br-]'] | [['[8*]C[n+]1ccccc1', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1ccc2c(c1)oc(=O)n2C(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -6.699832800000001,
"LogP": 2.3174,
"Molecular Weight": 359.3340000000001,
"QED": 0.6904762487317417
} | C18H17NO7 | ['[3*]OC', '[6*]C(=O)n1c(=O)oc2cc([16*])ccc21', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[6*]C(=O)n1c(=O)oc2cc([16*])ccc21', ['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([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)n1c(=O)oc2cc([16*])ccc21', '[16*]c1cc([16*])c([16*])c([16... |
O=C(c1csc(NCc2ccccc2Cl)n1)N1CCCC1 | {
"ESOL (logS)": -6.761462600000002,
"LogP": 3.6446000000000023,
"Molecular Weight": 321.8330000000002,
"QED": 0.9346644174692478
} | C15H16ClN3OS | ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1cc(C(=O)Nc2ccn(CCN3CCOCC3)n2)ccc1C | {
"ESOL (logS)": -7.0776836,
"LogP": 1.7846199999999997,
"Molecular Weight": 344.4150000000001,
"QED": 0.8651373698166518
} | C18H24N4O3 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']]] |
CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2N)cc1 | {
"ESOL (logS)": -8.2163814,
"LogP": 2.6936,
"Molecular Weight": 316.357,
"QED": 0.7674387218842385
} | C17H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)... |
CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2cccnc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO | {
"ESOL (logS)": -7.3242708000000025,
"LogP": 2.321300000000001,
"Molecular Weight": 491.58900000000045,
"QED": 0.36456206712134426
} | C24H37N5O6 | ['[8*]CC(C)C', '[13*][C@@H]1CCCCN(C)C(=O)OCCC[C@H]([15*])[C@@H]([15*])C(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[6*]C(=O)NO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCCN(C)C(=O)OCCC[C@H]([15*])[C@@H]([15*])C(=O)N1', ['6', '13']], ['[6*]C(=O)NO', '[13*][C@@H]1CCCCN(C)C(=O)OCCC[C@H]([15*])[C@@H]([15*])C(=O)N1', ['6', '15']], ['[8*]CC(C)C', '[13*][C@@H]1CCCCN(C)C(... |
O=C(CSc1nnc[nH]1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -10.204388400000001,
"LogP": 3.4600000000000017,
"Molecular Weight": 418.4820000000001,
"QED": 0.3517384171503752
} | C23H21N3OPS+ | ['[4*]CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[11*]S[11*]', '[14*]c1nnc[nH]1'] | [['[4*]CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc[nH]1', ['11', '14']]] |
CN(C)C(=O)CNc1ccccc1Oc1ncccc1C#N | {
"ESOL (logS)": -6.3960244,
"LogP": 2.2456799999999992,
"Molecular Weight": 296.33000000000004,
"QED": 0.91517589986668
} | C16H16N4O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ncccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1C#N', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccc(N(C)C(=O)c2cnn(-c3ccncc3)c2C)cc1F | {
"ESOL (logS)": -6.470232200000001,
"LogP": 3.000020000000001,
"Molecular Weight": 340.35800000000006,
"QED": 0.7324671990905052
} | C18H17FN4O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CCNc1cc(C(=O)NCc2cnc(C)s2)ccn1 | {
"ESOL (logS)": -6.1827046,
"LogP": 2.2083200000000005,
"Molecular Weight": 276.36499999999995,
"QED": 0.8783501636258549
} | C13H16N4OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
Cc1c(NC(=O)C(C)OC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -9.902812400000002,
"LogP": 2.8092200000000007,
"Molecular Weight": 478.5490000000002,
"QED": 0.48384082526463273
} | C26H30N4O5 | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C... |
CCOCC(=O)NNC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.5133612,
"LogP": 1.9928000000000001,
"Molecular Weight": 330.306,
"QED": 0.8115947258710557
} | C15H17F3N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[4*]CC(=O)NNC([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl | {
"ESOL (logS)": -10.239460800000003,
"LogP": 3.8624800000000037,
"Molecular Weight": 534.5320000000004,
"QED": 0.4818767192295649
} | C27H37Cl2N5O2 | ['[16*]c1cccc(C)c1C', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)nc([14*])c1C', '[16*]c1ccccc1', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)nc([14*])c1C', ['6', '14']], ['[9*]n1c(C)nc([14*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
CCC(C)n1ncc2c(C(=O)C(C#N)c3ccccn3)cc(C)nc21 | {
"ESOL (logS)": -7.476403000000002,
"LogP": 3.5958000000000023,
"Molecular Weight": 333.3950000000001,
"QED": 0.6660795378368125
} | C19H19N5O | ['[8*]C(C)CC', '[9*]n1ncc2c([16*])cc(C)nc21', '[6*]C(=O)C([8*])C#N', '[14*]c1ccccn1'] | [['[6*]C(=O)C([8*])C#N', '[9*]n1ncc2c([16*])cc(C)nc21', ['6', '16']], ['[8*]C(C)CC', '[9*]n1ncc2c([16*])cc(C)nc21', ['8', '9']], ['[6*]C(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(N(C)C)cc3)c2o1 | {
"ESOL (logS)": -10.141746200000004,
"LogP": 6.9332000000000065,
"Molecular Weight": 413.52100000000013,
"QED": 0.37274231518657336
} | C26H27N3O2 | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[14*]c1cc2cccc([16*])c2o1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2cccc([16*])c2o1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cc2cccc([16... |
O=C(c1ccccc1)c1c[nH]c(O)n1 | {
"ESOL (logS)": -3.0049221999999998,
"LogP": 1.3462999999999998,
"Molecular Weight": 188.186,
"QED": 0.6988063500232667
} | C10H8N2O2 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[14*]c1c[nH]c(O)n1'] | [['[6*]C([6*])=O', '[14*]c1c[nH]c(O)n1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | {
"ESOL (logS)": -3.162041600000002,
"LogP": 2.9890000000000025,
"Molecular Weight": 285.31800000000004,
"QED": 0.7313438759221877
} | C17H16FNO2 | ['CN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3'] | [] |
CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccncc1)c1ccccc1 | {
"ESOL (logS)": -8.994068200000001,
"LogP": 4.360700000000003,
"Molecular Weight": 370.456,
"QED": 0.5484938616655738
} | C23H22N4O | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cnc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc2cc([16*])ccc21', ['8', '9']], ['[4*][C@@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NS(=O)(=O)C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -7.979676400000001,
"LogP": 0.9375999999999995,
"Molecular Weight": 520.4820000000002,
"QED": 0.3614836910721485
} | C21H23F3N2O8S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*... |
FC(F)(F)c1cccc2c1CCNC2Cc1cccnc1 | {
"ESOL (logS)": -5.158121800000001,
"LogP": 3.5299000000000014,
"Molecular Weight": 292.304,
"QED": 0.9156428286071315
} | C16H15F3N2 | ['[8*]C(F)(F)F', '[8*]CC1NCCc2c([16*])cccc21', '[16*]c1cccnc1'] | [['[8*]C(F)(F)F', '[8*]CC1NCCc2c([16*])cccc21', ['8', '16']], ['[8*]CC1NCCc2c([16*])cccc21', '[16*]c1cccnc1', ['8', '16']]] |
Cc1nc2ccc(C(=O)NCC3CCC3)cc2nc1C | {
"ESOL (logS)": -5.215177800000001,
"LogP": 2.7765400000000016,
"Molecular Weight": 269.34799999999996,
"QED": 0.9318068254217047
} | C16H19N3O | ['[16*]c1ccc2nc(C)c(C)nc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)c(C)nc2c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
O=C(CCn1cnc2sccc2c1=O)Nc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.864908999999999,
"LogP": 2.3630999999999993,
"Molecular Weight": 339.38000000000005,
"QED": 0.5968258045408111
} | C16H13N5O2S | ['[1*]C(=O)CC[8*]', '[9*]n1cnc2sccc2c1=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
CC(=O)NCc1nnc2n1CCN(Cc1ccc(F)cc1F)CC2 | {
"ESOL (logS)": -5.2711606,
"LogP": 1.2506999999999997,
"Molecular Weight": 335.35800000000006,
"QED": 0.9134423050525787
} | C16H19F2N5O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCC(C)NC(=O)CCNC(=O)c1cc(F)c(Cl)cc1Cl | {
"ESOL (logS)": -8.089550200000001,
"LogP": 3.1671000000000014,
"Molecular Weight": 335.206,
"QED": 0.7847888085358987
} | C14H17Cl2FN2O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)c(Cl)cc1Cl'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(Cl)cc1Cl', ['6', '16']]] |
Cc1ccc(-c2ccccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1 | {
"ESOL (logS)": -8.970716600000003,
"LogP": 4.910820000000005,
"Molecular Weight": 419.5000000000001,
"QED": 0.5896188467572971
} | C25H26FN3O2 | ['[16*]c1ccc(C)cc1[16*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])CC[C@H]1C', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])CC[C@H]1C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(F)cn1', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])CC[C@H]1C', ['8', '15']], ['[14*]c1ccccn1', '[16*]c1ccc(C)cc1[16*]', ['14', '... |
Cc1c[nH]c(=NS(=O)(=O)C2CS(=O)(=O)c3ccccc32)s1 | {
"ESOL (logS)": -3.7800654000000002,
"LogP": 1.1437199999999996,
"Molecular Weight": 344.439,
"QED": 0.8834377777730581
} | C12H12N2O4S3 | ['Cc1c[nH]c(=NS(=O)(=O)C2CS(=O)(=O)c3ccccc32)s1'] | [] |
Cc1ccc(N2CC(C)N(C(=O)Cc3cc(C)no3)CC2=O)cc1 | {
"ESOL (logS)": -5.147419999999999,
"LogP": 2.0978399999999997,
"Molecular Weight": 327.38400000000007,
"QED": 0.8657059273160295
} | C18H21N3O3 | ['[16*]c1ccc(C)cc1', '[5*]N1CC(=O)N([10*])CC1C', '[1*]C(=O)C[8*]', '[14*]c1cc(C)no1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(=O)N([10*])CC1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[5*]N1CC(=O)N([10*])CC1C', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COc1cccc(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1 | {
"ESOL (logS)": -6.311270600000002,
"LogP": 3.9011000000000022,
"Molecular Weight": 374.44800000000015,
"QED": 0.584610025216648
} | C21H22N6O | ['[3*]OC', '[14*]c1cccc([14*])n1', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1cnc(N)nc1', '[8*]C(C)(C)C'] | [['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[8*]C(C)(C)C', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[14*]c1cccc([14*])n1', '[9*]n1c([14*])nc2cc([16*])ccc21', ['14', '14']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1cnc(N)nc1', ['16', '16']]] |
O=C(Nc1cccc2c1C(=O)NC2)c1ccc(OCC(F)F)nc1 | {
"ESOL (logS)": -6.609778799999999,
"LogP": 2.2211999999999996,
"Molecular Weight": 333.2939999999999,
"QED": 0.8791546417837584
} | C16H13F2N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2c1C(=O)NC2', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccc2c1C(=O)NC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
COc1ccc(-c2cnc3cnc(-c4cnn(C)c4)cn23)cc1 | {
"ESOL (logS)": -5.3245162000000015,
"LogP": 2.8054000000000014,
"Molecular Weight": 305.341,
"QED": 0.5838233902949832
} | C17H15N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cn2c([14*])cnc2cn1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cn2c([14*])cnc2cn1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cn2c([14*])cnc2cn1', '[16*]c1cnn(C)c1', ['14', '16']]] |
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)[C@H]2CC[C@H](C#N)C2)C1 | {
"ESOL (logS)": -6.829849800000002,
"LogP": 2.2797800000000006,
"Molecular Weight": 373.4820000000002,
"QED": 0.8623655149727535
} | C18H23N5O2S | ['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', '[15*][C@H]1C[C@@H]([15*])C1', '[8*]CS(=O)(=O)[C@H]1CC[C@H](C#N)C1'] | [['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N([5*])C', '[15*][C@H]1C[C@@H]([15*])C1', ['5', '15']], ['[8*]CS(=O)(=O)[C@H]1CC[C@H](C#N)C1', '[15*][C@H]1C[C@@H]([15*])C1', ['8', '15']]] |
COc1ccc(S(=O)(=O)/C=C/C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)cc1 | {
"ESOL (logS)": -16.837903200000007,
"LogP": 6.364300000000007,
"Molecular Weight": 649.7410000000006,
"QED": 0.13040504329149807
} | C34H36FN3O7S | ['[3*]OC', '[1*]C(=O)/C=C/S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCC1', '[3*]OC'] | [['[1*]C(=O)/C=C/S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[1*]C(=O)/C=C/S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1c... |
CCNc1nc(C)c(C(=O)N(C)Cc2nc(-c3ccncc3)no2)s1 | {
"ESOL (logS)": -7.546575000000001,
"LogP": 2.6005200000000004,
"Molecular Weight": 358.427,
"QED": 0.7231032782309376
} | C16H18N6O2S | ['[4*]CC', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*... |
c1ccc(C(C2Cc3ccccc3O2)n2cncn2)cc1 | {
"ESOL (logS)": -5.3242834,
"LogP": 2.871200000000001,
"Molecular Weight": 277.327,
"QED": 0.7387667058336376
} | C17H15N3O | ['[16*]c1ccccc1', '[8*]C([8*])[8*]', '[13*]C1Cc2ccccc2O1', '[9*]n1cncn1'] | [['[8*]C([8*])[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C([8*])[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(=O)oc2cc(N(CC3CCC3)C(=O)CCN3CCN(C(=O)c4ccco4)CC3)ccc12 | {
"ESOL (logS)": -9.900518800000004,
"LogP": 3.675620000000003,
"Molecular Weight": 477.56100000000026,
"QED": 0.48274387952566433
} | C27H31N3O5 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], [... |
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(C)C)CC1 | {
"ESOL (logS)": -9.204488800000005,
"LogP": 5.388640000000006,
"Molecular Weight": 440.58800000000025,
"QED": 0.6758135181789903
} | C25H36N4O3 | ['[14*]c1noc(C2=CCC([15*])CC2)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[15*]C1CCCCC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C2=CCC([15*])CC2)c1C', ['6', '14']], ['[8*]C(C)C', '[14*]c1noc(C2=CCC([15*])CC2)c1C', ['8', '15']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[15*]C1CCCCC1', ['9', '15']]] |
CC(=O)Oc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc1 | {
"ESOL (logS)": -4.714245000000002,
"LogP": 2.814700000000001,
"Molecular Weight": 325.32000000000005,
"QED": 0.6787422442555223
} | C18H15NO5 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc1', ['3', '16']]] |
COCC(=O)N[C@H]1C[C@@H](Cc2cc(CN3CCCCC3)on2)C1(C)C | {
"ESOL (logS)": -8.290334000000001,
"LogP": 2.3803,
"Molecular Weight": 349.4750000000001,
"QED": 0.8185118153001198
} | C19H31N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])C1(C)C', '[8*]C[8*]', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])C1(C)C', ['5', '15']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[15*][C@@... |
COc1ccc(Cl)cc1CC(=O)Cc1nc(C)cs1 | {
"ESOL (logS)": -7.294630800000001,
"LogP": 3.4678200000000023,
"Molecular Weight": 295.79099999999994,
"QED": 0.8477056567615359
} | C14H14ClNO2S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[8*]CC(=O)C[8*]', '[14*]c1nc(C)cs1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[8*]CC(=O)C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[8*]CC(=O)C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
CC1CCC(NC(=O)Cn2ncc3ccccc32)CC1 | {
"ESOL (logS)": -5.199112800000002,
"LogP": 2.731200000000001,
"Molecular Weight": 271.36400000000003,
"QED": 0.9327106380670679
} | C16H21N3O | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21', ['8', '9']]] |
Cc1cc(C)n(CCC(=O)Nc2ccc3c(c2)NC(=O)CO3)n1 | {
"ESOL (logS)": -5.4585122,
"LogP": 1.8596399999999995,
"Molecular Weight": 314.34500000000014,
"QED": 0.9017939657070073
} | C16H18N4O3 | ['[9*]n1nc(C)cc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
C[NH+](C)CCn1cnc2c(c1=[NH2+])[C@@H](c1ccccc1)c1ccc(O)cc1O2 | {
"ESOL (logS)": -4.395290800000002,
"LogP": -0.32109999999999744,
"Molecular Weight": 364.4490000000001,
"QED": 0.46448843111268795
} | C21H24N4O2+2 | ['[5*][NH+](C)C', '[4*]CC[8*]', '[9*]n1cnc2c(c1=[NH2+])[C@@H](c1ccccc1)c1ccc(O)cc1O2'] | [['[4*]CC[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cnc2c(c1=[NH2+])[C@@H](c1ccccc1)c1ccc(O)cc1O2', ['8', '9']]] |
COc1ccc(CCNC(=O)N2CCC(C(N)=O)CC2)cc1 | {
"ESOL (logS)": -5.8244416,
"LogP": 1.1445999999999998,
"Molecular Weight": 305.37800000000004,
"QED": 0.855389754019092
} | C16H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccc(F)c3)cc12 | {
"ESOL (logS)": -6.685588600000001,
"LogP": 3.256540000000002,
"Molecular Weight": 338.382,
"QED": 0.7669337207359327
} | C20H19FN2O2 | ['[16*]c1cc2c(C)ccc(C)c2[nH]c1=O', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc2c(C)ccc(C)c2[nH]c1=O', ['8', '16']]] |
O=C(c1cc(F)cc(Br)c1)N(CCO)C1CCCC1 | {
"ESOL (logS)": -6.517360400000001,
"LogP": 2.965300000000001,
"Molecular Weight": 330.1970000000002,
"QED": 0.9220678552657042
} | C14H17BrFNO2 | ['[1*]C([6*])=O', '[16*]c1cc(F)cc(Br)c1', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(Br)c1', ['6', '16']]] |
Cc1ccncc1NC(=O)NC(CN1CCOCC1)c1ccccc1 | {
"ESOL (logS)": -6.88321,
"LogP": 2.58502,
"Molecular Weight": 340.427,
"QED": 0.8779106300265794
} | C19H24N4O2 | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)OC[C@]12C(=O)C=C[C@H](OC(=O)c3ccc(Cl)cc3)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(COC(=O)c5ccc(Cl)cc5)C(=O)O4)[C@@]3(C)CC[C@@H]12 | {
"ESOL (logS)": -15.832986600000005,
"LogP": 7.93230000000001,
"Molecular Weight": 805.7479999999999,
"QED": 0.1397602876944467
} | C44H46Cl2O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H]([15*])C=CC(=O)[C@]5([15*])[C@H]3CC[C@]12C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[8*]C([8*])C', '[4*]CC1=C(C)C[C@H]([13*])OC1=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC1=C(C)C[C@H]([13*])OC1=O', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H]([15*])C=CC(=O)[C@]5([15*])[... |
Cc1nn(C)c2sc(C(=O)OCCOc3ccccc3)cc12 | {
"ESOL (logS)": -7.108351000000002,
"LogP": 3.179020000000002,
"Molecular Weight": 316.382,
"QED": 0.5357270365983009
} | C16H16N2O3S | ['[14*]c1cc2c(C)nn(C)c2s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(C)nn(C)c2s1', ['6', '14']]] |
COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 | {
"ESOL (logS)": -6.991330200000001,
"LogP": 2.3394399999999997,
"Molecular Weight": 393.4650000000002,
"QED": 0.8365587057583066
} | C18H23N3O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCc1nnc(COc2cc3cnccc3cc2OC)o1 | {
"ESOL (logS)": -6.6565926000000015,
"LogP": 2.767800000000001,
"Molecular Weight": 285.30300000000005,
"QED": 0.7175561269011937
} | C15H15N3O3 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc2ccncc2cc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2ccncc2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2ccncc2cc1[16*]', ['3', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CCCC[C@H](NC(=O)OCC1(COc2nc(-c3ccccc3)ns2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1 | {
"ESOL (logS)": -16.497180600000004,
"LogP": 5.485700000000005,
"Molecular Weight": 564.7080000000003,
"QED": 0.24868901966344037
} | C30H36N4O5S | ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1nsc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nsc([14*])n1', ['3', '14']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*... |
COc1cc(/C=C2\CCC(C)(CN(C)C)C2=O)cc(OC)c1OC.Cl | {
"ESOL (logS)": -8.4158038,
"LogP": 3.4484000000000026,
"Molecular Weight": 369.88900000000007,
"QED": 0.7186305417098461
} | C19H28ClNO4 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1CCC([15*])(C)C1=O', '[4*]C[8*]', '[5*]N(C)C', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1CCC([15*])(C)C1=O', ['7', '7']], ['[4*]... |
O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cn(Cc2ccccc2)c2ccccc12 | {
"ESOL (logS)": -12.691039600000007,
"LogP": 7.339100000000008,
"Molecular Weight": 544.7430000000004,
"QED": 0.22524981492238857
} | C36H40N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[8*]... |
O=C([C@H]1CNCC(=O)N1c1ccc(CCCOc2cccc(Cl)c2)cc1)N(Cc1ccccc1Cl)C1CC1 | {
"ESOL (logS)": -13.801142400000003,
"LogP": 5.501000000000005,
"Molecular Weight": 552.5020000000001,
"QED": 0.33771483423789983
} | C30H31Cl2N3O3 | ['[1*]C([6*])=O', '[10*]N1C(=O)CNC[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)CNC[C@@H]1[13*]', ['6', '13']], ['[4*]CCC[8*]', '[16*... |
O=C(NCCCn1ccc2cccnc21)c1ccccn1 | {
"ESOL (logS)": -6.3664342000000005,
"LogP": 2.2514000000000003,
"Molecular Weight": 280.331,
"QED": 0.7291816940925039
} | C16H16N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2cccnc21', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1ccc2cccnc21', ['8', '9']]] |
OC(COc1cccc(C2CCCCC2)c1)CN1CCc2ccccc2C1 | {
"ESOL (logS)": -9.137554400000003,
"LogP": 4.532300000000004,
"Molecular Weight": 365.5170000000001,
"QED": 0.8161280970916738
} | C24H31NO2 | ['[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[15*]C1CCCCC1', '[5*]N1CCc2ccccc2C1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[15*]C1CCCCC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
O=C(NCC1CC1)[C@H]1CCC[NH+](CCC(=O)N2CCc3ccccc32)C1 | {
"ESOL (logS)": -6.721985000000002,
"LogP": 0.7869000000000026,
"Molecular Weight": 356.49000000000007,
"QED": 0.7917558148455006
} | C21H30N3O2+ | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[5*][NH+]1CCC[C@H]([15*])C1', '[1*]C(=O)CC[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*][NH+]1CCC[C@H]([15*])C1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COC(=O)c1ccc(NC(=O)c2cccc(Nc3ncccn3)c2)cc1 | {
"ESOL (logS)": -7.2250774,
"LogP": 3.259100000000001,
"Molecular Weight": 348.362,
"QED": 0.6875864632104313
} | C19H16N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc... |
Cn1cccc1C(=O)N1CC[C@H]2C[C@@H](c3ccncn3)O[C@@H]2C1 | {
"ESOL (logS)": -4.0653746,
"LogP": 1.8074,
"Molecular Weight": 312.37300000000005,
"QED": 0.8483267380822246
} | C17H20N4O2 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@@H]([13*])O[C@@H]2C1', '[14*]c1ccncn1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@@H]([13*])O[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[5*]N1CC[C@H]2C[C@@H]([13*])O[C@@H]2C1', '[14*]c1ccncn1', ['13', '14']]] |
Cc1nc(C)c(CCC(=O)Nc2ccc(-n3cncn3)nc2)c(=O)[nH]1 | {
"ESOL (logS)": -5.638282,
"LogP": 0.9337399999999998,
"Molecular Weight": 339.35900000000004,
"QED": 0.7137701811086661
} | C16H17N7O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
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