smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C1c2ccccc2-c2nc3ccc(O)cc3n21 | {
"ESOL (logS)": -2.49343,
"LogP": 2.4108,
"Molecular Weight": 236.23,
"QED": 0.509770823654826
} | C14H8N2O2 | ['O=C1c2ccccc2-c2nc3ccc(O)cc3n21'] | [] |
CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(C)=O)c1 | {
"ESOL (logS)": -6.9903676,
"LogP": 1.7415,
"Molecular Weight": 313.42300000000006,
"QED": 0.8683231297529364
} | C14H23N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c... |
COC(=O)C1(Nc2cccc(Br)c2)CCOCC1 | {
"ESOL (logS)": -5.305325800000001,
"LogP": 2.5832000000000006,
"Molecular Weight": 314.17900000000014,
"QED": 0.8713388069410752
} | C13H16BrNO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']]] |
CC(C)N(C(=O)CSc1ccc(N)cc1F)C(C)C | {
"ESOL (logS)": -7.020882000000002,
"LogP": 3.1454000000000013,
"Molecular Weight": 284.40000000000003,
"QED": 0.66716781106493
} | C14H21FN2OS | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(N)cc1F', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1F', ['11', '16']]] |
Nc1nc(O)c(N=O)c(NCCCc2ccccc2)n1 | {
"ESOL (logS)": -6.704845199999999,
"LogP": 2.207,
"Molecular Weight": 273.29599999999994,
"QED": 0.5489166391704252
} | C13H15N5O2 | ['[14*]c1nc(N)nc(O)c1N=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc(O)c1N=O', ['5', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=c1c2cc3c(cc2nnn1Cc1ccccc1)OCCO3 | {
"ESOL (logS)": -3.7697776000000007,
"LogP": 1.6109999999999998,
"Molecular Weight": 295.2980000000001,
"QED": 0.7183480991131692
} | C16H13N3O3 | ['[9*]n1nnc2cc3c(cc2c1=O)OCCO3', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nnc2cc3c(cc2c1=O)OCCO3', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1 | {
"ESOL (logS)": -8.612450600000003,
"LogP": 3.872300000000002,
"Molecular Weight": 390.468,
"QED": 0.5215115101411365
} | C21H18N4O2S | ['[8*]CN', '[14*]c1cc([14*])ncn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CN', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc2c... |
Cc1nc(-c2cccs2)sc1C(=O)NCCOc1cccnc1 | {
"ESOL (logS)": -8.091590400000001,
"LogP": 3.383820000000002,
"Molecular Weight": 345.449,
"QED": 0.6957154879719488
} | C16H15N3O2S2 | ['[14*]c1nc(C)c([14*])s1', '[14*]c1cccs1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1cccs1', ['14', '14']]] |
CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C(=O)C12 | {
"ESOL (logS)": -6.5014796000000015,
"LogP": 2.5556200000000002,
"Molecular Weight": 411.8450000000002,
"QED": 0.6166938135273639
} | C21H18ClN3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=NNC2([15*])C(=O)N([10*])C(=O)C12', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C1=NNC2([15*])C(=O)N([10*])C(=O)C12', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=NNC2([15*])C(=O)N([10*])C(=O)C12', '[16*]c1ccc(C)cc1', ['10', '16']], ['[1*]C(=O)C1=NNC2([15*])C(=O)N([10*])C(=O)C12', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
Cc1nc(C(C)C)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1 | {
"ESOL (logS)": -9.122495200000003,
"LogP": 4.422820000000003,
"Molecular Weight": 395.50300000000016,
"QED": 0.7527357591566501
} | C23H29N3O3 | ['[14*]c1nc([14*])c(C)nc1[14*]', '[8*]C(C)C', '[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CC(=O)O'] | [['[6*]C(N)=O', '[14*]c1nc([14*])c(C)nc1[14*]', ['6', '14']], ['[8*]C(C)C', '[14*]c1nc([14*])c(C)nc1[14*]', ['8', '14']], ['[8*]CC(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[14*]c1nc([14*])c(C)nc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', ... |
Cc1nc(CN2CCCN(Cc3nc4ccccc4o3)CC2)no1 | {
"ESOL (logS)": -5.770891200000001,
"LogP": 2.22712,
"Molecular Weight": 327.38800000000015,
"QED": 0.7273555198309694
} | C17H21N5O2 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2o1'] | [['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2ccncc2)cc1OC | {
"ESOL (logS)": -13.382880800000002,
"LogP": 2.9513000000000007,
"Molecular Weight": 558.6390000000004,
"QED": 0.28186017142226516
} | C30H34N6O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccncc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], [... |
CC(C)CCC(=O)N1CCN(Cc2cc(F)cc(F)c2)CC1 | {
"ESOL (logS)": -7.250881600000001,
"LogP": 3.045200000000002,
"Molecular Weight": 310.3880000000001,
"QED": 0.8343802388570704
} | C17H24F2N2O | ['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2sccc2c(=O)[nH]1 | {
"ESOL (logS)": -6.882278000000003,
"LogP": 3.979820000000002,
"Molecular Weight": 458.5470000000002,
"QED": 0.4271247774368629
} | C24H22N6O2S | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', '[14*]c1nc2sccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1nc2sccc2c(=O)[nH]1', ['9', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', ['15', '16']]] |
Cc1c(NC2CCCC2)cccc1S(N)(=O)=O | {
"ESOL (logS)": -4.5650606,
"LogP": 1.99692,
"Molecular Weight": 254.35500000000002,
"QED": 0.866172399960252
} | C12H18N2O2S | ['[16*]c1cccc(S(N)(=O)=O)c1C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1C', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
Cc1ccccc1-n1ccnc1SCCNS(C)(=O)=O | {
"ESOL (logS)": -6.962751,
"LogP": 1.8220199999999998,
"Molecular Weight": 311.4320000000001,
"QED": 0.6527504396763941
} | C13H17N3O2S2 | ['[16*]c1ccccc1C', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
O=C(NCc1cccs1)C1CC(=O)N(CC(F)(F)F)C1 | {
"ESOL (logS)": -5.5534288,
"LogP": 1.7751,
"Molecular Weight": 306.30899999999997,
"QED": 0.9215664405739786
} | C12H13F3N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -6.139354000000001,
"LogP": 2.4250000000000007,
"Molecular Weight": 345.42000000000013,
"QED": 0.9242630002063356
} | C18H19NO4S | ['[12*]S(=O)(=O)c1ccc2c(c1)CCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O=C(NC1CCCC1)c1nnc2c(-c3ccco3)ccnn12 | {
"ESOL (logS)": -4.7370926,
"LogP": 2.0566999999999998,
"Molecular Weight": 297.31800000000004,
"QED": 0.7994218353785054
} | C15H15N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1nnc2c([16*])ccnn12', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nnc2c([16*])ccnn12', ['6', '14']], ['[14*]c1ccco1', '[14*]c1nnc2c([16*])ccnn12', ['14', '16']]] |
COC(=O)C[C@H]1Oc2c(OC)cccc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccccc3OC)[C@@]21[N+](=O)[O-] | {
"ESOL (logS)": -12.477977400000004,
"LogP": 5.340800000000005,
"Molecular Weight": 636.6570000000002,
"QED": 0.1430925311530916
} | C36H32N2O9 | ['[3*]OC', '[1*]C(=O)C[8*]', '[8*]CN1C(=O)[C@@]2(O[C@H]3c4cccc([16*])c4O[C@H]([13*])[C@@]3([N+](=O)[O-])[C@@H]2[15*])c2ccccc21', '[3*]OC', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[8*]CN1C(=O)[C@@]2(O[C@H]3c4cccc([16*])c4O[C@H]([13*])[C@@]3([N+](=O)[O-])[C@@H]2[15*])c2ccccc21', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[8*]CN1C(=O)[C@@]2(O[C@H]3c4cccc([16*])c4O[C@H]([13*])[C@@]3([N+](=O)[O-])[C@@H]2[15*... |
O=C1C(NCc2cccc(F)c2)CCCN1c1ccccc1F | {
"ESOL (logS)": -6.610876200000002,
"LogP": 3.2500000000000018,
"Molecular Weight": 316.35099999999994,
"QED": 0.9389248466369642
} | C18H18F2N2O | ['[10*]N1CCCC([15*])C1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[10*]N1CCCC([15*])C1=O', '[16*]c1ccccc1F', ['10', '16']]] |
Cc1ccc(NC(=O)CCn2nc(-c3cccs3)oc2=O)cc1 | {
"ESOL (logS)": -6.948434800000001,
"LogP": 2.902020000000001,
"Molecular Weight": 329.3810000000001,
"QED": 0.7805945057024688
} | C16H15N3O3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc([14*])oc1=O', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', ['14', '14']]] |
CCN(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21 | {
"ESOL (logS)": -11.828204400000004,
"LogP": 5.317300000000005,
"Molecular Weight": 481.01700000000017,
"QED": 0.34278922492180686
} | C26H25ClN2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[8*]CS(=O)(=O)c1cn([9*])c2ccccc12', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[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*]', '[8*]CS(=O)(=O)c1cn([9*])c2ccccc12', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CS(=O)(=O)c1cn([9*])c2ccccc12', '[16*]c1cccc(Cl)c1', ['8', ... |
CCOC(=O)C1=C(C)N/C(=C/c2cc(CC)n(-c3ccccc3C(F)(F)F)c2CC)C1=O | {
"ESOL (logS)": -9.783963800000002,
"LogP": 4.971200000000005,
"Molecular Weight": 446.46900000000016,
"QED": 0.3866968255262451
} | C24H25F3N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=[7*])C1=O', '[7*]=Cc1cc([14*])n([9*])c1[14*]', '[8*]CC', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[8*]CC'] | [['[1*]C(=O)C1=C(C)NC(=[7*])C1=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(=[7*])C1=O', '[7*]=Cc1cc([14*])n([9*])c1[14*]', ['7', '7']], ['[8*]CC', '[7*]=Cc1cc([14*])n([9*])c1[14*]', ['8', '14']], ['[8*]CC', '[7*]=Cc1cc([14*])n([9*])c1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[1... |
Cc1ccc(C(O)CSc2ncn(-c3ccccc3)n2)c(C)c1 | {
"ESOL (logS)": -7.498908600000002,
"LogP": 3.7098400000000025,
"Molecular Weight": 325.43700000000007,
"QED": 0.7266345122707614
} | C18H19N3OS | ['[16*]c1ccc(C)cc1C', '[4*]CC([8*])O', '[11*]S[11*]', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[4*]CC([8*])O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1C', ['8', '16']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnc([14*])n1', ['11', '14']]] |
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1 | {
"ESOL (logS)": -9.913166800000003,
"LogP": 3.2716800000000017,
"Molecular Weight": 552.5820000000003,
"QED": 0.3999525320483215
} | C28H30F2N6O4 | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C#N', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', ['1', '10']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C#N', [... |
CC(C)N1C(=O)COc2ccc(C(=O)C3CCCCN3)cc21 | {
"ESOL (logS)": -4.9561948,
"LogP": 2.1452,
"Molecular Weight": 302.374,
"QED": 0.8692234716614021
} | C17H22N2O3 | ['[16*]c1ccc2c(c1)N(C(C)C)C(=O)CO2', '[6*]C([6*])=O', '[13*]C1CCCCN1'] | [['[6*]C([6*])=O', '[13*]C1CCCCN1', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)N(C(C)C)C(=O)CO2', ['6', '16']]] |
COc1ccccc1OCC(=O)Nc1ccccc1Br | {
"ESOL (logS)": -7.549723,
"LogP": 3.475200000000002,
"Molecular Weight": 336.185,
"QED": 0.9094467028909347
} | C15H14BrNO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']]] |
NC1=NS(=O)(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c21 | {
"ESOL (logS)": -2.8644448000000002,
"LogP": 0.3605000000000004,
"Molecular Weight": 308.279,
"QED": 0.5366821725431078
} | C10H8N6O4S | ['[14*]c1nc2c([nH]1)C(N)=NS(=O)(=O)N2', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[14*]c1nc2c([nH]1)C(N)=NS(=O)(=O)N2', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
COCC(C)N(C)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 | {
"ESOL (logS)": -7.3057646000000025,
"LogP": 2.9971000000000014,
"Molecular Weight": 345.41800000000023,
"QED": 0.8368945736577428
} | C19H24FN3O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCCC2', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCCC2', ['6', '14']], ['[9*]n1nc([14*])c2c1CCCC2', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1nc(-n2cccc2)sc1C(=O)NCC#Cc1ccc(F)cc1 | {
"ESOL (logS)": -5.826825600000001,
"LogP": 3.1628200000000017,
"Molecular Weight": 339.395,
"QED": 0.7452659009346011
} | C18H14FN3OS | ['[14*]c1nc(C)c([14*])s1', '[9*]n1cccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc(F)cc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[9*]n1cccc1', '[14*]c1nc(C)c([14*])s1', ['9', '14']]] |
CCOCC(=O)Nc1cc(F)c(OC(C)(C)C)c(F)c1 | {
"ESOL (logS)": -7.0210702000000005,
"LogP": 3.1171000000000015,
"Molecular Weight": 287.306,
"QED": 0.9048151183608913
} | C14H19F2NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[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*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']]] |
Cc1cnc2c(c1)nc(-c1cccc(Cl)c1)n2CCCO | {
"ESOL (logS)": -6.509805000000002,
"LogP": 3.4425200000000022,
"Molecular Weight": 301.7770000000001,
"QED": 0.8028459053734651
} | C16H16ClN3O | ['[9*]n1c([14*])nc2cc(C)cnc21', '[16*]c1cccc(Cl)c1', '[8*]CCCO'] | [['[8*]CCCO', '[9*]n1c([14*])nc2cc(C)cnc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(C)cnc21', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1n[nH]c(C)c1CC(=O)NCCCc1c(C)noc1C | {
"ESOL (logS)": -6.8956897999999995,
"LogP": 1.92288,
"Molecular Weight": 290.367,
"QED": 0.7961164935096015
} | C15H22N4O2 | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=C1CC(c2cccc([N+](=O)[O-])c2)Oc2ccccc21 | {
"ESOL (logS)": -4.805206200000001,
"LogP": 3.301300000000002,
"Molecular Weight": 269.256,
"QED": 0.6191850533702798
} | C15H11NO4 | ['[13*]C1CC(=O)c2ccccc2O1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[13*]C1CC(=O)c2ccccc2O1', '[16*]c1cccc([N+](=O)[O-])c1', ['13', '16']]] |
Cc1ccccc1C(C)NCCc1cccc(C(=O)N(C)C)c1 | {
"ESOL (logS)": -8.2685098,
"LogP": 3.5901200000000024,
"Molecular Weight": 310.44100000000003,
"QED": 0.8840944516077607
} | C20H26N2O | ['[16*]c1ccccc1C', '[4*]C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)cc1 | {
"ESOL (logS)": -5.343232600000002,
"LogP": 3.953920000000002,
"Molecular Weight": 300.36500000000007,
"QED": 0.6094934365920649
} | C19H16N4 | ['[16*]c1ccc(C)cc1', '[14*]c1cc(N)n2nc([14*])cc2n1', '[16*]c1ccccc1'] | [['[14*]c1cc(N)n2nc([14*])cc2n1', '[16*]c1ccc(C)cc1', ['14', '16']], ['[14*]c1cc(N)n2nc([14*])cc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1C(C)=O | {
"ESOL (logS)": -6.052369400000001,
"LogP": 2.8684400000000014,
"Molecular Weight": 286.331,
"QED": 0.6402157826170554
} | C16H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(C)c(C)c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[6*]C(C)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(C)c(C)c1', ['9', '16']]] |
NC(=O)N1CCC(C(=O)NCCc2ccc(-n3cccn3)cc2)CC1 | {
"ESOL (logS)": -6.093444,
"LogP": 1.3216999999999994,
"Molecular Weight": 341.4150000000001,
"QED": 0.858809003363311
} | C18H23N5O2 | ['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
c1ccc(COc2ccccc2Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1 | {
"ESOL (logS)": -8.878663800000005,
"LogP": 4.756800000000004,
"Molecular Weight": 473.52900000000045,
"QED": 0.444381898286385
} | C27H27N3O5 | ['[16*]c1ccccc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ncnc2cc3c(cc12)OCCOCCOCCO3'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc3c(cc12)OCCOCCOCCO3', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N1N=C(c2ccc(Br)cc2)OC1c1ccc([N+](=O)[O-])s1 | {
"ESOL (logS)": -6.425053400000001,
"LogP": 3.6579000000000024,
"Molecular Weight": 396.2220000000001,
"QED": 0.5855757635143151
} | C14H10BrN3O4S | ['[13*]C1OC(c2ccc(Br)cc2)=NN1C(C)=O', '[14*]c1ccc([N+](=O)[O-])s1'] | [['[13*]C1OC(c2ccc(Br)cc2)=NN1C(C)=O', '[14*]c1ccc([N+](=O)[O-])s1', ['13', '14']]] |
Cc1ccc(-c2cn(-c3cccc(Cl)c3)c(S(=O)(=O)CC(=O)Nc3ccccc3F)n2)cc1 | {
"ESOL (logS)": -10.067653000000004,
"LogP": 5.052620000000004,
"Molecular Weight": 483.9520000000002,
"QED": 0.4157224287106512
} | C24H19ClFN3O3S | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CS(=O)(=O)c1nc([14*])cn1[9*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CS(=O)(=O)c1nc([14*])cn1[9*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)CS(=O)(=O)c1nc([14*])cn1[9*]', '[16*]c1cccc(Cl)c1', ['9', '16']], ['[1*]C(=O)CS(=O)(=O)c1nc([14*])cn1[9*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | {
"ESOL (logS)": -14.769094200000005,
"LogP": 5.964800000000006,
"Molecular Weight": 584.7210000000002,
"QED": 0.1678771206174056
} | C33H40N6O4 | ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O', '[15*]C1CCCCCC1', '[3*]O[3*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnn[nH]1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O', ['3', '16']], ['[3*]O[3*]', '[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1N... |
Cc1cc(NC(=O)C2CCC(=O)N2Cc2cccs2)no1 | {
"ESOL (logS)": -5.6669844,
"LogP": 2.17422,
"Molecular Weight": 305.359,
"QED": 0.9390590246027732
} | C14H15N3O3S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CCC1[13*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)CCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCNC(=O)c1csc(-c2cc3ccccc3n2C)n1 | {
"ESOL (logS)": -6.494481800000001,
"LogP": 3.441600000000001,
"Molecular Weight": 299.39900000000006,
"QED": 0.8018911887909602
} | C16H17N3OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cc2ccccc2n1C', ['14', '14']]] |
CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 | {
"ESOL (logS)": -9.301028600000002,
"LogP": 3.0515000000000017,
"Molecular Weight": 465.57800000000015,
"QED": 0.5568869084011643
} | C19H19N3O5S3 | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', ... |
O=C(CCn1ccc2ccccc21)Nc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -6.776548200000002,
"LogP": 3.554800000000001,
"Molecular Weight": 333.39100000000013,
"QED": 0.7667289862542463
} | C20H19N3O2 | ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
O=S(=O)(c1cccc(-c2ccc(O)cc2)n1)N1CCC(c2cnco2)CC1 | {
"ESOL (logS)": -6.624374000000002,
"LogP": 3.0105000000000013,
"Molecular Weight": 385.4450000000002,
"QED": 0.7415217926344007
} | C19H19N3O4S | ['[12*]S(=O)(=O)c1cccc([14*])n1', '[16*]c1ccc(O)cc1', '[5*]N1CCC([15*])CC1', '[14*]c1cnco1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc([14*])n1', ['5', '12']], ['[14*]c1cnco1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[12*]S(=O)(=O)c1cccc([14*])n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1 | {
"ESOL (logS)": -9.347092600000003,
"LogP": 3.457200000000002,
"Molecular Weight": 410.4930000000002,
"QED": 0.6259262573287458
} | C23H27FN4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1n[nH]c2ccc([16*])cc12'... |
O=C(Nc1nc2ccccc2s1)C1CCC(Cn2cnnn2)CC1 | {
"ESOL (logS)": -6.1136306000000005,
"LogP": 2.727900000000001,
"Molecular Weight": 342.42800000000005,
"QED": 0.7877424282989567
} | C16H18N6OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[15*]C1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CN(C)[C@H]1CCc2c(cccc2-c2ccccc2)C1 | {
"ESOL (logS)": -5.189187600000002,
"LogP": 3.7725000000000026,
"Molecular Weight": 251.37300000000002,
"QED": 0.7850077527195829
} | C18H21N | ['[5*]N(C)C', '[15*][C@H]1CCc2c([16*])cccc2C1', '[16*]c1ccccc1'] | [['[5*]N(C)C', '[15*][C@H]1CCc2c([16*])cccc2C1', ['5', '15']], ['[15*][C@H]1CCc2c([16*])cccc2C1', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)c1ccc(-n2nnc(-c3ccccn3)c2N)cc1 | {
"ESOL (logS)": -4.6615616,
"LogP": 2.1140999999999996,
"Molecular Weight": 279.303,
"QED": 0.74190124373126
} | C15H13N5O | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])c1N', '[14*]c1ccccn1'] | [['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[14*]c1ccccn1', ['14', '14']]] |
Cc1ccc2c(c1)/C(=N/NC(=O)Nc1ccccc1Cl)CC[Se]2 | {
"ESOL (logS)": -5.586241200000002,
"LogP": 3.3257200000000013,
"Molecular Weight": 392.7480000000001,
"QED": 0.5976224219618395
} | C17H16ClN3OSe | ['[1*]C(=O)N/N=C1\\CC[Se]c2ccc(C)cc21', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)N/N=C1\\CC[Se]c2ccc(C)cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
COc1ccc(-c2cc(C(=O)N3CCCC(C)C3)n[nH]2)cc1 | {
"ESOL (logS)": -5.515280799999999,
"LogP": 2.9574000000000007,
"Molecular Weight": 299.3739999999999,
"QED": 0.9476406228654384
} | C17H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCCC(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21 | {
"ESOL (logS)": -9.284134000000002,
"LogP": 2.854800000000001,
"Molecular Weight": 461.5500000000001,
"QED": 0.6547079004949519
} | C21H30F3N3O3S | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[5*]N1C[C@H]2CC[C@H]([15*])[C@H]2C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]NC', ['4', '5']], ['[5*]N1C[C@H]2CC[C@H]([15*])[C@H]2C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1C[C@H]2CC[C@H]([15*])[C@H]2C1', ['5', '15']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['... |
CCn1nc(C)c(Cl)c1C(=O)NCc1cccc(OC)c1 | {
"ESOL (logS)": -6.884396800000001,
"LogP": 2.803420000000001,
"Molecular Weight": 307.78100000000006,
"QED": 0.9238480378426426
} | C15H18ClN3O2 | ['[8*]CC', '[9*]n1nc(C)c(Cl)c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c(Cl)c1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)c(Cl)c1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#CCc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 | {
"ESOL (logS)": -7.722603000000001,
"LogP": 4.918380000000003,
"Molecular Weight": 336.778,
"QED": 0.7350499626237936
} | C19H13ClN2O2 | ['[8*]CC#N', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC#N', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Nc1ncnc2c([C@@H]3N[C@H](CSCCO)[C@@H](O)[C@H]3O)c[nH]c12 | {
"ESOL (logS)": -4.0036318,
"LogP": -0.9997000000000003,
"Molecular Weight": 325.394,
"QED": 0.3846705226351282
} | C13H19N5O3S | ['[16*]c1c[nH]c2c(N)ncnc12', '[13*][C@@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[11*]S[11*]', '[4*]CCO'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', '[16*]c1c[nH]c2c(N)ncnc12', ['13', '16']]] |
CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)c1 | {
"ESOL (logS)": -10.182195400000001,
"LogP": 3.348900000000002,
"Molecular Weight": 447.48200000000014,
"QED": 0.6266195285677881
} | C23H27F2N3O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2c1OC(F)(F)O2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2c1OC(F)(F)O2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COC(=O)c1sc(NC(=O)C2CC2)c(C#N)c1C | {
"ESOL (logS)": -4.6025762,
"LogP": 2.0633,
"Molecular Weight": 264.306,
"QED": 0.8473947189245077
} | C12H12N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1nc(SC(C)C(=O)NC2CCCC2)c2ccccc2n1 | {
"ESOL (logS)": -6.616641000000001,
"LogP": 3.4776200000000026,
"Molecular Weight": 315.442,
"QED": 0.6930837023701442
} | C17H21N3OS | ['[14*]c1nc(C)nc2ccccc12', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc(C)nc2ccccc12', ['11', '14']]] |
CCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1 | {
"ESOL (logS)": -6.541235,
"LogP": 3.194320000000001,
"Molecular Weight": 353.3570000000001,
"QED": 0.5608622275094536
} | C18H16FN5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', '[14*]c1ccc2nnc3c(C)nc([14*])n3c2n1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1ccc2nnc3c(C)nc([14*])n3c2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[14*]c1ccc2nnc3c(C)nc([14*])n3c2n1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
CCC(CC)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1 | {
"ESOL (logS)": -7.898884000000004,
"LogP": 5.437580000000006,
"Molecular Weight": 312.45300000000003,
"QED": 0.7891267299553852
} | C21H28O2 | ['[8*]C([8*])(CC)CC', '[16*]c1cc(C)c(O)c(C)c1', '[16*]c1cc(C)c(O)c(C)c1'] | [['[8*]C([8*])(CC)CC', '[16*]c1cc(C)c(O)c(C)c1', ['8', '16']], ['[8*]C([8*])(CC)CC', '[16*]c1cc(C)c(O)c(C)c1', ['8', '16']]] |
Cc1nn(C)c(C)c1CCC(=O)N1CCCC1c1cc(C(C)C)on1 | {
"ESOL (logS)": -7.5157690000000015,
"LogP": 3.4446400000000024,
"Molecular Weight": 344.45900000000006,
"QED": 0.8332518809646757
} | C19H28N4O2 | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', '[14*]c1cc([14*])on1', '[8*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])on1', ['13', '14']]] |
CN/C(=[NH+]\C)SCC(=O)N1CC[C@@H](C)Sc2ccccc21 | {
"ESOL (logS)": -3.5832960000000007,
"LogP": 0.9229000000000007,
"Molecular Weight": 324.49500000000006,
"QED": 0.6273710933750859
} | C15H22N3OS2+ | ['[11*]S/C(NC)=[NH+]/C', '[1*]C(=O)C[4*]', '[5*]N1CC[C@@H](C)Sc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CC[C@@H](C)Sc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S/C(NC)=[NH+]/C', ['4', '11']]] |
COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(OC)cc2)c1 | {
"ESOL (logS)": -8.097513600000001,
"LogP": 3.3615200000000023,
"Molecular Weight": 327.38000000000005,
"QED": 0.8263692054753712
} | C19H21NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1C(=O)NCCC(=O)Nc1cc(C)ccn1 | {
"ESOL (logS)": -7.185861999999999,
"LogP": 2.1572199999999997,
"Molecular Weight": 313.357,
"QED": 0.856158113039151
} | C17H19N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1nnc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)s1 | {
"ESOL (logS)": -4.564124199999999,
"LogP": 1.5144199999999999,
"Molecular Weight": 356.458,
"QED": 0.8760194597773314
} | C11H12N6O2S3 | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]SC1=NN2CCCC(=O)N=C2S1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=NN2CCCC(=O)N=C2S1', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']]] |
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -12.931782199999999,
"LogP": 3.106700000000002,
"Molecular Weight": 892.0259999999998,
"QED": 0.10757708631131181
} | C51H53N7O8 | ['[8*][C@@H](C)O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1cccc2ccccc12', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*][C@@H](C)O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@... |
Cc1nc(C2CN(C(=O)CCCc3ccc(C)s3)CCO2)no1 | {
"ESOL (logS)": -6.906226000000002,
"LogP": 2.6707400000000012,
"Molecular Weight": 335.4290000000001,
"QED": 0.8401148602991338
} | C16H21N3O3S | ['[14*]c1noc(C)n1', '[5*]N1CCOC([13*])C1', '[1*]C(=O)CCC[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1noc(C)n1', ['13', '14']]] |
Cc1ccc(C)c(-n2ccnc2S(=O)(=O)CC(N)=O)c1 | {
"ESOL (logS)": -4.6940858,
"LogP": 0.7481399999999999,
"Molecular Weight": 293.348,
"QED": 0.8993843498119072
} | C13H15N3O3S | ['[16*]c1cc(C)ccc1C', '[9*]n1ccnc1S(=O)(=O)CC(N)=O'] | [['[9*]n1ccnc1S(=O)(=O)CC(N)=O', '[16*]c1cc(C)ccc1C', ['9', '16']]] |
CSc1cccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1 | {
"ESOL (logS)": -6.850165400000002,
"LogP": 3.9206400000000023,
"Molecular Weight": 329.38100000000003,
"QED": 0.7306524538613749
} | C16H15N3O3S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)C(N)=O)c(OC)c2)ccc1OC(C)C(N)=O | {
"ESOL (logS)": -13.7557246,
"LogP": 2.9466,
"Molecular Weight": 510.54300000000035,
"QED": 0.21055844036302374
} | C27H30N2O8 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C(C)C(N)=O', '[3*]OC', '[3*]O[3*]', '[4*]C(C)C(N)=O'] | [['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16... |
Cc1cc(C)cc(Oc2ncnc(-n3ccnc3)c2N)c1 | {
"ESOL (logS)": -5.013971,
"LogP": 2.6536399999999993,
"Molecular Weight": 281.319,
"QED": 0.7980485065166757
} | C15H15N5O | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[14*]c1ncnc([14*])c1N', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[9*]n1ccnc1', '[14*]c1ncnc([14*])c1N', ['9', '14']]] |
CN(C)c1ccc(Sc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 | {
"ESOL (logS)": -9.337205200000003,
"LogP": 5.706100000000002,
"Molecular Weight": 440.3810000000001,
"QED": 0.49790356701162464
} | C17H15Cl2N5OS2 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[16*]c... |
CNC1=Nc2ncccc2C(c2ccns2)=NC1c1cccs1 | {
"ESOL (logS)": -5.064602800000001,
"LogP": 3.441300000000002,
"Molecular Weight": 339.449,
"QED": 0.7777605099918377
} | C16H13N5S2 | ['[13*]C1N=C(c2ccns2)c2cccnc2N=C1NC', '[14*]c1cccs1'] | [['[13*]C1N=C(c2ccns2)c2cccnc2N=C1NC', '[14*]c1cccs1', ['13', '14']]] |
CN(C(=O)CN1CCCS1(=O)=O)[C@H]1CCc2ccccc21 | {
"ESOL (logS)": -4.5098126,
"LogP": 1.1677999999999997,
"Molecular Weight": 308.403,
"QED": 0.842000394843457
} | C15H20N2O3S | ['[5*]N(C)[C@H]1CCc2ccccc21', '[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N(C)[C@H]1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O', ['4', '5']]] |
CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(C)=O | {
"ESOL (logS)": -8.4422522,
"LogP": 3.7142000000000026,
"Molecular Weight": 336.501,
"QED": 0.860637274239128
} | C18H28N2O2S | ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1cccc(OCCO)c1 | {
"ESOL (logS)": -11.416783000000004,
"LogP": 4.2382000000000035,
"Molecular Weight": 447.5350000000003,
"QED": 0.5105663068108802
} | C26H29N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['... |
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 | {
"ESOL (logS)": -12.512462200000005,
"LogP": 4.022000000000003,
"Molecular Weight": 505.5810000000005,
"QED": 0.37234910436319774
} | C27H34F3N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[15*][C@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C21CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@@H... |
COc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2Br)cc1 | {
"ESOL (logS)": -9.0533844,
"LogP": 4.433100000000002,
"Molecular Weight": 415.24700000000007,
"QED": 0.5480802214441617
} | C18H15BrN4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)COc1ccc(CC(=O)Nc2ccc3c(c2)CC(=O)N3)cc1 | {
"ESOL (logS)": -8.1883594,
"LogP": 3.3972000000000016,
"Molecular Weight": 338.40700000000004,
"QED": 0.8481687591051689
} | C20H22N2O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CNS(=O)(=O)c1ccc(C(=O)NCCNC(C)=O)o1 | {
"ESOL (logS)": -4.9495086,
"LogP": -0.9463999999999986,
"Molecular Weight": 289.313,
"QED": 0.5838111791771733
} | C10H15N3O5S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([14*])o1', ['6', '14']]] |
O=C(NC1CCC(O)CC1)NC1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -4.1726388,
"LogP": 1.0480999999999994,
"Molecular Weight": 319.40900000000005,
"QED": 0.7745466684574279
} | C16H25N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CC(C)CCNS(=O)(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -11.776467200000004,
"LogP": 6.322400000000006,
"Molecular Weight": 489.8960000000002,
"QED": 0.4947031036596533
} | C22H27Cl3N2O2S | ['[4*]CCC(C)C', '[5*]N[5*]', '[5*]N1C[C@H](S([12*])(=O)=O)CC[C@H]1[13*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H](S([12*])(=O)=O)CC[C@H]1[13*]', ['5', '12']], ['[5*]N1C[C@H](S([12*])(=O)=O)CC[C@H]1[13*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N1C[C@H](S([12*])(=O)=O)CC[C@H]1[13*]', '[16*]c1ccc(Cl)cc1Cl', ['13', '16']]] |
CC(C)C(C)NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O | {
"ESOL (logS)": -5.920343000000001,
"LogP": 1.1267,
"Molecular Weight": 333.3100000000001,
"QED": 0.8454958642636197
} | C14H18F3N3O3 | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', '[8*]C(F)(F)F', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[9*]n1c([14*])ccc([16*])c1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '14']]] |
O=C(CCN1CCc2cc(F)ccc2C1)N1CCc2ccccc21 | {
"ESOL (logS)": -5.932089800000001,
"LogP": 3.1632000000000016,
"Molecular Weight": 324.399,
"QED": 0.8657289288844229
} | C20H21FN2O | ['[1*]C(=O)CC[4*]', '[5*]N1CCc2cc(F)ccc2C1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']]] |
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)cc1 | {
"ESOL (logS)": -7.276689000000002,
"LogP": 3.179820000000001,
"Molecular Weight": 343.45200000000006,
"QED": 0.8470632194565274
} | C18H21N3O2S | ['[8*]CCC', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CCC', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', ['8', '14']]] |
CC(C)(C)c1cc(NC(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 | {
"ESOL (logS)": -7.356803200000002,
"LogP": 2.0482999999999993,
"Molecular Weight": 492.6410000000003,
"QED": 0.5951949258125914
} | C24H35FN5O3S+ | ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[4*]C[8... |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cc(F)ccc4F)cc3[nH]2)c1)N1CCCC1 | {
"ESOL (logS)": -7.804282000000003,
"LogP": 5.3369000000000035,
"Molecular Weight": 437.42500000000024,
"QED": 0.4546154149096049
} | C23H18F3N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[14*]c1nc2ncc([16*])cc2[nH]1', '[16*]c1cc(F)ccc1F', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[14*]c1nc2ncc([16*])cc2[nH]1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']], ['[14*]c1nc2ncc([16*])cc2[nH]1', '[16*]c1cc(F)ccc1F', ['16', '16']]] |
CCSc1nnc(C(C)Oc2ccc3ccccc3c2)n1CC | {
"ESOL (logS)": -8.943224600000002,
"LogP": 4.703200000000004,
"Molecular Weight": 327.4530000000001,
"QED": 0.6151089479774966
} | C18H21N3OS | ['[4*]CC', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*]C([8*])C', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1', '[8*]CC'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C([8*])C', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
Cc1nc(-c2cccs2)sc1C(=O)NC(C)(C)C(N)=O | {
"ESOL (logS)": -5.6258228,
"LogP": 2.17372,
"Molecular Weight": 309.41600000000005,
"QED": 0.9073889767725067
} | C13H15N3O2S2 | ['[14*]c1nc(C)c([14*])s1', '[14*]c1cccs1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(CN(C)c2ncnc3sc(C)c(C)c23)on1 | {
"ESOL (logS)": -5.493736000000001,
"LogP": 3.240960000000002,
"Molecular Weight": 288.37600000000003,
"QED": 0.7402449799067241
} | C14H16N4OS | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1ncnc2sc(C)c(C)c12'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2sc(C)c(C)c12', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']]] |
Cn1cc(C(=O)NC2C3CCOC3C2(C)C)c(C(C)(C)C)n1 | {
"ESOL (logS)": -4.307983400000001,
"LogP": 2.2609000000000004,
"Molecular Weight": 305.422,
"QED": 0.9116200500792468
} | C17H27N3O2 | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CCc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccc(Cl)cc3)C(=O)CC2)cc1 | {
"ESOL (logS)": -7.904269300000003,
"LogP": 4.676790000000004,
"Molecular Weight": 411.9180000000002,
"QED": 0.6337970683565785
} | C20H18ClN5OS | ['[8*]CC', '[10*]N1N=C(c2ccc([16*])cc2)CCC1=O', '[9*]n1c([14*])n[nH]c1=S', '[16*]c1ccc(Cl)cc1'] | [['[8*]CC', '[10*]N1N=C(c2ccc([16*])cc2)CCC1=O', ['8', '16']], ['[9*]n1c([14*])n[nH]c1=S', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[10*]N1N=C(c2ccc([16*])cc2)CCC1=O', '[9*]n1c([14*])n[nH]c1=S', ['10', '14']]] |
CCC(=O)NCC(=O)NCC1CCN(c2cc(Cl)ccc2C)C1 | {
"ESOL (logS)": -7.3784618,
"LogP": 2.11712,
"Molecular Weight": 337.85100000000006,
"QED": 0.8355039042632844
} | C17H24ClN3O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2ccc(F)c(F)c2F)nc(=O)c2cccnc21.O=C(O)C(O)C(O)C(=O)O | {
"ESOL (logS)": -19.104436800000006,
"LogP": 4.927800000000004,
"Molecular Weight": 845.7940000000004,
"QED": 0.07802152801547413
} | C41H41F6N5O8 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc(=O)c2cccnc21', '[8*]CC[8*]', '[16*]c1ccc(F)c(F)c1F', 'O=C(O)C(O)C(O)C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc(=O)c2... |
Cc1ccc(CN2Cc3ccccc3CC2c2nnc(C)o2)c(C)c1 | {
"ESOL (logS)": -6.568806800000003,
"LogP": 4.2944600000000035,
"Molecular Weight": 333.4350000000002,
"QED": 0.7167331556168888
} | C21H23N3O | ['[16*]c1ccc(C)cc1C', '[4*]C[8*]', '[5*]N1Cc2ccccc2CC1[13*]', '[14*]c1nnc(C)o1'] | [['[4*]C[8*]', '[5*]N1Cc2ccccc2CC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']], ['[5*]N1Cc2ccccc2CC1[13*]', '[14*]c1nnc(C)o1', ['13', '14']]] |
Cc1ccc(S(=O)(=O)Nc2cc[nH]c(=O)n2)cc1 | {
"ESOL (logS)": -3.8626683999999996,
"LogP": 0.87912,
"Molecular Weight": 265.29400000000004,
"QED": 0.8612730814223748
} | C11H11N3O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1cc[nH]c(=O)n1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc[nH]c(=O)n1', ['5', '14']]] |
Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O | {
"ESOL (logS)": -14.188934800000006,
"LogP": 7.6188200000000075,
"Molecular Weight": 508.5610000000002,
"QED": 0.2363539940465046
} | C29H23F3O3S | ['[16*]c1ccc([16*])c(C)c1', '[11*]S[11*]', '[4*]C([8*])C[8*]', '[16*]c1c(F)cccc1F', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C([8*])C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(C)c1', ['11', '16']],... |
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