smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cccc(C2(C(=O)N3CCn4c(C)nnc4C3)CC2)c1 | {
"ESOL (logS)": -4.133951,
"LogP": 1.9689400000000001,
"Molecular Weight": 296.374,
"QED": 0.8511158688150063
} | C17H20N4O | ['[16*]c1cccc(C)c1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCn2c(C)nnc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c(C)nnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1cccc(C)c1', ['15', '16']]] |
Cc1noc(C(C)C)c1C(=O)Nc1nnc(C2CCCCC2)s1 | {
"ESOL (logS)": -7.094048600000003,
"LogP": 4.257920000000004,
"Molecular Weight": 334.44500000000016,
"QED": 0.9033106708316402
} | C16H22N4O2S | ['[14*]c1onc(C)c1[16*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CCCCC1', ['14', '15']]] |
CNC(=O)C1CCCN1C(=O)c1cc(Br)ccc1F | {
"ESOL (logS)": -4.3842918,
"LogP": 1.9387999999999994,
"Molecular Weight": 329.169,
"QED": 0.901495159221443
} | C13H14BrFN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
O=C(NCCO[N+](=O)[O-])c1cccnc1 | {
"ESOL (logS)": -4.4657084000000005,
"LogP": 0.01969999999999983,
"Molecular Weight": 211.17700000000002,
"QED": 0.4205636945214959
} | C8H9N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[N+](=O)[O-]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[N+](=O)[O-]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CCCCCCOc1c(OC)cc2c3c1-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4 | {
"ESOL (logS)": -12.677303800000006,
"LogP": 6.724500000000008,
"Molecular Weight": 485.62400000000025,
"QED": 0.33115805821404665
} | C31H35NO4 | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1cc2c3c(c1[16*])-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c3c(c1[16*])-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c1[16*])-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4', ['3', '16']]] |
CN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1Br | {
"ESOL (logS)": -6.2782168,
"LogP": 1.3481999999999996,
"Molecular Weight": 347.234,
"QED": 0.8744370199241726
} | C12H15BrN2O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCn1nc(C)c(NS(=O)(=O)c2ccccc2)c1C | {
"ESOL (logS)": -5.6640662,
"LogP": 2.32064,
"Molecular Weight": 279.365,
"QED": 0.9338035145355326
} | C13H17N3O2S | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']]] |
COc1ccc(OCC(=O)N2CCOc3ccc(F)cc32)cc1 | {
"ESOL (logS)": -6.165740200000001,
"LogP": 2.638700000000001,
"Molecular Weight": 317.31600000000003,
"QED": 0.8696468035976154
} | C17H16FNO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
CC(C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(c1ccccc1)C(O)CC(=O)O | {
"ESOL (logS)": -13.751150599999999,
"LogP": 2.771299999999999,
"Molecular Weight": 527.6180000000003,
"QED": 0.26833794827027313
} | C28H37N3O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C([8*])C(O)CC(=O)O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*]... |
O=C(NCc1ccccc1)NCC(O)c1ccc2c(c1)CCO2 | {
"ESOL (logS)": -6.437896800000001,
"LogP": 2.1543,
"Molecular Weight": 312.3690000000001,
"QED": 0.792110262110772
} | C18H20N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCO2', ['8', '16']]] |
CNC(=O)[C@H](CC(C)C)NC(=O)c1cccc(-c2ccc(F)c(Cl)c2)n1 | {
"ESOL (logS)": -8.4545594,
"LogP": 3.4316000000000013,
"Molecular Weight": 377.84700000000004,
"QED": 0.8097093779475512
} | C19H21ClFN3O2 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[14*]c1cccc([14*])n1', '[16*]c1ccc(F)c(Cl)c1', ['14', '16']]] |
CCOP(=O)(OCC)N1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 | {
"ESOL (logS)": -9.713088800000001,
"LogP": 4.009400000000003,
"Molecular Weight": 413.41400000000016,
"QED": 0.5010458310553656
} | C21H24N3O4P | ['[4*]CC', '[3*]OP(=O)(O[3*])N1CC(=[7*])C(=O)C(=[7*])C1', '[4*]CC', '[7*]=Cc1cccnc1', '[7*]=Cc1cccnc1'] | [['[3*]OP(=O)(O[3*])N1CC(=[7*])C(=O)C(=[7*])C1', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])N1CC(=[7*])C(=O)C(=[7*])C1', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1cccnc1', ['7', '7']], ['[3*]OP(=O)(O[3*])N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1cccnc1', ['7', '7']]] |
NC(=O)CC1CCN(C(=O)Cn2nc3ccccn3c2=O)CC1 | {
"ESOL (logS)": -4.0598638000000005,
"LogP": -0.3900000000000001,
"Molecular Weight": 317.34900000000016,
"QED": 0.8291931469142576
} | C15H19N5O3 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1cc(CCC(=O)Nc2nc3c(s2)CCC3)on1 | {
"ESOL (logS)": -6.2825686,
"LogP": 2.1997,
"Molecular Weight": 293.348,
"QED": 0.9140990386549802
} | C13H15N3O3S | ['[3*]OC', '[14*]c1cc([14*])on1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])on1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
NC(=O)c1ccc(CN2CCc3ccc(N)cc32)c(F)c1 | {
"ESOL (logS)": -4.802781399999999,
"LogP": 2.0694999999999997,
"Molecular Weight": 285.32199999999995,
"QED": 0.8479356269655918
} | C16H16FN3O | ['[6*]C(N)=O', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N1CCc2ccc(N)cc21'] | [['[4*]C[8*]', '[5*]N1CCc2ccc(N)cc21', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
COC(=O)C(N)Cc1c[nH]c2cccc(Br)c12 | {
"ESOL (logS)": -4.8154584,
"LogP": 1.9731999999999994,
"Molecular Weight": 297.15200000000004,
"QED": 0.8511431964380146
} | C12H13BrN2O2 | ['[3*]OC', '[1*]C(=O)C(N)C[8*]', '[16*]c1c[nH]c2cccc(Br)c12'] | [['[1*]C(=O)C(N)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(N)C[8*]', '[16*]c1c[nH]c2cccc(Br)c12', ['8', '16']]] |
Cc1cc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)o1 | {
"ESOL (logS)": -9.405214200000001,
"LogP": 2.2229400000000004,
"Molecular Weight": 468.5100000000002,
"QED": 0.4830208016024225
} | C24H28N4O6 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[8*]C[8*]... |
COc1ccc(C(=O)N2CCCC(n3nc(C)nc3C)C2)nn1 | {
"ESOL (logS)": -4.2970922,
"LogP": 1.1708399999999999,
"Molecular Weight": 316.36500000000007,
"QED": 0.8447025001880613
} | C15H20N6O2 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1nc(C)nc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1 | {
"ESOL (logS)": -10.273460600000003,
"LogP": 4.637800000000004,
"Molecular Weight": 439.94300000000015,
"QED": 0.5018783554155435
} | C24H26ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[9*]n1cccc1[14*]', '[14*]c1ccc(Cl)cn1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[9*]n1cccc1[14*]', ['8',... |
CC1CCn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1 | {
"ESOL (logS)": -4.767827800000001,
"LogP": 2.810600000000001,
"Molecular Weight": 334.3790000000001,
"QED": 0.7564945656131445
} | C19H18N4O2 | ['[16*]c1ccc2cc3n(c2c1)CCC(C)NC3=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc3n(c2c1)CCC(C)NC3=O', ['6', '16']]] |
N#Cc1ccc(Oc2cccc(NC(=O)NCCn3cccc3)c2)nc1 | {
"ESOL (logS)": -8.094075,
"LogP": 3.368780000000002,
"Molecular Weight": 347.378,
"QED": 0.7149516628983188
} | C19H17N5O2 | ['[14*]c1ccc(C#N)cn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cccc1', ['8', ... |
CC1(C)Cc2cc(CNC(=O)c3cnc4ccccn4c3=O)ccc2O1 | {
"ESOL (logS)": -5.303158000000001,
"LogP": 2.338,
"Molecular Weight": 349.3900000000001,
"QED": 0.7876879799940859
} | C20H19N3O3 | ['[16*]c1ccc2c(c1)CC(C)(C)O2', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)(C)O2', ['8', '16']]] |
Cc1cccc(N2CCN(CCCCN3C(=O)C(C)(C)SC3(C)C)CC2)c1 | {
"ESOL (logS)": -8.943587400000002,
"LogP": 3.987320000000003,
"Molecular Weight": 389.60900000000015,
"QED": 0.6876097271203437
} | C22H35N3OS | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])CC1', '[4*]CCCC[8*]', '[10*]N1C(=O)C(C)(C)SC1(C)C'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]CCCC[8*]', '[10*]N1C(=O)C(C)(C)SC1(C)C', ['8', '10']]] |
CC(C)c1cc(C(=O)OCC2CC(=O)N(C3CC3)C2)nn1C | {
"ESOL (logS)": -6.1813996,
"LogP": 1.7111999999999998,
"Molecular Weight": 305.378,
"QED": 0.7769194703255605
} | C16H23N3O3 | ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CC1', ['10', '15']]] |
COc1cccc(S(=O)(=O)n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1 | {
"ESOL (logS)": -11.317016900000006,
"LogP": 6.529850000000005,
"Molecular Weight": 556.6470000000003,
"QED": 0.1784071547444838
} | C33H24N4O3S | ['[3*]OC', '[16*]c1cccc(S(=O)(=O)n2c3ccc([16*])cc3c3cc([16*])ccc32)c1', '[16*]c1cccc(C#N)c1', '[16*]c1cccc(C(=N)N)c1'] | [['[3*]OC', '[16*]c1cccc(S(=O)(=O)n2c3ccc([16*])cc3c3cc([16*])ccc32)c1', ['3', '16']], ['[16*]c1cccc(S(=O)(=O)n2c3ccc([16*])cc3c3cc([16*])ccc32)c1', '[16*]c1cccc(C#N)c1', ['16', '16']], ['[16*]c1cccc(S(=O)(=O)n2c3ccc([16*])cc3c3cc([16*])ccc32)c1', '[16*]c1cccc(C(=N)N)c1', ['16', '16']]] |
COCc1cccc(CNC(=O)CSc2nc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -8.7051172,
"LogP": 3.117800000000001,
"Molecular Weight": 341.436,
"QED": 0.6481017561818103
} | C18H19N3O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1', ['11... |
Cc1cccc2c(=O)n(Cc3ccn(-c4ccccc4)n3)cnc12 | {
"ESOL (logS)": -5.542976400000001,
"LogP": 2.9389200000000013,
"Molecular Weight": 316.36400000000003,
"QED": 0.5837720426939055
} | C19H16N4O | ['[9*]n1cnc2c(C)cccc2c1=O', '[8*]C[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)O.CCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 | {
"ESOL (logS)": -6.8902385,
"LogP": 1.5521700000000003,
"Molecular Weight": 348.44700000000006,
"QED": 0.4592187393865423
} | C18H28N4O3 | ['CC(=O)O', '[4*]CCC', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']]] |
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)ccc1c2C[n+]1ccccc1 | {
"ESOL (logS)": -6.382573200000002,
"LogP": 2.944600000000001,
"Molecular Weight": 472.49600000000015,
"QED": 0.32246113759768374
} | C27H23FN3O4+ | ['[16*]c1c2c(nc3cc(F)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC', '[8*]C[n+]1ccccc1'] | [['[8*]C[n+]1ccccc1', '[16*]c1c2c(nc3cc(F)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC', ['8', '16']]] |
O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1CCC1 | {
"ESOL (logS)": -5.568034600000001,
"LogP": 2.817800000000001,
"Molecular Weight": 332.71300000000014,
"QED": 0.939919607672002
} | C13H12ClF3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2c([16*])cc(Cl)cn12', '[8*]C(F)(F)F', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc2c([16*])cc(Cl)cn12', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc2c([16*])cc(Cl)cn12', ['8', '16']]] |
CCCCCc1c(C)nc(-c2ccccn2)nc1O | {
"ESOL (logS)": -6.875241000000002,
"LogP": 3.285320000000002,
"Molecular Weight": 257.337,
"QED": 0.8349484464605685
} | C15H19N3O | ['[8*]CCCCC', '[14*]c1nc(C)c([16*])c(O)n1', '[14*]c1ccccn1'] | [['[8*]CCCCC', '[14*]c1nc(C)c([16*])c(O)n1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(O)n1', '[14*]c1ccccn1', ['14', '14']]] |
CCOc1ccc(-c2nnc(NC(=O)c3ccccc3)o2)cc1 | {
"ESOL (logS)": -7.196003000000002,
"LogP": 3.3876000000000017,
"Molecular Weight": 309.32500000000005,
"QED": 0.7814008605605473
} | C17H15N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1cc(/C=N/N=C(\N)CC(O)c2cccc3ccccc23)ccc1O | {
"ESOL (logS)": -9.200259800000001,
"LogP": 3.758900000000003,
"Molecular Weight": 377.4440000000001,
"QED": 0.3314709980726169
} | C22H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[8*]C(O)C/C(N)=N/N=C/c1ccc(O)c([16*])c1', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[8*]C(O)C/C(N)=N/N=C/c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]C(O)C/C(N)=N/N=C/c1ccc(O)c([16*])c1', '[16*]c1cccc2ccccc12', ['8', '16']]] |
O=C(CCc1cccc(Br)c1)Nc1nccs1 | {
"ESOL (logS)": -6.6559118,
"LogP": 3.4769000000000014,
"Molecular Weight": 311.204,
"QED": 0.9391089063837637
} | C12H11BrN2OS | ['[1*]C(=O)CC[8*]', '[16*]c1cccc(Br)c1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1 | {
"ESOL (logS)": -14.121728400000004,
"LogP": 4.650300000000004,
"Molecular Weight": 592.5870000000001,
"QED": 0.3973188371992264
} | C30H40Cl2FN5O2 | ['[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', '[4*]CCN', '[16*]c1cccc(F)c1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@H]([8*])C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[10*]N1CCCC1=O'] | [['[1*]C(=O)[C@H]([8*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(F)c1[16*]', ['5', '16']], ['[1*]C(=O)[C@H]([8*])C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*][C@H]([8*])CC(C)C', '[16*]c1cccc(F... |
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccc(Cl)cc3Cl)CC[C@]12C | {
"ESOL (logS)": -13.033580200000006,
"LogP": 7.491300000000009,
"Molecular Weight": 454.5260000000002,
"QED": 0.42645711143535797
} | C26H41Cl2NO | ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@]2(C)[C@@H]([15*])CC[C@@]2(C)[C@@H]1O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@]2(C)[C@@H]([15*])CC[C@@]2(C)[C@@H]1O', ['5', '15']], ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@]2(C)[C@@H]([15*])CC[C@@]2(C)[C@@H]1O', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1O)C(C)C | {
"ESOL (logS)": -23.708225000000006,
"LogP": 7.377500000000011,
"Molecular Weight": 732.0000000000003,
"QED": 0.04436423458500885
} | C42H57N3O6S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc(O)c([16*])c1', '[4*]CCCC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', [... |
COc1ccc(Cl)cc1NC(=O)CC1C(=O)Nc2nc(C)nn21 | {
"ESOL (logS)": -5.4690838,
"LogP": 1.7705199999999994,
"Molecular Weight": 335.7510000000001,
"QED": 0.8869323224652669
} | C14H14ClN5O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC1C(=O)Nc2nc(C)nn21'] | [['[1*]C(=O)CC1C(=O)Nc2nc(C)nn21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
CC1=C(CC[C@H]2[C@]3(C)CC[C@H](O)C(C)(C)O[C@H]3CC[C@@]2(C)O)[C@@H]2[C@H](CC1=O)[C@@](C)(O)CCC2(C)C | {
"ESOL (logS)": -7.941908000000005,
"LogP": 5.345100000000007,
"Molecular Weight": 490.72500000000036,
"QED": 0.4967119252504194
} | C30H50O5 | ['[8*]CCC1=C(C)C(=O)C[C@H]2[C@@H]1C(C)(C)CC[C@]2(C)O', '[15*][C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2CC[C@@]1(C)O'] | [['[8*]CCC1=C(C)C(=O)C[C@H]2[C@@H]1C(C)(C)CC[C@]2(C)O', '[15*][C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2CC[C@@]1(C)O', ['8', '15']]] |
COc1ccc(N(CCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)S(=O)(=O)c2ccc(N)cc2)nn1 | {
"ESOL (logS)": -13.047227600000003,
"LogP": 4.323300000000003,
"Molecular Weight": 593.1530000000001,
"QED": 0.27149767044386086
} | C30H33ClN6O3S | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']... |
O=C(NCc1ccccc1Cn1cncn1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.842394400000001,
"LogP": 2.534600000000001,
"Molecular Weight": 328.322,
"QED": 0.7828621779746179
} | C17H14F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCCNC3CCCCC3)O5)ccc2OC)c1 | {
"ESOL (logS)": -14.169354000000004,
"LogP": 6.1315000000000035,
"Molecular Weight": 611.6950000000004,
"QED": 0.14434685050561358
} | C35H37N3O7 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[13*]C1Oc2ccc3cc([16*])c(=O)oc3c2NC1=O', '[4*]CCC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*]C1Oc2ccc3cc([16*])c(=O)oc3c2NC1=O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])... |
CN(Cc1cccnc1)C1CN(S(C)(=O)=O)C2CCCOC12 | {
"ESOL (logS)": -4.931714800000001,
"LogP": 0.7048000000000001,
"Molecular Weight": 325.43400000000014,
"QED": 0.8155579500500248
} | C15H23N3O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N1CC([15*])C2OCCCC21', '[12*]S(C)(=O)=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CC([15*])C2OCCCC21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[5*]N1CC([15*])C2OCCCC21', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C=Cc1cccc2c1[nH]c1c(OC(C)=O)cccc12 | {
"ESOL (logS)": -5.130289000000001,
"LogP": 3.889400000000002,
"Molecular Weight": 251.28499999999997,
"QED": 0.5542680824061206
} | C16H13NO2 | ['[16*]c1cccc2c1[nH]c1c(C=C)cccc12', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc2c1[nH]c1c(C=C)cccc12', ['3', '16']]] |
Clc1ccc(OCCCn2c3c(c4cc(Br)ccc42)CCNC3)cc1 | {
"ESOL (logS)": -9.136810000000004,
"LogP": 5.172000000000004,
"Molecular Weight": 419.7500000000001,
"QED": 0.577275122728052
} | C20H20BrClN2O | ['[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1c2c(c3cc(Br)ccc31)CCNC2'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1c2c(c3cc(Br)ccc31)CCNC2', ['8', '9']]] |
CC(=O)NC1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1 | {
"ESOL (logS)": -5.890546800000002,
"LogP": 3.210320000000002,
"Molecular Weight": 344.8460000000001,
"QED": 0.9284536360831658
} | C18H21ClN4O | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1cc([16*])c(Cl)cn1', '[14*]c1ncccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([16*])c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1ncccc1C', '[14*]c1cc([16*])c(Cl)cn1', ['14', '16']]] |
O=C(Nc1ccc2c(ccn2CCN2CCOCC2)c1)c1ccco1 | {
"ESOL (logS)": -7.0240930000000015,
"LogP": 2.8188000000000013,
"Molecular Weight": 339.39500000000004,
"QED": 0.7764592443705962
} | C19H21N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', '[4*]CC[8*]', '[5*]N1CCOCC1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']]] |
CCn1c(=O)cc(C2CCN(C)CC2)c2cc(C(=O)N(C)c3ccc(C)cc3)ccc21 | {
"ESOL (logS)": -7.906669200000003,
"LogP": 4.415620000000004,
"Molecular Weight": 417.5530000000001,
"QED": 0.6314524533978833
} | C26H31N3O2 | ['[8*]CC', '[9*]n1c(=O)cc([16*])c2cc([16*])ccc21', '[15*]C1CCN(C)CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)cc([16*])c2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)cc([16*])c2cc([16*])ccc21', ['8', '9']], ['[15*]C1CCN(C)CC1', '[9*]n1c(=O)cc([16*])c2cc([16*])ccc21', ['15', '16']]] |
CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -7.194499000000002,
"LogP": 2.6388000000000007,
"Molecular Weight": 374.5250000000002,
"QED": 0.7773473579684133
} | C22H34N2O3 | ['[15*][C@@H]1[C@@H]2CCO[C@@H]2C1(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1[C@@H]2CCO[C@@H]2C1(C)C', ['5', '15']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
O=S(=O)(NCCCN1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -14.090799200000003,
"LogP": 3.6476000000000033,
"Molecular Weight": 580.7760000000003,
"QED": 0.24843017930749026
} | C30H36N4O4S2 | ['[12*]S(=O)(=O)c1ccc2ccccc2c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']]] |
c1ccc(C[n+]2ccccc2)cc1 | {
"ESOL (logS)": -3.649569,
"LogP": 2.0224,
"Molecular Weight": 170.235,
"QED": 0.6070267360608528
} | C12H12N+ | ['[16*]c1ccccc1', '[8*]C[n+]1ccccc1'] | [['[8*]C[n+]1ccccc1', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2c(ccn2CCNC(=O)c2ccc3nnnn3c2)c1 | {
"ESOL (logS)": -6.053488999999999,
"LogP": 1.5175999999999996,
"Molecular Weight": 336.35499999999996,
"QED": 0.5970065236033927
} | C17H16N6O2 | ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nnnn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nnnn2c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']]] |
O=C1CCCCC1Oc1ccccc1Br | {
"ESOL (logS)": -4.960603600000002,
"LogP": 3.3396000000000026,
"Molecular Weight": 269.13800000000003,
"QED": 0.8226324523214871
} | C12H13BrO2 | ['[15*]C1CCCCC1=O', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[3*]O[3*]', '[15*]C1CCCCC1=O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']]] |
C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(CC(F)(F)F)CC3)cn2)cs1)C(F)(F)F | {
"ESOL (logS)": -12.039179600000006,
"LogP": 4.919600000000004,
"Molecular Weight": 640.6180000000005,
"QED": 0.2706292435193258
} | C26H26F6N10OS | ['[8*][C@@H](C)C(F)(F)F', '[9*]n1cnnc1[14*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', '[9*]n1cnc([14*])c1', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([16*])c([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '14']], ['[8*][C@@H](C)C(F)(F)F', '[9*]n1cnnc1[1... |
COC(=O)c1ccc(NC(=O)c2c(F)cccc2F)cc1 | {
"ESOL (logS)": -5.4940996,
"LogP": 3.003700000000001,
"Molecular Weight": 291.253,
"QED": 0.8844011287246939
} | C15H11F2NO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
Cn1c(Sc2ccccc2)nnc1C1COCCN1 | {
"ESOL (logS)": -4.336599,
"LogP": 1.6271999999999995,
"Molecular Weight": 276.365,
"QED": 0.9231114912531185
} | C13H16N4OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[16*]c1ccccc1', '[13*]C1COCCN1'] | [['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']], ['[13*]C1COCCN1', '[14*]c1nnc([14*])n1C', ['13', '14']]] |
COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3s2)CC1 | {
"ESOL (logS)": -13.223477200000005,
"LogP": 5.7796000000000065,
"Molecular Weight": 441.66600000000005,
"QED": 0.29375569457217954
} | C24H31N3OS2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCCCC[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2s1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2s1', ['11', '14']]] |
NC(=O)C(c1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.6304620000000005,
"LogP": 1.8799,
"Molecular Weight": 329.3750000000001,
"QED": 0.898508237998946
} | C18H20FN3O2 | ['[4*]C([8*])C(N)=O', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[4*]C([8*])C(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NNC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1 | {
"ESOL (logS)": -8.628654400000002,
"LogP": 2.1840400000000004,
"Molecular Weight": 466.56600000000014,
"QED": 0.4570440249807327
} | C18H18N4O5S3 | ['[6*]C(=O)NNS(=O)(=O)c1ccc(C)cc1', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(=O)NNS(=O)(=O)c1ccc(C)cc1', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
Cc1cccc(Cl)c1Nc1nc2c(F)cccc2n2cncc12 | {
"ESOL (logS)": -5.993947000000002,
"LogP": 4.727020000000002,
"Molecular Weight": 326.76200000000006,
"QED": 0.5789186533084524
} | C17H12ClFN4 | ['[16*]c1c(C)cccc1Cl', '[5*]N[5*]', '[14*]c1nc2c(F)cccc2n2cncc12'] | [['[5*]N[5*]', '[14*]c1nc2c(F)cccc2n2cncc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cccc1Cl', ['5', '16']]] |
CCn1c(CC[NH3+])nnc1Sc1ncnc2ccc(F)cc12 | {
"ESOL (logS)": -5.887228800000001,
"LogP": 1.3158999999999996,
"Molecular Weight": 319.38900000000007,
"QED": 0.7169883674518845
} | C14H16FN6S+ | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[8*]CC[NH3+]', '[11*]S[11*]', '[14*]c1ncnc2ccc(F)cc12'] | [['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CC[NH3+]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncnc2ccc(F)cc12', ['11', '14']]] |
CO[C@@H]1O[C@H](COc2ccc(OC3CCCCC3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(C(C)C)cc1 | {
"ESOL (logS)": -11.720781000000004,
"LogP": 4.441000000000004,
"Molecular Weight": 486.6050000000001,
"QED": 0.541856878641576
} | C28H38O7 | ['[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCCCC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '... |
CCCN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21 | {
"ESOL (logS)": -8.060345000000002,
"LogP": 4.057000000000003,
"Molecular Weight": 359.42500000000007,
"QED": 0.69916236601029
} | C23H21NO3 | ['[6*]C(=O)CC1(O)C(=O)N(CCC)c2ccccc21', '[16*]c1cccc2ccccc12'] | [['[6*]C(=O)CC1(O)C(=O)N(CCC)c2ccccc21', '[16*]c1cccc2ccccc12', ['6', '16']]] |
O=C(CCC1CCC1)NC(CC(F)(F)F)c1ccc(F)cc1 | {
"ESOL (logS)": -8.9603122,
"LogP": 4.515700000000003,
"Molecular Weight": 317.32599999999996,
"QED": 0.7682066917614244
} | C16H19F4NO | ['[1*]C(=O)CC[8*]', '[15*]C1CCC1', '[5*]N[5*]', '[4*]C([8*])CC(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])CC(F)(F)F', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc2cc(C#Cc3ccc(-n4c(/C=C/c5c(Cl)cccc5Cl)nc5ccccc5c4=O)c(C)c3)ccc2c1 | {
"ESOL (logS)": -11.680276800000001,
"LogP": 8.732920000000002,
"Molecular Weight": 587.5060000000002,
"QED": 0.1938810848699256
} | C36H24Cl2N2O2 | ['[3*]OC', '[16*]c1ccc2cc(C#Cc3ccc([16*])c(C)c3)ccc2c1', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1c(Cl)cccc1Cl'] | [['[3*]OC', '[16*]c1ccc2cc(C#Cc3ccc([16*])c(C)c3)ccc2c1', ['3', '16']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1c(Cl)cccc1Cl', ['7', '7']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[16*]c1ccc2cc(C#Cc3ccc([16*])c(C)c3)ccc2c1', ['9', '16']]] |
COc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1 | {
"ESOL (logS)": -5.306746200000001,
"LogP": 2.993800000000001,
"Molecular Weight": 283.331,
"QED": 0.9377523306456873
} | C16H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)CC2=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)CC2=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1cccc2cc(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)oc12 | {
"ESOL (logS)": -9.814414000000003,
"LogP": 4.182440000000002,
"Molecular Weight": 433.4640000000002,
"QED": 0.45279024187753186
} | C24H23N3O5 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cccc([16*])c2o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
COC1=CC(=O)c2c(c(C)c(COc3ccc([N+](=O)[O-])c(C)c3)n2C)C1=O | {
"ESOL (logS)": -7.288455400000002,
"LogP": 3.0384400000000014,
"Molecular Weight": 370.36100000000016,
"QED": 0.5922354823019151
} | C19H18N2O6 | ['[14*]c1c(C)c2c(n1C)C(=O)C=C(OC)C2=O', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])c(C)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1c(C)c2c(n1C)C(=O)C=C(OC)C2=O', ['8', '14']]] |
CCc1nc(CC(=O)NCCc2nc3ccccc3s2)cs1 | {
"ESOL (logS)": -7.965547200000001,
"LogP": 3.2166000000000023,
"Molecular Weight": 331.466,
"QED": 0.7543995123683187
} | C16H17N3OS2 | ['[8*]CC', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCC(Oc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -7.9421628,
"LogP": 1.9457999999999998,
"Molecular Weight": 326.8240000000001,
"QED": 0.8317884427040019
} | C16H23ClN2O3 | ['[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
Cc1ccc(NC(=O)C(C)Sc2nccn2C)c(Cl)c1 | {
"ESOL (logS)": -6.596665000000001,
"LogP": 3.5012200000000018,
"Molecular Weight": 309.822,
"QED": 0.8793047895535792
} | C14H16ClN3OS | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nccn1C'] | [['[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*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
CC(OCc1ccccc1)C(=O)Nc1ccc(-n2cncn2)nc1 | {
"ESOL (logS)": -7.2126502,
"LogP": 2.2061,
"Molecular Weight": 323.356,
"QED": 0.7518728291795527
} | C17H17N5O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COc1cc(CNCc2ccc(C)cc2)cc(OC)c1OC | {
"ESOL (logS)": -8.644283800000002,
"LogP": 3.310620000000002,
"Molecular Weight": 301.3860000000001,
"QED": 0.8514611679380597
} | C18H23NO3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1', '[3*]OC', '[3*]OC'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1'... |
Nc1c(Nc2ccccc2F)ncnc1N1CCOCC1 | {
"ESOL (logS)": -4.445949799999999,
"LogP": 1.7781,
"Molecular Weight": 289.314,
"QED": 0.8966865279340485
} | C14H16FN5O | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
COc1cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)[nH]c1/C=C1\C(=O)Nc2ccccc21 | {
"ESOL (logS)": -8.152353800000004,
"LogP": 5.920900000000005,
"Molecular Weight": 455.5140000000002,
"QED": 0.3755746373813145
} | C27H25N3O4 | ['[3*]OC', '[7*]=Cc1[nH]c([14*])cc1[16*]', '[1*]C(=O)n1c([14*])cc2ccccc21', '[3*]O[3*]', '[4*]C(C)(C)C', '[7*]=C1C(=O)Nc2ccccc21'] | [['[1*]C(=O)n1c([14*])cc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[7*]=Cc1[nH]c([14*])cc1[16*]', ['3', '16']], ['[7*]=Cc1[nH]c([14*])cc1[16*]', '[7*]=C1C(=O)Nc2ccccc21', ['7', '7']], ['[7*]=Cc1[nH]c([14*])cc1[16*]', '[1*]C(=O)n1c([14*])cc2ccccc21', ['14', '14']]] |
c1cc(CNc2cnc(C3CCCN3)cn2)ccn1 | {
"ESOL (logS)": -5.123180999999999,
"LogP": 1.9081999999999997,
"Molecular Weight": 255.325,
"QED": 0.8734572997054715
} | C14H17N5 | ['[16*]c1ccncc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cnc([14*])cn1', '[13*]C1CCCN1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[13*]C1CCCN1', '[14*]c1cnc([14*])cn1', ['13', '14']]] |
CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC(F)(F)F)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O | {
"ESOL (logS)": -11.807496400000003,
"LogP": 6.108200000000007,
"Molecular Weight": 699.8919999999998,
"QED": 0.3211012018671255
} | C38H60F3NO7 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*][C@@H]([8*])C(C)(C)O', '[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]([15*])CC[C@@]45C[C@@]35CC[C@]21C', '[3*]O[3*]', '[5*]N1CCO[C@@H]([13*])C1', '[4*]CC(F)(F)F'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H]([8*])C(C)(C)O', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCO[C@@H]([13*])C1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]([15*])CC[C@@]45C[C@@]35CC[C@]21C', ['3', '15']], ['[4*]CC(F)(F)F', '[5... |
COC(=O)c1cc(Br)c(Cl)cc1F | {
"ESOL (logS)": -4.0141482,
"LogP": 3.028200000000001,
"Molecular Weight": 267.481,
"QED": 0.5773559670339494
} | C8H5BrClFO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc(Br)c(Cl)cc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cc(Br)c(Cl)cc1F', ['6', '16']]] |
Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O | {
"ESOL (logS)": -2.7384018,
"LogP": 0.1436999999999995,
"Molecular Weight": 299.33400000000006,
"QED": 0.6819962180164253
} | C15H17N5O2 | ['[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', '[8*]C[8*]', '[16*]c1ccc(N)cc1'] | [['[8*]C[8*]', '[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(N)cc1', ['8', '16']]] |
O=C1CC(c2ccncc2)C2(CCN(C(=O)c3cnccn3)CC2)N1 | {
"ESOL (logS)": -3.7403376,
"LogP": 1.1500999999999997,
"Molecular Weight": 337.38300000000004,
"QED": 0.888011872750532
} | C18H19N5O2 | ['[5*]N1CCC2(CC1)NC(=O)CC2[15*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)NC(=O)CC2[15*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[5*]N1CCC2(CC1)NC(=O)CC2[15*]', '[16*]c1ccncc1', ['15', '16']]] |
COCCn1cnnc1SCC(=O)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -8.2378678,
"LogP": 2.447800000000001,
"Molecular Weight": 344.799,
"QED": 0.7812539027072016
} | C13H14ClFN4O2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC(C)C(=O)NC1CCCN(C(=O)c2ccc(-n3cnnn3)cc2)C1 | {
"ESOL (logS)": -5.1155316,
"LogP": 1.0390999999999992,
"Molecular Weight": 342.403,
"QED": 0.89597998436445
} | C17H22N6O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1c(Cl)cccc1N1CCCCS1(=O)=O | {
"ESOL (logS)": -3.6829041999999994,
"LogP": 2.5784200000000004,
"Molecular Weight": 259.7579999999999,
"QED": 0.7774307844010769
} | C11H14ClNO2S | ['[16*]c1cccc(Cl)c1C', '[5*]N1CCCCS1(=O)=O'] | [['[5*]N1CCCCS1(=O)=O', '[16*]c1cccc(Cl)c1C', ['5', '16']]] |
CCCC(=O)NCC(=O)OCc1cccc(Br)c1C | {
"ESOL (logS)": -7.7625998,
"LogP": 2.7170200000000007,
"Molecular Weight": 328.206,
"QED": 0.8171456187806563
} | C14H18BrNO3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Br)c1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1C', ['8', '16']]] |
C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)(C)C | {
"ESOL (logS)": -6.149569000000001,
"LogP": 3.7780000000000022,
"Molecular Weight": 318.2950000000001,
"QED": 0.6807246620787231
} | C14H17F3N2O3 | ['[4*][C@@H](C)C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
COc1cc(OC)cc(-c2ncc3ccccn23)c1 | {
"ESOL (logS)": -5.2742468,
"LogP": 3.0185000000000013,
"Molecular Weight": 254.28900000000002,
"QED": 0.72041986665341
} | C15H14N2O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[14*]c1ncc2ccccn12'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[14*]c1ncc2ccccn12', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']]] |
COc1ccc(CNCC2CCN(CCO)CC2)cc1F | {
"ESOL (logS)": -7.487359199999999,
"LogP": 1.6281999999999999,
"Molecular Weight": 296.38599999999997,
"QED": 0.8025732311476715
} | C16H25FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]CCO'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CCCCS(=O)(=O)NC(C)C(=O)N1CCNCC1 | {
"ESOL (logS)": -5.3053240000000015,
"LogP": -0.4737999999999978,
"Molecular Weight": 277.39000000000004,
"QED": 0.6876122725022457
} | C11H23N3O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCNCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']]] |
CCOC1CC(NC(=O)c2cc(OC)c(OC)cc2C)C12CCC2 | {
"ESOL (logS)": -7.963777200000002,
"LogP": 3.0897200000000016,
"Molecular Weight": 333.42800000000017,
"QED": 0.8690320506743586
} | C19H27NO4 | ['[4*]CC', '[3*]O[3*]', '[15*]C1CC([15*])C12CCC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC([15*])C12CCC2', ['3', '15']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC([15*])C12CCC2', ['5', '15']], ['[1*]C([6*])=... |
CC(C)(C)OC(=O)NCCCc1ccnc(N)n1 | {
"ESOL (logS)": -4.857514599999999,
"LogP": 1.5160999999999998,
"Molecular Weight": 252.31799999999996,
"QED": 0.7927245360086314
} | C12H20N4O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1ccnc(N)n1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1ccnc(N)n1', ['8', '14']]] |
COC[C@@](C)(O)CNC(=O)CCC1CCCCC1 | {
"ESOL (logS)": -7.457833799999999,
"LogP": 1.8604999999999992,
"Molecular Weight": 257.3739999999999,
"QED": 0.7316509867635786
} | C14H27NO3 | ['[3*]OC', '[4*]CC(C)(O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC(C)(O)C[4*]', ['3', '4']], ['[4*]CC(C)(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
O=C(Cc1cccs1)[N-]C1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12.[Na+] | {
"ESOL (logS)": -5.002652600000002,
"LogP": -2.5296999999999965,
"Molecular Weight": 437.4780000000001,
"QED": 0.2822572204944966
} | C19H16N3NaO4S2 | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*][N-][5*]', '[15*]C1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12', '[Na+]'] | [['[1*]C(=O)C[8*]', '[5*][N-][5*]', ['1', '5']], ['[5*][N-][5*]', '[15*]C1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CN(C)/C=N/c1c(Cl)cccc1Cl.Cl | {
"ESOL (logS)": -5.117130000000001,
"LogP": 3.636600000000002,
"Molecular Weight": 253.56,
"QED": 0.5803261798885092
} | C9H11Cl3N2 | ['CN(C)/C=N/c1c(Cl)cccc1Cl', 'Cl'] | [] |
Cc1cc(C(=O)NCCCC(N)=O)nn1-c1ccccc1 | {
"ESOL (logS)": -6.400169599999999,
"LogP": 1.1760199999999996,
"Molecular Weight": 286.335,
"QED": 0.7811476728602219
} | C15H18N4O2 | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)(C)OC(=O)N1CCC(CNc2ncc(F)cn2)CC1 | {
"ESOL (logS)": -5.2733736,
"LogP": 2.6747000000000005,
"Molecular Weight": 310.37300000000005,
"QED": 0.9294215170576023
} | C15H23FN4O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc(F)cn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)cn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCC(C)C(NC(=O)c1nc(-c2ccco2)sc1C)C(N)=O | {
"ESOL (logS)": -7.285724,
"LogP": 2.34132,
"Molecular Weight": 321.4020000000001,
"QED": 0.8528249654419089
} | C15H19N3O3S | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', ['6', '14']], ['[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1', ['14', '14']]] |
CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3cccc(C(F)(F)C(F)(F)P(=O)(O)O)c3)cc2)cc1 | {
"ESOL (logS)": -18.580291600000002,
"LogP": 8.207500000000007,
"Molecular Weight": 581.5430000000001,
"QED": 0.10132784392327789
} | C29H32F4NO5P | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)C(F)(F)P(=O)(O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)C(F)(F)P(=O)(O)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['... |
CCOC(=O)c1ccc(OC(C(=O)N(C)C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.980864,
"LogP": 3.071600000000002,
"Molecular Weight": 327.38,
"QED": 0.7652503683335822
} | C19H21NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C([4*])[8*]', '[1... |
Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccccc2Cl)n1 | {
"ESOL (logS)": -8.993476800000003,
"LogP": 3.8232200000000027,
"Molecular Weight": 456.91100000000023,
"QED": 0.5590337464143711
} | C21H17ClN4O4S | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[1*]C(=O)CS(=O)(=O)c1nccc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CS(=O)(=O)c1nccc([14*])n1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CS(=O)(=O)c1nccc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
O=C(NCC1CCC2(CCNCC2)O1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1 | {
"ESOL (logS)": -7.288458000000001,
"LogP": 3.4044000000000008,
"Molecular Weight": 452.5300000000002,
"QED": 0.6641513028282746
} | C25H29FN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCC2(CCNCC2)O1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccc(F)cc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCC2(C... |
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