smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)NC(=O)Nc1ccc(C(=O)Nc2ccncc2)cc1 | {
"ESOL (logS)": -6.057939200000001,
"LogP": 2.8638000000000012,
"Molecular Weight": 298.346,
"QED": 0.8112783632495085
} | C16H18N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '1... |
c1cnc2ccc(-c3ccc4oc(NC5CCCCC5)nc4c3)cc2c1 | {
"ESOL (logS)": -7.505454000000002,
"LogP": 5.787600000000004,
"Molecular Weight": 343.43,
"QED": 0.5115234543453915
} | C22H21N3O | ['[16*]c1ccc2ncccc2c1', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[16*]c1ccc2ncccc2c1', '[14*]c1nc2cc([16*])ccc2o1', ['16', '16']]] |
Cc1cccc(C)c1N1CCN(S(=O)(=O)N(C)C)CC1 | {
"ESOL (logS)": -4.482088000000001,
"LogP": 1.23184,
"Molecular Weight": 297.4240000000001,
"QED": 0.8427532480187155
} | C14H23N3O2S | ['[16*]c1c(C)cccc1C', '[5*]N1CCN(S(=O)(=O)N(C)C)CC1'] | [['[5*]N1CCN(S(=O)(=O)N(C)C)CC1', '[16*]c1c(C)cccc1C', ['5', '16']]] |
O=C1c2ccccc2NC(c2cccc(Cl)c2)N1CC1CCCO1 | {
"ESOL (logS)": -6.495386200000002,
"LogP": 4.085500000000003,
"Molecular Weight": 342.8260000000002,
"QED": 0.9132007430231982
} | C19H19ClN2O2 | ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1cccc(Cl)c1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1cccc(Cl)c1', ['13', '16']]] |
CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(... | {
"ESOL (logS)": -89.19716969999985,
"LogP": -15.403430000000144,
"Molecular Weight": 3403.7629999999895,
"QED": 0.009762943321435373
} | C151H232N42O48 | ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*... | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1... |
CC(C)Oc1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1 | {
"ESOL (logS)": -5.985127600000001,
"LogP": 2.5253000000000005,
"Molecular Weight": 310.35300000000007,
"QED": 0.8051334378029308
} | C18H18N2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(c1ccccn1)N1CCC(Oc2cc(N3CCCC3)ncn2)C1 | {
"ESOL (logS)": -5.6204128,
"LogP": 1.7652999999999999,
"Molecular Weight": 339.3990000000001,
"QED": 0.8452717127138343
} | C18H21N5O2 | ['[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[5*]N1CCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
CN1CCc2nc(NC(=O)c3c[nH]c4ccccc4c3=O)sc2C1 | {
"ESOL (logS)": -4.370153600000001,
"LogP": 2.2248,
"Molecular Weight": 340.40800000000013,
"QED": 0.749777599923182
} | C17H16N4O2S | ['[14*]c1nc2c(s1)CN(C)CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CN(C)CC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']]] |
COCCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4ccc(C(F)(F)F)cc4)s3)c2cc1OCCOC | {
"ESOL (logS)": -16.1593984,
"LogP": 5.796320000000005,
"Molecular Weight": 608.6640000000001,
"QED": 0.1490549133023058
} | C27H27F3N4O5S2 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[11*]S[11*]', '[14*]c1nc(C)c([14*])s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ... |
Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)CCC1CCCO1 | {
"ESOL (logS)": -8.331646600000003,
"LogP": 3.565120000000002,
"Molecular Weight": 344.4550000000002,
"QED": 0.8289300863401982
} | C20H28N2O3 | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
C=CCn1cnnc1SC(C#N)Cc1ccc(C)cc1 | {
"ESOL (logS)": -7.6028906,
"LogP": 2.999500000000002,
"Molecular Weight": 284.388,
"QED": 0.604198467093044
} | C15H16N4S | ['[8*]CC=C', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[4*]C(C#N)C[8*]', '[16*]c1ccc(C)cc1'] | [['[4*]C(C#N)C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C(C#N)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC(=O)c1cc(C(=O)CC(=O)Nc2ccccc2)sc1Nc1ccccc1 | {
"ESOL (logS)": -9.995062600000002,
"LogP": 4.905800000000003,
"Molecular Weight": 378.4530000000001,
"QED": 0.45259066392467645
} | C21H18N2O3S | ['[6*]C(C)=O', '[14*]c1cc([16*])c([14*])s1', '[1*]C(=O)CC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CC([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c([14*])s1', ['6', '1... |
O=C(Nc1nc2c(s1)CCC2)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -4.357697600000002,
"LogP": 2.612800000000001,
"Molecular Weight": 288.32800000000003,
"QED": 0.9224700246413321
} | C14H12N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
Cc1cccc(NC(=O)Nc2ccc(-c3cccc(C(N)=O)c3)cc2)c1 | {
"ESOL (logS)": -7.386592000000001,
"LogP": 4.4049200000000015,
"Molecular Weight": 345.4020000000001,
"QED": 0.6543923162093265
} | C21H19N3O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC(=O)Nc1cccc(NC(=O)CNc2cccc(C)c2C)c1 | {
"ESOL (logS)": -7.161424200000002,
"LogP": 3.3124400000000014,
"Molecular Weight": 311.38500000000005,
"QED": 0.7931293091800818
} | C18H21N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(C)=O', '[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']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']]] |
CCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1 | {
"ESOL (logS)": -8.971917600000001,
"LogP": 4.414220000000003,
"Molecular Weight": 361.4450000000001,
"QED": 0.7058299401545145
} | C22H23N3O2 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[16*]c1ccc(C)c([16*])c1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']], ['[16*]c1ccc(C)c([16*])... |
O=C(O)c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)O)cc4O)cc3)cc2)c(O)c1 | {
"ESOL (logS)": -10.906263200000003,
"LogP": 5.662400000000005,
"Molecular Weight": 480.47600000000017,
"QED": 0.25160949536805344
} | C28H20N2O6 | ['[6*]C(=O)O', '[16*]c1ccc(/C=N/c2ccc([16*])cc2O)cc1', '[16*]c1ccc(/C=N/c2ccc([16*])cc2O)cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(/C=N/c2ccc([16*])cc2O)cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc(/C=N/c2ccc([16*])cc2O)cc1', ['6', '16']], ['[16*]c1ccc(/C=N/c2ccc([16*])cc2O)cc1', '[16*]c1ccc(/C=N/c2ccc([16*])cc2O)cc1', ['16', '16']]] |
CC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1O | {
"ESOL (logS)": -6.935561600000002,
"LogP": 3.0502000000000016,
"Molecular Weight": 463.5380000000002,
"QED": 0.5851142822327581
} | C25H29N5O4 | ['[6*]C(C)=O', '[16*]c1ccc(O)c([16*])c1', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOC[C@@H]1C', '[5*]N1CCOC[C@@H]1C'] | [['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[6*]C(C)=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[14*]c1ccc2c([14*])nc([14*])nc2n1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
Cc1oc(C(=O)NC2CCCC2C)cc1S(N)(=O)=O | {
"ESOL (logS)": -4.1662951999999995,
"LogP": 1.1538199999999998,
"Molecular Weight": 286.353,
"QED": 0.8696699200910027
} | C12H18N2O4S | ['[14*]c1cc(S(N)(=O)=O)c(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']]] |
COC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1 | {
"ESOL (logS)": -4.5180914,
"LogP": 1.3673,
"Molecular Weight": 321.4020000000001,
"QED": 0.645948830351913
} | C15H19N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]NC(=S)N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[5*]NC(=S)N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(C(O)c2nc(-c3ccc(Cl)cc3)c[nH]2)ccc1F | {
"ESOL (logS)": -6.4433022000000015,
"LogP": 4.259320000000002,
"Molecular Weight": 316.76300000000003,
"QED": 0.7582285651860621
} | C17H14ClFN2O | ['[16*]c1ccc(F)c(C)c1', '[8*]C([8*])O', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C([8*])O', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccc(F)c(C)c1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1 | {
"ESOL (logS)": -7.024649800000001,
"LogP": 2.2708000000000004,
"Molecular Weight": 416.4590000000002,
"QED": 0.6783660780248769
} | C19H20N4O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc2nonc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc2nonc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 | {
"ESOL (logS)": -17.570335600000007,
"LogP": 5.584920000000006,
"Molecular Weight": 565.7800000000004,
"QED": 0.2353711426743347
} | C32H43N3O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CCCC[C@H]([4*])CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[C@H]([4*])CO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[C@H]([4*])CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([... |
O=C(NCC1(c2ccccc2)CCC1)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -7.7564458000000025,
"LogP": 3.846300000000003,
"Molecular Weight": 342.4640000000001,
"QED": 0.8978733846048902
} | C19H22N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(Cl)c2)CC1 | {
"ESOL (logS)": -5.644888000000001,
"LogP": 2.2779,
"Molecular Weight": 431.9050000000002,
"QED": 0.6625128137592161
} | C19H18ClN5O3S | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2c(=O)[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1csc2c(=O)[nH]cnc12', ['6', '16']]] |
Cc1nc(C)c(C(=O)Nc2ccc(O)cc2F)s1 | {
"ESOL (logS)": -4.374913600000001,
"LogP": 2.8569400000000007,
"Molecular Weight": 266.29699999999997,
"QED": 0.8215114077560175
} | C12H11FN2O2S | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']]] |
Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)NN3C(=O)CSC3c3ccc([N+](=O)[O-])cc3)nc12 | {
"ESOL (logS)": -9.949261200000002,
"LogP": 4.618120000000004,
"Molecular Weight": 551.5880000000002,
"QED": 0.23853867989387992
} | C28H21N7O4S | ['[9*]n1nc(C)c2nc([14*])c([14*])nc21', '[16*]c1ccccc1', '[16*]c1ccccc1', '[6*]C(=O)NN1C(=O)CSC1[13*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)NN1C(=O)CSC1[13*]', '[9*]n1nc(C)c2nc([14*])c([14*])nc21', ['6', '14']], ['[9*]n1nc(C)c2nc([14*])c([14*])nc21', '[16*]c1ccccc1', ['9', '16']], ['[6*]C(=O)NN1C(=O)CSC1[13*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['13', '16']], ['[9*]n1nc(C)c2nc([14*])c([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)N1CCCC1C(=O)N1CCNCC1 | {
"ESOL (logS)": -1.8809374000000014,
"LogP": -1.1577999999999977,
"Molecular Weight": 261.34700000000004,
"QED": 0.6807567248760279
} | C10H19N3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
COc1ccccc1C(=O)OC1CCCN(C)C1 | {
"ESOL (logS)": -4.567827999999999,
"LogP": 1.9462,
"Molecular Weight": 249.30999999999992,
"QED": 0.7674508973575322
} | C14H19NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCN(C)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCN(C)C1', ['3', '15']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
C=C(C)CCOC[n+]1ccn(C)c1/C=N/O.[Cl-] | {
"ESOL (logS)": -4.341319400000002,
"LogP": -1.934999999999996,
"Molecular Weight": 259.737,
"QED": 0.1615117377824628
} | C11H18ClN3O2 | ['[4*]CCC(=C)C', '[3*]OC[n+]1ccn(C)c1/C=N/O', '[Cl-]'] | [['[3*]OC[n+]1ccn(C)c1/C=N/O', '[4*]CCC(=C)C', ['3', '4']]] |
COc1ccc(NC(=O)Cc2noc(-c3cccc(Cl)c3)n2)cc1 | {
"ESOL (logS)": -7.530648000000001,
"LogP": 3.5798000000000014,
"Molecular Weight": 343.77000000000004,
"QED": 0.7657669414134011
} | C17H14ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CCOC(=O)c1nc2scc(C)c2c(=O)[nH]1 | {
"ESOL (logS)": -3.3271852,
"LogP": 1.4697200000000001,
"Molecular Weight": 238.268,
"QED": 0.8040227929696887
} | C10H10N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2scc(C)c2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2scc(C)c2c(=O)[nH]1', ['6', '14']]] |
O=C1Nc2ccc(Cl)cc2C12OCCO2 | {
"ESOL (logS)": -1.9146831999999998,
"LogP": 1.4916999999999998,
"Molecular Weight": 225.63099999999994,
"QED": 0.7278891362330536
} | C10H8ClNO3 | ['O=C1Nc2ccc(Cl)cc2C12OCCO2'] | [] |
CC(C)Cn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O | {
"ESOL (logS)": -6.456387400000001,
"LogP": 1.878,
"Molecular Weight": 343.4270000000002,
"QED": 0.9007455586265797
} | C19H25N3O3 | ['[8*]CC(C)C', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CC(C)C', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']]] |
COc1cc(-c2cccc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12 | {
"ESOL (logS)": -10.387368400000003,
"LogP": 5.507900000000004,
"Molecular Weight": 510.54700000000014,
"QED": 0.3238808855739778
} | C24H16F2N4O3S2 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cccc(F)c1', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1nncs1'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[16*]c1cc([16*])c(F)cc1[16*]', ['14', '16']], ['[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cccc(F)c1', ['16', '16'... |
Cc1nc(CS(=O)(=O)c2ccc(F)c(F)c2)no1 | {
"ESOL (logS)": -4.4573132,
"LogP": 1.6301200000000002,
"Molecular Weight": 274.248,
"QED": 0.7952515355144751
} | C10H8F2N2O3S | ['[14*]c1noc(C)n1', '[8*]CS(=O)(=O)c1ccc(F)c(F)c1'] | [['[8*]CS(=O)(=O)c1ccc(F)c(F)c1', '[14*]c1noc(C)n1', ['8', '14']]] |
Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -5.079937000000001,
"LogP": 2.851440000000001,
"Molecular Weight": 229.27900000000002,
"QED": 0.8789089036708192
} | C14H15NO2 | ['[9*]n1c(C)ccc1C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)ccc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)Nc1cc(COCc2ccc(O)c(NC(C)=O)c2)ccc1O | {
"ESOL (logS)": -7.5418574,
"LogP": 2.7314000000000003,
"Molecular Weight": 344.3670000000001,
"QED": 0.6027428085550738
} | C18H20N2O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', ... |
c1ccc(-c2nnsc2Sc2ccccn2)cc1 | {
"ESOL (logS)": -5.775813000000001,
"LogP": 3.7513000000000023,
"Molecular Weight": 271.37,
"QED": 0.7269089876233906
} | C13H9N3S2 | ['[16*]c1ccccc1', '[14*]c1nnsc1[14*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[11*]S[11*]', '[14*]c1nnsc1[14*]', ['11', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']], ['[14*]c1nnsc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(N2CCN(C(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1 | {
"ESOL (logS)": -9.041421200000002,
"LogP": 2.4590000000000005,
"Molecular Weight": 451.97600000000017,
"QED": 0.64635257547273
} | C21H26ClN3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*... |
CC(C)(O)C1CCCN1C(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -4.1497356,
"LogP": 2.3254799999999998,
"Molecular Weight": 273.336,
"QED": 0.8678451561918118
} | C15H19N3O2 | ['[8*]C(C)(C)O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[8*]C(C)(C)O', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCc1ccc(C(C#N)N2CCC3(CC2)OCCO3)cc1 | {
"ESOL (logS)": -5.2426504,
"LogP": 2.6525800000000013,
"Molecular Weight": 286.3749999999999,
"QED": 0.8566944289086751
} | C17H22N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C#N', '[5*]N1CCC2(CC1)OCCO2'] | [['[4*]C([8*])C#N', '[5*]N1CCC2(CC1)OCCO2', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@@]12CCCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2 | {
"ESOL (logS)": -4.145795200000001,
"LogP": 2.758000000000001,
"Molecular Weight": 369.3960000000001,
"QED": 0.7822387054285099
} | C20H20FN3O3 | ['[16*]c1ccc2c(c1)[C@@]1(COC(N)=N1)[C@@H]1OCCC[C@@]1(C)O2', '[16*]c1cccnc1F'] | [['[16*]c1ccc2c(c1)[C@@]1(COC(N)=N1)[C@@H]1OCCC[C@@]1(C)O2', '[16*]c1cccnc1F', ['16', '16']]] |
CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCN(C)CC2)C1c1ccccc1 | {
"ESOL (logS)": -6.997520600000003,
"LogP": 3.9881000000000038,
"Molecular Weight": 465.6480000000002,
"QED": 0.6949226846026723
} | C24H27N5OS2 | ['[5*]NC1=Nc2ccccc2N=C(C)C1[15*]', '[1*]C(=O)C[4*]', '[11*]SC(=S)N1CCN(C)CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]NC1=Nc2ccccc2N=C(C)C1[15*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]SC(=S)N1CCN(C)CC1', ['4', '11']], ['[5*]NC1=Nc2ccccc2N=C(C)C1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
c1cnc2nc(Sc3ncnc4sccc34)nn2c1 | {
"ESOL (logS)": -4.003865,
"LogP": 2.2802,
"Molecular Weight": 286.345,
"QED": 0.5265401871116308
} | C11H6N6S2 | ['[14*]c1nc2ncccn2n1', '[11*]S[11*]', '[14*]c1ncnc2sccc12'] | [['[11*]S[11*]', '[14*]c1nc2ncccn2n1', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncnc2sccc12', ['11', '14']]] |
Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(O)n1 | {
"ESOL (logS)": -4.512223800000001,
"LogP": 2.684360000000001,
"Molecular Weight": 295.335,
"QED": 0.9246467397425506
} | C14H14FNO3S | ['Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(O)n1'] | [] |
c1ccc2c(c1)c1c(n2CCOCCN2CCCC2)CCCC1 | {
"ESOL (logS)": -8.307708400000001,
"LogP": 3.632500000000003,
"Molecular Weight": 312.45700000000005,
"QED": 0.7578854662223058
} | C20H28N2O | ['[9*]n1c2c(c3ccccc31)CCCC2', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2c(c3ccccc31)CCCC2', ['8', '9']]] |
COc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1 | {
"ESOL (logS)": -9.237889200000001,
"LogP": 4.1197000000000035,
"Molecular Weight": 455.56100000000015,
"QED": 0.6056399461363499
} | C22H21N3O4S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[14*]c1cccs1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[6*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', ['5', '16']], ['[6*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[14*]c1cccs1', ['13', '14']]] |
CC(=O)NC(CC(=O)c1ccccc1)c1ccc(C#N)cc1 | {
"ESOL (logS)": -6.983838000000002,
"LogP": 3.0084800000000014,
"Molecular Weight": 292.338,
"QED": 0.8611218313589974
} | C18H16N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])CC([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])CC([6*])=O', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC1(NC(=O)c2[nH]nc3c2CCCC3)Cc2ccccc2C1 | {
"ESOL (logS)": -4.5101472000000005,
"LogP": 2.575800000000001,
"Molecular Weight": 295.386,
"QED": 0.8943857979091764
} | C18H21N3O | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCCC2', ['6', '14']]] |
O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -5.695672400000001,
"LogP": 3.3184000000000022,
"Molecular Weight": 281.14199999999994,
"QED": 0.9372858487752179
} | C13H10Cl2N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
c1ccc(-c2nccc(C3CCCN3c3cnccn3)n2)nc1 | {
"ESOL (logS)": -5.2331764,
"LogP": 2.6700999999999997,
"Molecular Weight": 304.35699999999997,
"QED": 0.7408156637364797
} | C17H16N6 | ['[14*]c1ccccn1', '[14*]c1ccnc([14*])n1', '[5*]N1CCCC1[13*]', '[14*]c1cnccn1'] | [['[5*]N1CCCC1[13*]', '[14*]c1cnccn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1ccnc([14*])n1', ['13', '14']], ['[14*]c1ccccn1', '[14*]c1ccnc([14*])n1', ['14', '14']]] |
COC(CNC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 | {
"ESOL (logS)": -7.3637544,
"LogP": 3.474000000000001,
"Molecular Weight": 306.312,
"QED": 0.888365013101557
} | C16H16F2N2O2 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC([4*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC(=O)N1C2C=C(CN3CCC(Nc4cnc5ccccc5n4)CC3)CC1CCC2 | {
"ESOL (logS)": -7.190039200000003,
"LogP": 3.605800000000002,
"Molecular Weight": 405.5460000000003,
"QED": 0.7877309070694012
} | C24H31N5O | ['[1*]C(C)=O', '[4*]CC1=CC2CCCC(C1)N2[5*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C(C)=O', '[4*]CC1=CC2CCCC(C1)N2[5*]', ['1', '5']], ['[4*]CC1=CC2CCCC(C1)N2[5*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1cccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c1C | {
"ESOL (logS)": -5.782076000000001,
"LogP": 1.98274,
"Molecular Weight": 343.37900000000013,
"QED": 0.8456167932329007
} | C19H21NO5 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1C2CC3OC(=O)C1C3C2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1C2CC3OC(=O)C1C3C2', ['6', '15']]] |
O=c1c(-c2ccccc2)nnc2sc(-c3cccnc3)nn12 | {
"ESOL (logS)": -4.196745599999999,
"LogP": 2.2749999999999995,
"Molecular Weight": 307.33799999999997,
"QED": 0.5678176180190416
} | C15H9N5OS | ['[14*]c1nn2c(=O)c([14*])nnc2s1', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[14*]c1nn2c(=O)c([14*])nnc2s1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nn2c(=O)c([14*])nnc2s1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1cc(C)cc(OCC(=O)NCCCN2CCOCC2)c1 | {
"ESOL (logS)": -7.5477834,
"LogP": 1.5207399999999998,
"Molecular Weight": 306.40600000000006,
"QED": 0.776156024961217
} | C17H26N2O3 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
CCCn1nc(C(=O)NCc2cnn(-c3ccccc3)c2)ccc1=O | {
"ESOL (logS)": -7.0242446,
"LogP": 1.7690000000000001,
"Molecular Weight": 337.38300000000004,
"QED": 0.743085135749795
} | C18H19N5O2 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)S(=O)(=O)c1ccccc1NC(=O)N(C)Cc1cccn1C | {
"ESOL (logS)": -7.185420200000002,
"LogP": 2.871100000000001,
"Molecular Weight": 349.45600000000013,
"QED": 0.9020829095765643
} | C17H23N3O3S | ['[16*]c1ccccc1S(=O)(=O)C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']]] |
Cc1ccc2nc(C(=O)NCc3ccccc3C)cn2c1 | {
"ESOL (logS)": -5.343044800000001,
"LogP": 2.881140000000001,
"Molecular Weight": 279.343,
"QED": 0.8010171681641145
} | C17H17N3O | ['[14*]c1cn2cc(C)ccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc(C)ccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1ccc2[nH]cc(C(c3ccc(O)c(OC)c3)c3c[nH]c4ccc(OC)cc34)c2c1 | {
"ESOL (logS)": -9.977929600000003,
"LogP": 5.560800000000004,
"Molecular Weight": 428.48800000000017,
"QED": 0.33076385429525
} | C26H24N2O4 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[8*]C([8*])[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]... |
CCOC(=O)N1CCN(C(=O)c2cc(C)c(C)s2)CC1 | {
"ESOL (logS)": -4.3295516,
"LogP": 2.2792400000000006,
"Molecular Weight": 296.39200000000005,
"QED": 0.8410294297009604
} | C14H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1', ['6', '14']]] |
COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC | {
"ESOL (logS)": -11.342241200000004,
"LogP": 4.793500000000004,
"Molecular Weight": 607.1510000000003,
"QED": 0.4023762477817457
} | C33H39ClN4O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*][C@H]1C[C@H]([15*])[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1C[C@H]([15*])[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN... |
Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | {
"ESOL (logS)": -2.8386206000000005,
"LogP": 1.3371,
"Molecular Weight": 292.29800000000006,
"QED": 0.5316550473962951
} | C16H12N4O2 | ['[9*]n1nc2c(=O)n(C)c3ccccc3n2c1=O', '[16*]c1ccccc1'] | [['[9*]n1nc2c(=O)n(C)c3ccccc3n2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C(=O)Nc2ccccc2F)cc1OC1CCCC1 | {
"ESOL (logS)": -8.095140200000003,
"LogP": 4.408000000000003,
"Molecular Weight": 329.3710000000002,
"QED": 0.8837974684060499
} | C19H20FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCc1ccc(C2COCCN2Cc2ccc(OC(C)C#N)cc2)o1 | {
"ESOL (logS)": -8.395642000000002,
"LogP": 3.706380000000003,
"Molecular Weight": 340.423,
"QED": 0.8022150645841463
} | C20H24N2O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C#N'] | [['[3*]O[3*]', '[4*]C(C)C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccc([14*])o1', ['13', '14']]] |
COCCN(CC(=O)N1Cc2ccccc2C1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -6.8691282000000005,
"LogP": 2.4123,
"Molecular Weight": 334.4160000000001,
"QED": 0.8296081327345184
} | C18H26N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N1Cc2ccccc2C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', ... |
O=[N+]([O-])c1cccc(C2C3CC=CC3c3cc([N+](=O)[O-])cc4c3N2CC2CC=CC42)c1 | {
"ESOL (logS)": -7.7060828000000035,
"LogP": 5.397300000000005,
"Molecular Weight": 415.4490000000002,
"QED": 0.38045848735030857
} | C24H21N3O4 | ['[16*]c1cccc([N+](=O)[O-])c1', '[13*]C1C2CC=CC2c2cc([N+](=O)[O-])cc3c2N1CC1CC=CC31'] | [['[13*]C1C2CC=CC2c2cc([N+](=O)[O-])cc3c2N1CC1CC=CC31', '[16*]c1cccc([N+](=O)[O-])c1', ['13', '16']]] |
CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5 | {
"ESOL (logS)": -10.525329400000002,
"LogP": 4.604300000000004,
"Molecular Weight": 677.842,
"QED": 0.2403028355124865
} | C41H47N3O6 | ['[4*]CCCCC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2[5*])[C@H]4O5', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]CCCCC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2[5*])[C@H]4O5', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2[5*])[C@H]4O5', ['4', '5']], ['[4*]C[8*]', '[15*]C1C... |
CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1CC | {
"ESOL (logS)": -5.4390482,
"LogP": 0.8576999999999997,
"Molecular Weight": 304.30600000000004,
"QED": 0.635450376025238
} | C14H16N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(NN2C(=O)C=C(C)C2=O)ncc1[16*]', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(NN2C(=O)C=C(C)C2=O)ncc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nc(NN2C(=O)C=C(C)C2=O)ncc1[16*]', ['8', '14']]] |
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O | {
"ESOL (logS)": -20.746226999999998,
"LogP": -3.2239000000000013,
"Molecular Weight": 851.82,
"QED": 0.040784756261891174
} | C36H49N7O17 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C(=O)O)C(=O)O', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C(N)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1... |
N.N.O=P(O)(O)OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -6.604815599999999,
"LogP": 0.9732999999999996,
"Molecular Weight": 446.39300000000003,
"QED": 0.3101394838700253
} | C18H27N2O9P | ['N', 'N', '[3*]OP(=O)(O)O', '[4*]C[8*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['8', '13']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1 | {
"ESOL (logS)": -11.584367200000003,
"LogP": 6.039020000000004,
"Molecular Weight": 540.9330000000001,
"QED": 0.246620055585465
} | C26H20ClF3N6O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CCl', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C... |
CCCC1CN(C(=O)c2cccc(NC(N)=O)c2)CCO1 | {
"ESOL (logS)": -5.4219052,
"LogP": 1.8183,
"Molecular Weight": 291.3510000000001,
"QED": 0.8870170966703316
} | C15H21N3O3 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1[se]c2cc(O)ccc2c1-c1ccc(O)cc1 | {
"ESOL (logS)": -11.471352600000005,
"LogP": 5.492500000000007,
"Molecular Weight": 556.9480000000001,
"QED": 0.2326076624211843
} | C28H28ClNO4Se | ['Cl', '[6*]C(=O)c1[se]c2cc(O)ccc2c1[16*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[6*]C(=O)c1[se]c2cc(O)ccc2c1[16*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)c1[se]c2cc(O)ccc2c1[16*]', '[16*]c1ccc(O)cc1', ['16', '16']]] |
COc1ccc(C2C3C(=O)N(N(C)c4ncc(C(F)(F)F)cc4Cl)C(=O)C3ON2C)cc1 | {
"ESOL (logS)": -7.201042000000002,
"LogP": 3.0855000000000015,
"Molecular Weight": 470.8350000000001,
"QED": 0.63558627961565
} | C20H18ClF3N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1C2C(=O)N(N(C)c3ncc([16*])cc3Cl)C(=O)C2ON1C', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[13*]C1C2C(=O)N(N(C)c3ncc([16*])cc3Cl)C(=O)C2ON1C', ['8', '16']], ['[13*]C1C2C(=O)N(N(C)c3ncc([16*])cc3Cl)C(=O)C2ON1C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1 | {
"ESOL (logS)": -7.0986090000000015,
"LogP": 4.2296400000000025,
"Molecular Weight": 327.40900000000005,
"QED": 0.7783984121574506
} | C17H17N3O2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCOCC1 | {
"ESOL (logS)": -5.2816480000000015,
"LogP": 1.3521799999999997,
"Molecular Weight": 337.3830000000002,
"QED": 0.9054952665736581
} | C18H19N5O2 | ['[1*]C(=O)C([8*])C#N', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2nc1[14*]', ['8', '14']]] |
c1ccc(CCN2CCC(N(c3nc4ccccc4[nH]3)C3CC3)CC2)cc1 | {
"ESOL (logS)": -8.921575000000002,
"LogP": 4.238800000000003,
"Molecular Weight": 360.5050000000002,
"QED": 0.714066333932992
} | C23H28N4 | ['[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[5*]N([5*])[5*]', '[14*]c1nc2ccccc2[nH]1', '[15*]C1CC1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C(=O)NCC(C)C)c([N+](=O)[O-])cc1OC | {
"ESOL (logS)": -6.8928492,
"LogP": 1.9977999999999998,
"Molecular Weight": 282.29600000000005,
"QED": 0.6361873564867939
} | C13H18N2O5 | ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*]', ['6', '16']]] |
Cc1ccc(Nc2ncnc3c2cnn3C)cc1Cl | {
"ESOL (logS)": -4.554401,
"LogP": 3.068720000000001,
"Molecular Weight": 273.727,
"QED": 0.7795647702034315
} | C13H12ClN5 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[14*]c1ncnc2c1cnn2C'] | [['[5*]N[5*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']]] |
CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.5997468,
"LogP": 1.4841000000000004,
"Molecular Weight": 343.349,
"QED": 0.9011268560088346
} | C16H20F3N3O2 | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)C(C)CN(C)C(=O)c1cc(C)oc1C | {
"ESOL (logS)": -5.226297799999999,
"LogP": 1.7775399999999997,
"Molecular Weight": 253.29799999999997,
"QED": 0.7673161968060891
} | C13H19NO4 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
Cc1cccc(C)c1NC(=O)CCCOc1ccc(F)cc1F | {
"ESOL (logS)": -8.8209604,
"LogP": 4.379340000000004,
"Molecular Weight": 319.351,
"QED": 0.802519713709615
} | C18H19F2NO2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
O=C(Nc1ccc(N2CCNC2=O)cc1)c1cc(C2CC2)on1 | {
"ESOL (logS)": -5.8107968,
"LogP": 2.3339,
"Molecular Weight": 312.3290000000001,
"QED": 0.9067708426906665
} | C16H16N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)c1cnn2c1NCN(Cc1ccc(C)cc1)C2 | {
"ESOL (logS)": -4.5203936,
"LogP": 1.8208199999999997,
"Molecular Weight": 286.33500000000004,
"QED": 0.8722043261438458
} | C15H18N4O2 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CNc2c([16*])cnn2C1', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CNc2c([16*])cnn2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CNc2c([16*])cnn2C1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCOC(=O)CCC1NCCc2c1cc(F)c(F)c2F | {
"ESOL (logS)": -5.9765622,
"LogP": 2.6340000000000012,
"Molecular Weight": 287.28099999999995,
"QED": 0.6831753926320329
} | C14H16F3NO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC1NCCc2c1cc(F)c(F)c2F'] | [['[1*]C(=O)CCC1NCCc2c1cc(F)c(F)c2F', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
Cc1nn(C)c2nc(N3CCCC(CCC(N)=O)C3)sc12 | {
"ESOL (logS)": -5.3906982,
"LogP": 1.82012,
"Molecular Weight": 307.423,
"QED": 0.9344256136208677
} | C14H21N5OS | ['[14*]c1nc2c(s1)c(C)nn2C', '[5*]N1CCCC([15*])C1', '[8*]CCC(N)=O'] | [['[5*]N1CCCC([15*])C1', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[8*]CCC(N)=O', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
NC1CCCc2ncccc21 | {
"ESOL (logS)": -1.4540468,
"LogP": 1.4177000000000002,
"Molecular Weight": 148.209,
"QED": 0.6039329075915306
} | C9H12N2 | ['NC1CCCc2ncccc21'] | [] |
CC1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 | {
"ESOL (logS)": -4.926267800000001,
"LogP": 1.8090000000000002,
"Molecular Weight": 310.4190000000001,
"QED": 0.8553144854793077
} | C15H22N2O3S | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
N#Cc1ccccc1OCCCn1c(=O)[nH]c2ccccc21 | {
"ESOL (logS)": -6.710960600000001,
"LogP": 2.6703800000000006,
"Molecular Weight": 293.32599999999996,
"QED": 0.7351177515201708
} | C17H15N3O2 | ['[16*]c1ccccc1C#N', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1c(=O)[nH]c2ccccc21', ['8', '9']]] |
COc1ccccc1N1CCN(C(C)CCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1 | {
"ESOL (logS)": -9.198332800000003,
"LogP": 3.7054000000000027,
"Molecular Weight": 480.6340000000002,
"QED": 0.6284864615792735
} | C26H32N4O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C(C)CC[8*]', '[10*]N1C(=O)C2Sc3ccccc3C2N(C)C1=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C(C)CC[8*]', '[10*]N1C(=O)C2Sc3ccccc3C2N(C)C1=O', ['8', '10']]] |
O=c1cc(/N=N\c2ccc(Br)cc2)[nH]c(=S)[nH]1 | {
"ESOL (logS)": -5.127762500000001,
"LogP": 3.6103900000000007,
"Molecular Weight": 311.16400000000004,
"QED": 0.6565750429011578
} | C10H7BrN4OS | ['O=c1cc(/N=N\\c2ccc(Br)cc2)[nH]c(=S)[nH]1'] | [] |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1 | {
"ESOL (logS)": -8.528821200000003,
"LogP": 3.403200000000002,
"Molecular Weight": 554.6460000000002,
"QED": 0.36157753553163946
} | C27H26N2O7S2 | ['[5*]N(C)C', '[7*]=C(c1ccc([16*])cc1)c1c(O)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)ccc12', '[7*]=C1C=CC(=[N+](C)C)C=C1'] | [['[5*]N(C)C', '[7*]=C(c1ccc([16*])cc1)c1c(O)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)ccc12', ['5', '16']], ['[7*]=C(c1ccc([16*])cc1)c1c(O)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)ccc12', '[7*]=C1C=CC(=[N+](C)C)C=C1', ['7', '7']]] |
Cc1oc(S(N)(=O)=O)cc1C(=O)NCCc1cc(F)cc(F)c1 | {
"ESOL (logS)": -6.2151574,
"LogP": 1.4861199999999999,
"Molecular Weight": 344.339,
"QED": 0.857515733641533
} | C14H14F2N2O4S | ['[16*]c1cc(S(N)(=O)=O)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)oc1C', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CCCCN(CCO)C(=O)c1ccc(OC)c(Br)c1 | {
"ESOL (logS)": -8.4995254,
"LogP": 2.6923000000000012,
"Molecular Weight": 330.222,
"QED": 0.8362384381476412
} | C14H20BrNO3 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']]] |
COCC(O)CN(C)S(=O)(=O)c1cc(Cl)ccc1N | {
"ESOL (logS)": -6.0789794,
"LogP": 0.5500000000000006,
"Molecular Weight": 308.78700000000003,
"QED": 0.7486886866596366
} | C11H17ClN2O4S | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(Cl)ccc1N'] | [['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(Cl)ccc1N', ['5', '12']]] |
Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1 | {
"ESOL (logS)": -5.334876599999999,
"LogP": 2.6902,
"Molecular Weight": 329.36300000000006,
"QED": 0.602533025033452
} | C19H15N5O | ['[14*]c1nc(N)nc2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)nc2ccccc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CC(C)Oc1ccc(-c2cccc(F)c2C(N)=O)cc1 | {
"ESOL (logS)": -6.4251474,
"LogP": 3.378800000000001,
"Molecular Weight": 273.30699999999996,
"QED": 0.9280229465460468
} | C16H16FNO2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1[16*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1[16*]', ['16', '16']]] |
CC(C)CC(=O)c1c(Nc2cccc(Cl)c2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O | {
"ESOL (logS)": -10.736495800000002,
"LogP": 6.368900000000003,
"Molecular Weight": 468.72400000000016,
"QED": 0.24833892597934
} | C20H16Cl3N3O4 | ['[6*]C(=O)CC(C)C', '[14*]c1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c(=O)c1[16*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl'] | [['[5*]N[5*]', '[14*]c1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c(=O)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[6*]C(=O)CC(C)C', '[14*]c1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c(=O)c1[16*]', ['6', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.