smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -9.359573200000002,
"LogP": 3.977800000000003,
"Molecular Weight": 468.31600000000014,
"QED": 0.5115910552645138
} | C24H17Cl2N2O4- | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccc(C... |
COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\Oc2cc(F)cc(F)c2)CN(CC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O | {
"ESOL (logS)": -11.813412600000003,
"LogP": 3.652300000000001,
"Molecular Weight": 602.9780000000003,
"QED": 0.2141393223401253
} | C28H25ClF2N4O7 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[8*]C[8*]', '[3*]O/N=C1/CN([10*])C(=O)[C@H]([15*])CN1', '[16*]c1cc(F)cc(F)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O/N=C1/CN([10*])C(=O)[C@H]([15*])CN1', '[16*]c1cc(F)cc(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[3*]O/N=C1... |
CC(=O)N1CCC(Nc2ccc(C)cc2)CC1 | {
"ESOL (logS)": -4.085654000000001,
"LogP": 2.4178200000000007,
"Molecular Weight": 232.327,
"QED": 0.8489732479861768
} | C14H20N2O | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C(Nc1ccccc1OCC1CC1)c1ncn(-c2ccccc2)n1 | {
"ESOL (logS)": -8.041441800000001,
"LogP": 3.3084000000000016,
"Molecular Weight": 334.37899999999996,
"QED": 0.7507461819713602
} | C19H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1',... |
CCCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc21 | {
"ESOL (logS)": -9.607916300000003,
"LogP": 4.222590000000004,
"Molecular Weight": 515.4330000000002,
"QED": 0.3072249583562481
} | C23H23BrN4O3S | ['[8*]CCCCC', '[9*]n1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc21'] | [['[8*]CCCCC', '[9*]n1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc21', ['8', '9']]] |
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2sccc2N(C)C31 | {
"ESOL (logS)": -4.486891000000002,
"LogP": 3.384900000000002,
"Molecular Weight": 339.42,
"QED": 0.7392577279182337
} | C18H17N3O2S | ['[3*]OC', '[16*]c1ccc2[nH]c3c(c2c1)CCN1C(=O)c2sccc2N(C)C31'] | [['[3*]OC', '[16*]c1ccc2[nH]c3c(c2c1)CCN1C(=O)c2sccc2N(C)C31', ['3', '16']]] |
CO[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@H]1N | {
"ESOL (logS)": -10.213148200000003,
"LogP": 5.040500000000004,
"Molecular Weight": 540.5860000000002,
"QED": 0.40416651764750705
} | C29H31F3N4O3 | ['[3*]OC', '[15*][C@H]1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', '[16*]c1cc(F)c([16*])c(F)c1', '[15*]C1(O)CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@H]1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', ['6', '14']], ['[14*]c1ccc(F)c([14*])n1', '[16*]c1cc(F)c([16*])c(F)c1', ['14', '16']], ['[15*][C@H]1C[C@@H... |
Cc1cc(NC(=O)C(NC(N)=O)C(C)C)ccc1Br | {
"ESOL (logS)": -6.0099216,
"LogP": 2.3889200000000006,
"Molecular Weight": 328.21,
"QED": 0.7927799453792813
} | C13H18BrN3O2 | ['[16*]c1ccc(Br)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']]] |
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCF)cc2c(=O)cc(N3CCOCC3)oc12 | {
"ESOL (logS)": -9.821421400000002,
"LogP": 3.7802000000000024,
"Molecular Weight": 475.4670000000003,
"QED": 0.5413321926776911
} | C24H24F3N3O4 | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', '[14*]c1cc(=O)c2cc([16*])cc([16*])c2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCF', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCF', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)c2cc([16*])cc([16*])c2o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc([16*])cc([16*])c2o1', ['6', '16']]... |
CCOC(=O)c1ccc(N2CCCC(c3ccncn3)C2)nc1 | {
"ESOL (logS)": -5.873061600000001,
"LogP": 2.4323000000000006,
"Molecular Weight": 312.373,
"QED": 0.8077571894128155
} | C17H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC([15*])C1', '[14*]c1ccncn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCCC([15*])C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[14*]c1ccncn1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1cccc(NC(=O)c2sccc2C)n1 | {
"ESOL (logS)": -4.394020800000002,
"LogP": 3.012240000000001,
"Molecular Weight": 232.30800000000002,
"QED": 0.8644002263262006
} | C12H12N2OS | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']]] |
COc1coc(C(=O)NCCCc2ccccc2)cc1=O | {
"ESOL (logS)": -6.998283,
"LogP": 2.011,
"Molecular Weight": 287.315,
"QED": 0.8251873437981332
} | C16H17NO4 | ['[3*]OC', '[14*]c1cc(=O)c([16*])co1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1sc2nc(-c3ccco3)[nH]c(=O)c2c1C | {
"ESOL (logS)": -4.131820600000001,
"LogP": 2.33962,
"Molecular Weight": 290.30000000000007,
"QED": 0.7320955775758891
} | C13H10N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2sc([14*])c(C)c2c(=O)[nH]1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nc2sc([14*])c(C)c2c(=O)[nH]1', ['6', '14']], ['[14*]c1nc2sc([14*])c(C)c2c(=O)[nH]1', '[14*]c1ccco1', ['14', '14']]] |
Cc1ncc(CN2C3CCCC2CC(=O)C3)s1 | {
"ESOL (logS)": -4.206913,
"LogP": 2.5375200000000007,
"Molecular Weight": 250.36699999999996,
"QED": 0.8084414454632656
} | C13H18N2OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N1C2CCCC1CC(=O)C2'] | [['[4*]C[8*]', '[5*]N1C2CCCC1CC(=O)C2', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CCOC1CC(N(C)C(=O)c2cnn(-c3ccncc3)c2C)C1(C)C | {
"ESOL (logS)": -7.129478200000002,
"LogP": 2.851320000000001,
"Molecular Weight": 342.44300000000015,
"QED": 0.8382025022228891
} | C19H26N4O2 | ['[4*]CC', '[3*]O[3*]', '[15*]C1CC([15*])C1(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC([15*])C1(C)C', ['3', '15']], ['[5*]N([5*])C', '[15*]C1CC([15*])C1(C)C', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
NC(=O)c1ccc(-n2c3c(c4ccccc42)C(=O)CCC3)cc1N | {
"ESOL (logS)": -4.6873348,
"LogP": 2.8306000000000004,
"Molecular Weight": 319.3640000000001,
"QED": 0.711507149666407
} | C19H17N3O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c(N)c1', '[9*]n1c2c(c3ccccc31)C(=O)CCC2'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[9*]n1c2c(c3ccccc31)C(=O)CCC2', '[16*]c1ccc([16*])c(N)c1', ['9', '16']]] |
O=C(Nc1ccccc1Br)N1CCN(CCn2cnc3cccnc32)CC1 | {
"ESOL (logS)": -6.983201400000002,
"LogP": 3.0435000000000016,
"Molecular Weight": 429.3220000000002,
"QED": 0.6926908187255427
} | C19H21BrN6O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Br', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[9*]n1cnc2cccnc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnc2cccnc21', ['8', '9']]] |
C[n+]1c(-c2ccc(C(=N)N)cc2)cn2ccccc21.Cl.[Cl-] | {
"ESOL (logS)": -2.5186294999999994,
"LogP": -0.8593300000000001,
"Molecular Weight": 323.227,
"QED": 0.35995084010332534
} | C15H16Cl2N4 | ['[14*]c1cn2ccccc2[n+]1C', '[16*]c1ccc(C(=N)N)cc1', 'Cl', '[Cl-]'] | [['[14*]c1cn2ccccc2[n+]1C', '[16*]c1ccc(C(=N)N)cc1', ['14', '16']]] |
CO[C@H]1O[C@@H](OC)C2=C1CC[C@H]1[C@@]2(C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]21C | {
"ESOL (logS)": -6.827083800000003,
"LogP": 4.365600000000003,
"Molecular Weight": 378.5090000000002,
"QED": 0.7391002561814075
} | C22H34O5 | ['[3*]OC', '[13*][C@@H]1O[C@H]([13*])C2=C1[C@]1(C)CC[C@@H]3[C@](C)(CCC[C@@]3([15*])C)[C@H]1CC2', '[3*]OC', '[6*]C(=O)O'] | [['[3*]OC', '[13*][C@@H]1O[C@H]([13*])C2=C1[C@]1(C)CC[C@@H]3[C@](C)(CCC[C@@]3([15*])C)[C@H]1CC2', ['3', '13']], ['[3*]OC', '[13*][C@@H]1O[C@H]([13*])C2=C1[C@]1(C)CC[C@@H]3[C@](C)(CCC[C@@]3([15*])C)[C@H]1CC2', ['3', '13']], ['[6*]C(=O)O', '[13*][C@@H]1O[C@H]([13*])C2=C1[C@]1(C)CC[C@@H]3[C@](C)(CCC[C@@]3([15*])C)[C@H]1CC... |
CCOc1cc(C[NH+]2CCC[C@@H](n3cccn3)C2)cc(Cl)c1OC | {
"ESOL (logS)": -7.614588,
"LogP": 2.3637999999999995,
"Molecular Weight": 350.8700000000001,
"QED": 0.8691568963349258
} | C18H25ClN3O2+ | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[4*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', '[9*]n1cccn1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['8', '16']], ['[9*]n1cccn1', '[5*][NH+]1CCC[C@@H](... |
Cc1nc(CCCNc2nc(N(C)C)cc(C(F)(F)F)n2)n[nH]1 | {
"ESOL (logS)": -7.0743966,
"LogP": 2.03262,
"Molecular Weight": 329.33,
"QED": 0.7892917765050002
} | C13H18F3N7 | ['[14*]c1n[nH]c(C)n1', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N(C)C', '[8*]C(F)(F)F'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[4*]CCC[8*]', '[14*]c1n[nH]c(C)n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']]] |
O=C(Nc1ccccc1Cl)c1ccc(-n2ccnc2)nn1 | {
"ESOL (logS)": -5.1401102,
"LogP": 2.5679999999999996,
"Molecular Weight": 299.721,
"QED": 0.8064904650089518
} | C14H10ClN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[14*]c1ccc([14*])nn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[9*]n1ccnc1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
CC(O)c1c(F)cccc1N(C)Cc1ccccc1 | {
"ESOL (logS)": -6.4245108,
"LogP": 3.5154000000000023,
"Molecular Weight": 259.32399999999996,
"QED": 0.9078093820954962
} | C16H18FNO | ['[8*]C(C)O', '[16*]c1cccc(F)c1[16*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cccc(F)c1[16*]', ['5', '16']], ['[8*]C(C)O', '[16*]c1cccc(F)c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NCCN2CCOCC2C)cc1Cl | {
"ESOL (logS)": -6.3115632,
"LogP": 1.64742,
"Molecular Weight": 332.85299999999995,
"QED": 0.890383238200113
} | C14H21ClN2O3S | ['[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1C'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', ['5', '12']]] |
C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C | {
"ESOL (logS)": -4.773537400000003,
"LogP": 3.915600000000003,
"Molecular Weight": 310.4370000000001,
"QED": 0.7968347529245803
} | C21H26O2 | ['[16*]c1ccc2c(c1)CC[C@@H]1[C@H]3CC[C@@](O)(C#C)[C@@]3(C)CC[C@@H]21', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1)CC[C@@H]1[C@H]3CC[C@@](O)(C#C)[C@@]3(C)CC[C@@H]21', ['3', '16']]] |
COc1cc2c(cc1OC)C(CC(=O)Nc1ccc(Cl)cc1)CC2 | {
"ESOL (logS)": -8.202075200000003,
"LogP": 4.415800000000003,
"Molecular Weight": 345.82600000000014,
"QED": 0.8723889010684251
} | C19H20ClNO3 | ['[3*]OC', '[1*]C(=O)CC1CCc2cc([16*])c([16*])cc21', '[3*]OC', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC1CCc2cc([16*])c([16*])cc21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC1CCc2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]OC', '[1*]C(=O)CC1CCc2cc([16*])c([16*])cc21', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CC(C)(C)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1 | {
"ESOL (logS)": -5.834593800000004,
"LogP": 4.595400000000004,
"Molecular Weight": 303.789,
"QED": 0.8518251751527425
} | C17H18ClNO2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC(C)(C)N1.Cl | {
"ESOL (logS)": -7.094510600000002,
"LogP": 2.821700000000001,
"Molecular Weight": 480.45800000000025,
"QED": 0.692332616457193
} | C20H31Cl2N3O4S | ['[15*]C1CC(C)(C)NC(C)(C)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCOCC1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC(C)(C)NC(C)(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
O=C(Cc1csc(NC(=O)COc2ccccc2)n1)NO | {
"ESOL (logS)": -6.352807199999999,
"LogP": 1.2084999999999997,
"Molecular Weight": 307.33099999999996,
"QED": 0.5499186267825342
} | C13H13N3O4S | ['[8*]CC(=O)NO', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC(=O)NO', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1cn(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)cc(C)c1=O | {
"ESOL (logS)": -8.307221800000004,
"LogP": 4.061340000000003,
"Molecular Weight": 409.44800000000015,
"QED": 0.8103609445563089
} | C22H26F3NO3 | ['[9*]n1cc(C)c(=O)c(C)c1', '[8*]CC(O)(CC([8*])(C)C)C(F)(F)F', '[16*]c1cccc2c1OCC2'] | [['[8*]CC(O)(CC([8*])(C)C)C(F)(F)F', '[9*]n1cc(C)c(=O)c(C)c1', ['8', '9']], ['[8*]CC(O)(CC([8*])(C)C)C(F)(F)F', '[16*]c1cccc2c1OCC2', ['8', '16']]] |
Cc1nc2sc(C(c3ccccc3F)N3CCOCC3)c(O)n2n1 | {
"ESOL (logS)": -5.182376200000001,
"LogP": 2.3655200000000005,
"Molecular Weight": 348.40300000000013,
"QED": 0.7872750482497337
} | C16H17FN4O2S | ['[14*]c1sc2nc(C)nn2c1O', '[4*]C([8*])[8*]', '[16*]c1ccccc1F', '[5*]N1CCOCC1'] | [['[4*]C([8*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1sc2nc(C)nn2c1O', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1F | {
"ESOL (logS)": -10.965567600000004,
"LogP": 4.495700000000004,
"Molecular Weight": 478.59300000000025,
"QED": 0.38878408494259464
} | C26H27FN4O2S | ['[4*]CC(O)C[4*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2scc([16*])c12', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1', ['16', '16']]] |
CCCc1cc(OC)c2c(c1)OCO2 | {
"ESOL (logS)": -4.563357999999999,
"LogP": 2.3764000000000003,
"Molecular Weight": 194.22999999999996,
"QED": 0.7389490506704266
} | C11H14O3 | ['[8*]CCC', '[16*]c1cc([16*])c2c(c1)OCO2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCO2', ['3', '16']], ['[8*]CCC', '[16*]c1cc([16*])c2c(c1)OCO2', ['8', '16']]] |
Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccc5ccccc5c4)cc3)c12 | {
"ESOL (logS)": -8.824876800000002,
"LogP": 6.191500000000004,
"Molecular Weight": 406.4890000000001,
"QED": 0.3863082024264903
} | C26H22N4O | ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1ccccc1)N1CCc2c(c3cc(S(=O)(=O)O)ccc3n2C(=O)c2ccc(-c3ccccc3)cc2)C1 | {
"ESOL (logS)": -9.159435800000004,
"LogP": 5.442000000000005,
"Molecular Weight": 536.6090000000002,
"QED": 0.3086119292840984
} | C31H24N2O5S | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCc2c(c3cc(S(=O)(=O)O)ccc3n2C([6*])=O)C1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(c3cc(S(=O)(=O)O)ccc3n2C([6*])=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]N1CCc2c(c3cc(S(=O)(=O)O)ccc3n2C([6*])=O)C1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
NC(=O)c1cc2c([nH]c1=O)CC(c1ccco1)CC2=O | {
"ESOL (logS)": -3.2290969999999994,
"LogP": 0.9794999999999999,
"Molecular Weight": 272.26,
"QED": 0.8492668302423545
} | C14H12N2O4 | ['[6*]C(N)=O', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', '[14*]c1ccco1'] | [['[6*]C(N)=O', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', ['6', '16']], ['[14*]c1ccco1', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', ['14', '15']]] |
CC(Cn1nc(-c2ccco2)ccc1=O)C(=O)Nc1cccnc1 | {
"ESOL (logS)": -6.457961000000001,
"LogP": 2.1731,
"Molecular Weight": 324.34000000000003,
"QED": 0.7765991029825909
} | C17H16N4O3 | ['[1*]C(=O)C(C)C[8*]', '[9*]n1nc([14*])ccc1=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C(C)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1ccco1', ['14', '14']]] |
CNC1=N[C@H]2[C@H](C[C@H](CF)[C@@H](O)[C@@H]2O)O1 | {
"ESOL (logS)": -0.8004655999999993,
"LogP": -0.9596000000000009,
"Molecular Weight": 218.22799999999998,
"QED": 0.5297580010261375
} | C9H15FN2O3 | ['[15*][C@H]1C[C@@H]2OC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O', '[8*]CF'] | [['[8*]CF', '[15*][C@H]1C[C@@H]2OC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O', ['8', '15']]] |
CN1C(=O)c2ccccc2N[C@@H]1c1cnc(C2CCC2)s1 | {
"ESOL (logS)": -5.1186208,
"LogP": 3.606900000000002,
"Molecular Weight": 299.399,
"QED": 0.9211378194487494
} | C16H17N3OS | ['[13*][C@H]1Nc2ccccc2C(=O)N1C', '[14*]c1cnc([14*])s1', '[15*]C1CCC1'] | [['[13*][C@H]1Nc2ccccc2C(=O)N1C', '[14*]c1cnc([14*])s1', ['13', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CCC1', ['14', '15']]] |
COC(CNC(=O)C1CCC1)c1ccc(C)s1 | {
"ESOL (logS)": -6.522877000000001,
"LogP": 2.6603200000000005,
"Molecular Weight": 253.36699999999996,
"QED": 0.8758123903965525
} | C13H19NO2S | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]CC([4*])[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CCc1cccc2c(C(=O)N3CCC(Nc4cccnn4)CC3)c[nH]c12 | {
"ESOL (logS)": -6.609825600000002,
"LogP": 3.237000000000002,
"Molecular Weight": 349.4380000000001,
"QED": 0.7582664914546937
} | C20H23N5O | ['[8*]CC', '[16*]c1c[nH]c2c([16*])cccc12', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccnn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2c([16*])cccc12', ['6', '16']], ['[8*]CC', '[16*]c1c[nH]c2c([16*])cccc12', ['8', '16']]] |
CC(CN(C)c1ccccc1)NC(=O)c1cc(Br)c[nH]1 | {
"ESOL (logS)": -7.270741599999999,
"LogP": 3.0319000000000003,
"Molecular Weight": 336.23299999999995,
"QED": 0.8817440720182146
} | C15H18BrN3O | ['[4*]CC([4*])C', '[5*]N([5*])C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', ['6', '14']]] |
CC1=C(c2nc(-c3cccs3)cs2)C(c2cccc(O)c2)NC(=O)N1 | {
"ESOL (logS)": -6.570969200000001,
"LogP": 4.362300000000003,
"Molecular Weight": 369.47100000000006,
"QED": 0.6419854542062619
} | C18H15N3O2S2 | ['[13*]C1NC(=O)NC(C)=C1c1nc([14*])cs1', '[14*]c1cccs1', '[16*]c1cccc(O)c1'] | [['[13*]C1NC(=O)NC(C)=C1c1nc([14*])cs1', '[16*]c1cccc(O)c1', ['13', '16']], ['[13*]C1NC(=O)NC(C)=C1c1nc([14*])cs1', '[14*]c1cccs1', ['14', '14']]] |
O=C(CCc1ccco1)Nc1ccc(C(=O)NCC(F)(F)F)cc1 | {
"ESOL (logS)": -8.0399562,
"LogP": 3.1430000000000016,
"Molecular Weight": 340.301,
"QED": 0.8485504443592724
} | C16H15F3N2O3 | ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
N=c1c2c3c(sc2ncn1N)CCC3 | {
"ESOL (logS)": -1.1481539,
"LogP": 0.7797700000000002,
"Molecular Weight": 206.27399999999997,
"QED": 0.6253768344925669
} | C9H10N4S | ['N=c1c2c3c(sc2ncn1N)CCC3'] | [] |
COC(=O)Nc1nc2cc([Se]c3c(C)[nH]c4ccc(Cl)cc34)ccc2[nH]1 | {
"ESOL (logS)": -6.1420650000000006,
"LogP": 2.8393200000000007,
"Molecular Weight": 433.75700000000006,
"QED": 0.4344964232616344
} | C18H15ClN4O2Se | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([Se]c3c(C)[nH]c4ccc(Cl)cc34)ccc2[nH]1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([Se]c3c(C)[nH]c4ccc(Cl)cc34)ccc2[nH]1', ['5', '14']]] |
Fc1ccc(N(CCNCCc2ccccc2)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -10.856229600000002,
"LogP": 4.9352000000000045,
"Molecular Weight": 352.42800000000005,
"QED": 0.5780791855773963
} | C22H22F2N2 | ['[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1cc(F)ccc1C(N)C(=O)NCC1CCCO1 | {
"ESOL (logS)": -4.4381118,
"LogP": 0.7028999999999999,
"Molecular Weight": 267.3039999999999,
"QED": 0.70047189331167
} | C13H18FN3O2 | ['[16*]c1ccc(F)cc1N', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc(F)cc1N', ['8', '16']]] |
CC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2 | {
"ESOL (logS)": -4.531180000000001,
"LogP": 2.447800000000001,
"Molecular Weight": 322.4300000000001,
"QED": 0.8509745733252415
} | C16H22N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCCC2', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCCC2', ['6', '16']]] |
CC(C)(C)c1nnc(CNc2cccc(Cl)c2F)o1 | {
"ESOL (logS)": -5.865321800000001,
"LogP": 3.7717000000000027,
"Molecular Weight": 283.73400000000004,
"QED": 0.9314082462080833
} | C13H15ClFN3O | ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1F', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(C)N=O | {
"ESOL (logS)": -3.402890200000001,
"LogP": -1.846699999999999,
"Molecular Weight": 293.27600000000007,
"QED": 0.34431722639722795
} | C10H19N3O7 | ['[4*]CC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[5*]N[5*]', '[1*]C(=O)N(C)N=O'] | [['[1*]C(=O)N(C)N=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['5', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]... |
Cc1n[nH]c(C)c1NC(=O)Cc1ccc(Br)cc1 | {
"ESOL (logS)": -5.577961,
"LogP": 2.9702400000000013,
"Molecular Weight": 308.179,
"QED": 0.9156288101645674
} | C13H14BrN3O | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CNC(=O)CCc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1 | {
"ESOL (logS)": -6.697556200000002,
"LogP": 2.464120000000001,
"Molecular Weight": 333.4130000000002,
"QED": 0.8801605781844699
} | C16H19N3O3S | ['[5*]NC', '[1*]C(=O)CC[8*]', '[14*]c1cc([16*])c(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2'] | [['[1*]C(=O)CC[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']]] |
O=C(Nc1nccs1)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -5.825735600000001,
"LogP": 2.721700000000001,
"Molecular Weight": 275.333,
"QED": 0.931447010501309
} | C13H13N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
COCCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.957227800000001,
"LogP": 1.8184,
"Molecular Weight": 440.9090000000001,
"QED": 0.710851290414633
} | C18H21ClN4O5S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC2Cc3[nH]ncc3C(C1)N2[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC2Cc3[nH]ncc3C(C1)N2[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[5*]N1CC2Cc3[nH]ncc3C(C1)N2[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
COC(=O)Cc1cccc(NC(=O)c2c(C)nn(C)c2C)c1 | {
"ESOL (logS)": -5.5353314000000005,
"LogP": 2.00474,
"Molecular Weight": 301.34600000000006,
"QED": 0.876696987722187
} | C16H19N3O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
[NH3+]CC1([C@H](O)c2cc(Br)c3c(c2)OCCO3)CCC1 | {
"ESOL (logS)": -4.820643800000001,
"LogP": 1.6659000000000004,
"Molecular Weight": 329.21400000000017,
"QED": 0.8864413648272902
} | C14H19BrNO3+ | ['[8*]C[NH3+]', '[15*]C1([15*])CCC1', '[8*]C([8*])O', '[16*]c1cc(Br)c2c(c1)OCCO2'] | [['[8*]C[NH3+]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]C([8*])O', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]C([8*])O', '[16*]c1cc(Br)c2c(c1)OCCO2', ['8', '16']]] |
C=CCNS(=O)(=O)c1cc(C(C)=O)ccc1F | {
"ESOL (logS)": -5.8115112,
"LogP": 1.4926000000000001,
"Molecular Weight": 257.286,
"QED": 0.6418239127010164
} | C11H12FNO3S | ['[4*]CC=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[6*]C(C)=O'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']]] |
COCC(=O)Nc1ccc2nc(-c3ccccc3)cc(OC)c2c1 | {
"ESOL (logS)": -7.410695800000002,
"LogP": 3.495300000000002,
"Molecular Weight": 322.3640000000001,
"QED": 0.7808785599594551
} | C19H18N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['5', '16']], ['[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CSc1nc(C)c(CCC(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)c(C)n1 | {
"ESOL (logS)": -10.374344800000003,
"LogP": 4.791340000000004,
"Molecular Weight": 440.61300000000034,
"QED": 0.49477967914492027
} | C24H32N4O2S | ['[11*]SC', '[14*]c1nc(C)c([16*])c(C)n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(C)n1', ['8', '16']], ['[11*... |
CNC(=O)C1(C)CCCN(C(=O)c2cscn2)C1 | {
"ESOL (logS)": -3.3603768,
"LogP": 1.1314,
"Molecular Weight": 267.35400000000004,
"QED": 0.873483100925556
} | C12H17N3O2S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', ['6', '15']]] |
CN1C(=O)CC(C(=O)NCCCCC(C)(C)C)C1c1cccnc1 | {
"ESOL (logS)": -7.919220000000001,
"LogP": 2.933600000000001,
"Molecular Weight": 331.46,
"QED": 0.8153319462959692
} | C19H29N3O2 | ['[13*]C1C([15*])CC(=O)N1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCC(C)(C)C', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1', ['13', '16']]] |
CC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 | {
"ESOL (logS)": -7.692852600000003,
"LogP": 3.8056000000000028,
"Molecular Weight": 487.6330000000003,
"QED": 0.517976947350049
} | C26H29N7OS | ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[5*]N1CCN(C2=NC(=O)C(=[7*])S2)CC1', '[7*]=Cc1ccccc1'] | [['[4*]C([8*])[8*]', '[5*]N1CCN(C2=NC(=O)C(=[7*])S2)CC1', ['4', '5']], ['[5*]N1CCN(C2=NC(=O)C(=[7*])S2)CC1', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(CN(CCC#N)C2CCOCC2)c1 | {
"ESOL (logS)": -7.3486812,
"LogP": 2.589880000000001,
"Molecular Weight": 274.364,
"QED": 0.7995952929380437
} | C16H22N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[15*]C1CCOCC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(C)C(=O)c1cc(NC(=O)N(C)Cc2cc(Cl)cn2C)ccn1 | {
"ESOL (logS)": -6.1755924,
"LogP": 2.4392000000000005,
"Molecular Weight": 349.822,
"QED": 0.9211825875375899
} | C16H20ClN5O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(Cl)cn1C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[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*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(Cl)cn1C'... |
CCc1c(C)nc(O)c(N(C)C)c1C(=O)c1cccc(/C=C/c2cnccn2)c1 | {
"ESOL (logS)": -8.693234800000003,
"LogP": 3.915420000000003,
"Molecular Weight": 388.47100000000006,
"QED": 0.6450529629745141
} | C23H24N4O2 | ['[8*]CC', '[16*]c1c(C)nc(O)c([16*])c1[16*]', '[5*]N(C)C', '[6*]C([6*])=O', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1cnccn1'] | [['[5*]N(C)C', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[7*]=Cc1cccc([16*])c1', ['6', '16']], ['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1cnccn1', ['7', '7']], ['[8*]CC', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['8', '16']]] |
O=C(CCc1c[nH]c2ccccc12)NCCc1[nH]nc2c1CCCC2 | {
"ESOL (logS)": -7.964540800000002,
"LogP": 3.061300000000002,
"Molecular Weight": 336.4390000000002,
"QED": 0.6471042332109919
} | C20H24N4O | ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1[nH]nc2c1CCCC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1[nH]nc2c1CCCC2', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1ccc(Cl)cc1NC(=O)c1cn(C)nc1C(F)(F)F | {
"ESOL (logS)": -5.9114374000000005,
"LogP": 3.353200000000002,
"Molecular Weight": 333.697,
"QED": 0.9367880656212638
} | C13H11ClF3N3O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CCCCN(C)C(=O)Cn1cnc2ccc(Cl)cc2c1=O | {
"ESOL (logS)": -6.6385342000000005,
"LogP": 2.3084000000000007,
"Molecular Weight": 307.78100000000006,
"QED": 0.8515017768971473
} | C15H18ClN3O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O', ['8', '9']]] |
COc1ccc(C)cc1NC(=O)C(OC(=O)c1cnccn1)c1ccccc1 | {
"ESOL (logS)": -8.256044600000001,
"LogP": 3.330420000000002,
"Molecular Weight": 377.40000000000003,
"QED": 0.6628494541606663
} | C21H19N3O4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C(=O)C([4*])[8*... |
CNC(=O)c1cc(C)ccc1NC(=O)c1cc(C)sc1C | {
"ESOL (logS)": -5.674587600000001,
"LogP": 3.285260000000002,
"Molecular Weight": 302.399,
"QED": 0.9137997230933291
} | C16H18N2O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)sc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']]] |
CN1CCCN(CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1 | {
"ESOL (logS)": -14.345424000000005,
"LogP": 7.056900000000008,
"Molecular Weight": 622.835,
"QED": 0.20268860459014432
} | C37H42N4O3S | ['[5*]N1CCCN(C)CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCCc2sccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCc2sccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])... |
COC(=O)Cn1cc(NC(=O)Nc2nncs2)cn1 | {
"ESOL (logS)": -4.237674999999999,
"LogP": 0.5515999999999995,
"Molecular Weight": 282.285,
"QED": 0.7921514403677383
} | C9H10N6O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CCc1cccc2c(CCNC(=O)Nc3nncs3)c[nH]c12 | {
"ESOL (logS)": -6.8894724,
"LogP": 2.9459999999999997,
"Molecular Weight": 315.402,
"QED": 0.6767141798620654
} | C15H17N5OS | ['[8*]CC', '[16*]c1c[nH]c2c([16*])cccc12', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[8*]CC', '[16*]c1c[nH]c2c([16*])cccc12', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2c([16*])cccc12', ['8', '16']]] |
COCc1noc(-c2ccc(N3CCC[C@H]3CO)nc2)n1 | {
"ESOL (logS)": -5.5926356,
"LogP": 1.2390999999999999,
"Molecular Weight": 290.323,
"QED": 0.8863188007928026
} | C14H18N4O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', '[5*]N1CCC[C@H]1[13*]', '[8*]CO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]CO', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CC(=O)Nc1ccc(Sc2ncccc2N)cc1 | {
"ESOL (logS)": -5.019112799999999,
"LogP": 2.7733999999999996,
"Molecular Weight": 259.334,
"QED": 0.8889978128923564
} | C13H13N3OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[14*]c1ncccc1N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncccc1N', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
C=CCN(NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.821331,
"LogP": 2.3430000000000017,
"Molecular Weight": 449.555,
"QED": 0.4453930830962501
} | C25H31N5O3 | ['[1*]C(=O)N(CC=C)NC(=O)[C@H](C)N', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)N(CC=C)NC(=O)[C@H](C)N', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]... |
Cc1cccn2c(O)c(C(=O)NCCCN3CC(C)CC(C)C3)c(=O)nc12 | {
"ESOL (logS)": -6.459289400000001,
"LogP": 1.80632,
"Molecular Weight": 372.46900000000016,
"QED": 0.7818782135861201
} | C20H28N4O3 | ['[16*]c1c(O)n2cccc(C)c2nc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CC(C)CC(C)C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)n2cccc(C)c2nc1=O', ['6', '16']]] |
CCN(C)[C@@]1(C[NH3+])CCCN(Cc2ccccc2)C1 | {
"ESOL (logS)": -5.734334200000001,
"LogP": 1.214800000000001,
"Molecular Weight": 262.42100000000005,
"QED": 0.8654509694581008
} | C16H28N3+ | ['[4*]CC', '[5*]N([5*])C', '[5*]N1CCCC([15*])([15*])C1', '[8*]C[NH3+]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC([15*])([15*])C1', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['4', '5']], ['[8*]C[NH3+]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCNC(=O)C(N)c1ccc(O)c(OCC)c1 | {
"ESOL (logS)": -7.284724199999999,
"LogP": 1.7069999999999999,
"Molecular Weight": 266.34099999999995,
"QED": 0.6558369007361569
} | C14H22N2O3 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -5.9996888,
"LogP": 2.1461,
"Molecular Weight": 404.459,
"QED": 0.5350799042727957
} | C21H21FO5S | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(F)c([16*])c1', '[8*]C[8*]', '[14*]c1cc2ccccc2s1'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[14*]c1cc2ccccc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
COc1cc2c(c(OC)c1)C1CCCCC1C(=O)C2 | {
"ESOL (logS)": -4.6908286000000015,
"LogP": 3.102800000000002,
"Molecular Weight": 260.33299999999997,
"QED": 0.8193246846940012
} | C16H20O3 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)CC(=O)C1CCCCC21', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)CC(=O)C1CCCCC21', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)CC(=O)C1CCCCC21', ['3', '16']]] |
O=C(Nc1ccccc1)OCc1cc(=O)n(-c2ccccc2)s1 | {
"ESOL (logS)": -6.725588400000001,
"LogP": 3.647700000000002,
"Molecular Weight": 326.37699999999995,
"QED": 0.7959402954080638
} | C17H14N2O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1sc([14*])cc1=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[9*]n1sc([14*])cc1=O', ['8', '14']], ['[9*]n1sc([14*])cc1=O', '[16*]c1ccccc1', ['9', '16']]] |
CCCCCc1nnc(NC(=O)c2ccc(-c3ccc(OC)cc3)cc2)s1 | {
"ESOL (logS)": -11.004487200000003,
"LogP": 5.198700000000004,
"Molecular Weight": 381.5010000000001,
"QED": 0.5448621656026909
} | C21H23N3O2S | ['[8*]CCCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(C)OP(=O)(OC(C)C)C(O)c1ccccc1F | {
"ESOL (logS)": -8.1812912,
"LogP": 3.859700000000003,
"Molecular Weight": 290.271,
"QED": 0.808206336664503
} | C13H20FO4P | ['[4*]C(C)C', '[3*]OP(=O)(O[3*])C([8*])O', '[4*]C(C)C', '[16*]c1ccccc1F'] | [['[3*]OP(=O)(O[3*])C([8*])O', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([8*])O', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([8*])O', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc2c(c1)C1(CCN(Cc3ccncc3)CC1)N(C)CC2 | {
"ESOL (logS)": -5.822017400000002,
"LogP": 3.0694000000000017,
"Molecular Weight": 337.46700000000016,
"QED": 0.8605656180464536
} | C21H27N3O | ['[3*]OC', '[5*]N1CCC2(CC1)c1cc([16*])ccc1CCN2C', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[3*]OC', '[5*]N1CCC2(CC1)c1cc([16*])ccc1CCN2C', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)c1cc([16*])ccc1CCN2C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Cc1c[nH]c2cc(F)ccc12)Nc1ccc2c(c1)C(=O)NC2 | {
"ESOL (logS)": -5.4555354000000005,
"LogP": 2.7316000000000003,
"Molecular Weight": 323.32700000000006,
"QED": 0.6931972181222372
} | C18H14FN3O2 | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2cc(F)ccc12', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NC2', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2cc(F)ccc12', ['8', '16']]] |
CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1 | {
"ESOL (logS)": -6.544080000000002,
"LogP": 3.267400000000001,
"Molecular Weight": 346.3900000000001,
"QED": 0.734455500257553
} | C20H18N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1'] | [['[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
COC(=O)c1ccc2nnn(OC(C)C(=O)Nc3cc(C)on3)c2c1 | {
"ESOL (logS)": -5.632128600000001,
"LogP": 0.9701199999999996,
"Molecular Weight": 345.3150000000001,
"QED": 0.6789485847275524
} | C15H15N5O5 | ['[3*]OC', '[1*]C([6*])=O', '[3*]On1nnc2ccc([16*])cc21', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]On1nnc2ccc([16*])cc21', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[3*]On1nnc2ccc([16*])cc21', ['6', '16']]] |
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(C)c3)ccc21 | {
"ESOL (logS)": -4.9052022,
"LogP": 0.7153999999999998,
"Molecular Weight": 341.37100000000004,
"QED": 0.7076218265396033
} | C17H19N5O3 | ['[8*]CC', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCCN(CC1CC1)C(=O)Nc1cccc(-n2nnnc2SC)c1 | {
"ESOL (logS)": -8.620055,
"LogP": 3.038100000000001,
"Molecular Weight": 346.4600000000001,
"QED": 0.7799615475146203
} | C16H22N6OS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1[14*]', '[11*]SC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c... |
N#Cc1ccc2c(c1)C(c1ccccc1F)=Nc1c[nH]nc1N2 | {
"ESOL (logS)": -4.361805400000001,
"LogP": 3.646580000000001,
"Molecular Weight": 303.29999999999995,
"QED": 0.5632684800958033
} | C17H10FN5 | ['N#Cc1ccc2c(c1)C(c1ccccc1F)=Nc1c[nH]nc1N2'] | [] |
Cc1ccsc1CN(C)C(=O)c1ccccc1N | {
"ESOL (logS)": -5.244123999999999,
"LogP": 2.91092,
"Molecular Weight": 260.362,
"QED": 0.8624773370326365
} | C14H16N2OS | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1N', ['6', '16']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
CN(CCCOc1ccc(Cc2ccc(F)cc2)cc1)CCC(=O)O | {
"ESOL (logS)": -11.380463800000003,
"LogP": 3.5919000000000016,
"Molecular Weight": 345.4140000000001,
"QED": 0.6687155865219614
} | C20H24FNO3 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[4*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc2nc(NC(=O)CCn3c(C)csc3=O)sc2c1 | {
"ESOL (logS)": -6.399353800000002,
"LogP": 3.165140000000002,
"Molecular Weight": 333.43800000000005,
"QED": 0.7974552996735619
} | C15H15N3O2S2 | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
Cc1ccc(CN(C(=O)c2ccco2)c2ccccn2)cc1 | {
"ESOL (logS)": -6.827408200000001,
"LogP": 3.830020000000002,
"Molecular Weight": 292.338,
"QED": 0.7338657399399319
} | C18H16N2O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(=O)Nc1cccc(CNC(=O)Nc2ccc3nc(C)oc3c2)c1 | {
"ESOL (logS)": -6.588157000000002,
"LogP": 3.4163200000000016,
"Molecular Weight": 338.3670000000001,
"QED": 0.6789496300568543
} | C18H18N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '... |
CCOC(=O)Cc1n[nH]c(NC(=O)c2ccccc2)n1 | {
"ESOL (logS)": -5.510973999999999,
"LogP": 1.1625999999999996,
"Molecular Weight": 274.28000000000003,
"QED": 0.7973923761666473
} | C13H14N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']]] |
Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2NS(=O)(=O)C(F)(F)F)c1F | {
"ESOL (logS)": -11.490819700000003,
"LogP": 4.500190000000002,
"Molecular Weight": 573.5000000000002,
"QED": 0.2042130267446133
} | C23H20F5N5O5S | ['[14*]c1nc([14*])c(F)c(C)c1F', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])c(F)c(C)c1F', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])c(F)c(C)c1F', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '... |
C=CCNC(=O)N(Cc1ccccc1)CC1CCCO1 | {
"ESOL (logS)": -7.3978728,
"LogP": 2.563200000000001,
"Molecular Weight": 274.36400000000003,
"QED": 0.8100361848074651
} | C16H22N2O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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