smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(CC(=O)NC2CCOc3c(Cl)cccc32)cc1F | {
"ESOL (logS)": -7.016917800000001,
"LogP": 3.670200000000002,
"Molecular Weight": 349.789,
"QED": 0.9157640390852656
} | C18H17ClFNO3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)C[8*]', '[5*]NC1CCOc2c(Cl)cccc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCOc2c(Cl)cccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CN1C(=O)N(c2cc(C3(C)CC3)on2)C(O)C1O | {
"ESOL (logS)": -2.5760606,
"LogP": 0.2347000000000002,
"Molecular Weight": 253.25799999999998,
"QED": 0.7873163533615107
} | C11H15N3O4 | ['[10*]N1C(=O)N(C)C(O)C1O', '[14*]c1cc([14*])on1', '[15*]C1(C)CC1'] | [['[10*]N1C(=O)N(C)C(O)C1O', '[14*]c1cc([14*])on1', ['10', '14']], ['[14*]c1cc([14*])on1', '[15*]C1(C)CC1', ['14', '15']]] |
C#CCNC(=O)Cc1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -4.887429999999999,
"LogP": 1.1052999999999997,
"Molecular Weight": 256.30499999999995,
"QED": 0.8202596255907613
} | C15H16N2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1ccc(Sc2ncccc2C(=O)O)c(C)c1 | {
"ESOL (logS)": -5.6389852000000005,
"LogP": 3.5478400000000017,
"Molecular Weight": 259.33,
"QED": 0.9154393729591207
} | C14H13NO2S | ['[16*]c1ccc(C)cc1C', '[11*]S[11*]', '[14*]c1ncccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1C', ['11', '16']]] |
Cc1nc(C)c(C(=O)N2C[C@H](C)CCC[C@@H]2C)o1 | {
"ESOL (logS)": -3.7876686,
"LogP": 2.942140000000001,
"Molecular Weight": 250.34199999999993,
"QED": 0.7695048748629356
} | C14H22N2O2 | ['[14*]c1oc(C)nc1C', '[1*]C([6*])=O', '[5*]N1C[C@H](C)CCC[C@@H]1C'] | [['[1*]C([6*])=O', '[5*]N1C[C@H](C)CCC[C@@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1oc(C)nc1C', ['6', '14']]] |
CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc2ccccc2c1 | {
"ESOL (logS)": -9.714371200000002,
"LogP": 4.774800000000004,
"Molecular Weight": 444.55600000000015,
"QED": 0.4101836558630504
} | C26H24N2O3S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]CC(O)C[8*]', '[9*]n1c2ccccc2c2ccccc21', '[16*]c1ccc2ccccc2c1'] | [['[4*]CC(O)C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[4*]CC(O)C[8*]', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']]] |
O=C(c1ccnnc1)N1CC2COCC2(COCC2CC2)C1 | {
"ESOL (logS)": -5.7156784,
"LogP": 0.9917999999999998,
"Molecular Weight": 303.3620000000001,
"QED": 0.8115041812227404
} | C16H21N3O3 | ['[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N1CC2COCC2([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC2COCC2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CC2COCC2([15*])C1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCOC(=O)c1cccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)c1 | {
"ESOL (logS)": -11.068772200000007,
"LogP": 5.179500000000007,
"Molecular Weight": 555.7560000000004,
"QED": 0.3447406692829073
} | C33H49NO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H... |
CCCCCCN1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccccc1 | {
"ESOL (logS)": -12.455654800000005,
"LogP": 4.5644000000000045,
"Molecular Weight": 462.59400000000016,
"QED": 0.3513180256796222
} | C27H34N4O3 | ['[4*]CCCCCC', '[5*]N1C[C@@H](O)[C@H]([15*])C[C@@H]1[13*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCCCC', '[5*]N1C[C@@H](O)[C@H]([15*])C[C@@H]1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[5*]N1C[C@@H](O)[C@H]([15*])C[C@@H]1[13... |
Cc1nc(NC(=O)CSc2nnnn2C)sc1C | {
"ESOL (logS)": -4.6080652,
"LogP": 1.0142399999999998,
"Molecular Weight": 284.37000000000006,
"QED": 0.8434806585023719
} | C9H12N6OS2 | ['[14*]c1nc(C)c(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
COc1cc(OC)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1 | {
"ESOL (logS)": -14.299234800000004,
"LogP": 5.771500000000005,
"Molecular Weight": 528.5790000000002,
"QED": 0.24770170647099465
} | C27H31F3N6O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F', '[14*]c1cnc2ccc([16*])cc2n1', '[9*]n1cc([16*])cn1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N(... |
CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1 | {
"ESOL (logS)": -4.9875024,
"LogP": 0.9743999999999999,
"Molecular Weight": 296.39200000000005,
"QED": 0.9002495765977303
} | C14H20N2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.4478968000000005,
"LogP": 0.268,
"Molecular Weight": 344.36400000000003,
"QED": 0.7740979129541754
} | C14H17FN2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCNC(=O)C1[13*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']]] |
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1 | {
"ESOL (logS)": -5.849837400000002,
"LogP": 3.295040000000002,
"Molecular Weight": 308.38100000000003,
"QED": 0.9455856681580435
} | C19H20N2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
FC(F)(F)Cn1cnc2cc(C(F)(F)F)ccc21 | {
"ESOL (logS)": -4.389554,
"LogP": 3.617400000000001,
"Molecular Weight": 268.16,
"QED": 0.7221781209137386
} | C10H6F6N2 | ['[8*]CC(F)(F)F', '[9*]n1cnc2cc([16*])ccc21', '[8*]C(F)(F)F'] | [['[8*]CC(F)(F)F', '[9*]n1cnc2cc([16*])ccc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cnc2cc([16*])ccc21', ['8', '16']]] |
CC(C)(C)NCC(O)COc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1 | {
"ESOL (logS)": -8.064410200000001,
"LogP": 3.223300000000002,
"Molecular Weight": 357.376,
"QED": 0.7424225364850142
} | C17H22F3N3O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1c[nH]c([14*])n1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1 | {
"ESOL (logS)": -1.0908179999999998,
"LogP": -2.8815999999999997,
"Molecular Weight": 264.23,
"QED": 0.40042394397383135
} | C10H16O8 | ['[15*][C@@H]1COC(=O)C1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1COC(=O)C1', ['3', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
Cc1cccc(-n2cc(C(C)(C)O)c(=O)cc2C)c1C | {
"ESOL (logS)": -4.622232800000001,
"LogP": 2.9901600000000013,
"Molecular Weight": 271.36,
"QED": 0.9120534496909306
} | C17H21NO2 | ['[16*]c1cccc(C)c1C', '[9*]n1cc([16*])c(=O)cc1C', '[8*]C(C)(C)O'] | [['[8*]C(C)(C)O', '[9*]n1cc([16*])c(=O)cc1C', ['8', '16']], ['[9*]n1cc([16*])c(=O)cc1C', '[16*]c1cccc(C)c1C', ['9', '16']]] |
C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+] | {
"ESOL (logS)": -6.60743280000001,
"LogP": -4.924599999999988,
"Molecular Weight": 600.6340000000006,
"QED": 0.13017579225696627
} | C27H45NaO13 | ['[13*][C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O', '[3*]O[3*]', '[15*][C@@H]1CCCC[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@@H]([15*])[C@H]1O', '[8*]CO', '[3*]O[3*]', '[4*][C@@H](C[8*])C(=O)[O-]', '[15*]C1CCCCC1', '[Na+]'] | [['[3*]O[3*]', '[4*][C@@H](C[8*])C(=O)[O-]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1CCCC[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CCCC[C@H]1... |
O=C(NCc1cccc(Cl)c1)c1ccc(-c2csnn2)cc1 | {
"ESOL (logS)": -6.9015894000000015,
"LogP": 3.7885000000000026,
"Molecular Weight": 329.812,
"QED": 0.791974055456499
} | C16H12ClN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccc([16*])cc1', '[14*]c1csnn1'] | [['[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']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1csnn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1cccnc1SCc1ccccn1)C1CCCO1 | {
"ESOL (logS)": -6.917899600000002,
"LogP": 2.886400000000001,
"Molecular Weight": 315.39800000000014,
"QED": 0.8595883932698329
} | C16H17N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccccn1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']]] |
CC(C)CCC(C)NC(=O)NC(C)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -8.8414636,
"LogP": 3.452200000000002,
"Molecular Weight": 329.44800000000004,
"QED": 0.8169911986019532
} | C18H27N5O | ['[4*]C(C)CCC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
ClCCNc1nc2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -5.0288176,
"LogP": 2.867,
"Molecular Weight": 230.098,
"QED": 0.7956319284480967
} | C9H9Cl2N3 | ['[4*]CCCl', '[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2[nH]1'] | [['[4*]CCCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2[nH]1', ['5', '14']]] |
COCCNC(=O)c1cc(-n2cccc2)ccc1Cl | {
"ESOL (logS)": -6.583528800000002,
"LogP": 2.506900000000001,
"Molecular Weight": 278.73900000000003,
"QED": 0.8542305962290752
} | C14H15ClN2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc(Cl)c([16*])c1', ['9', '16']]] |
CC1CCCCC1OCC(=O)Nc1ccccc1C#N | {
"ESOL (logS)": -6.172568000000001,
"LogP": 3.092080000000001,
"Molecular Weight": 272.348,
"QED": 0.9157348010965851
} | C16H20N2O2 | ['[15*]C1CCCCC1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1C', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']]] |
CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(N)=O)CC[C@@]45C[C@@]35CC[C@]21C | {
"ESOL (logS)": -9.859492200000005,
"LogP": 6.1306000000000065,
"Molecular Weight": 600.841,
"QED": 0.40162882130733346
} | C35H56N2O6 | ['[4*][C@@H]([8*])C(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC1', '[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]([15*])CC[C@@]45C[C@@]35CC[C@]21C', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC1', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H]([8*])C(C)C', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]([15*])CC[C@@]45C[C@@]35CC[C@]21C', ['3',... |
CCCCOc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]3N(C)CC2 | {
"ESOL (logS)": -13.863627600000004,
"LogP": 8.332700000000008,
"Molecular Weight": 664.8430000000001,
"QED": 0.1829219508190236
} | C41H48N2O6 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c([16*])cc3CCN1C)Oc1c([16*])c([16*])cc3c1[C@H](C2)N(C)CC3', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c([16*])cc3CCN1C)Oc1c([16*])c([16*])cc3c1[C@H](C2)N(C)CC3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c([16*])cc3CCN1C)Oc1c([16*])c([16*])cc3c1[C@H](C2)N(C)CC3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc1Oc1cc... |
CCc1cc(N2CCC(NCCc3ccc(C)o3)CC2)nc(C)n1 | {
"ESOL (logS)": -7.8419142000000015,
"LogP": 3.049940000000002,
"Molecular Weight": 328.4600000000001,
"QED": 0.8831054568429291
} | C19H28N4O | ['[8*]CC', '[14*]c1cc([14*])nc(C)n1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccc(C)o1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[14*]c1cc([14*])nc(C)n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
O=C(COC(=O)c1cccc(Br)c1)Nc1ncc(Cl)cc1Cl | {
"ESOL (logS)": -7.4613234,
"LogP": 3.9464000000000015,
"Molecular Weight": 404.047,
"QED": 0.784503271047302
} | C14H9BrCl2N2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1', '[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl'] | [['[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*]', '[14*]c1ncc(Cl)cc1Cl', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
O=c1[nH]c(NCc2ccccc2Cl)nc2c1CCCC2 | {
"ESOL (logS)": -5.3624952000000015,
"LogP": 2.914200000000001,
"Molecular Weight": 289.7660000000001,
"QED": 0.9132824629277906
} | C15H16ClN3O | ['[14*]c1nc2c(c(=O)[nH]1)CCCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(c(=O)[nH]1)CCCC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(C)C1=CC23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC1CC3C(=O)O | {
"ESOL (logS)": -7.259777200000003,
"LogP": 4.986900000000004,
"Molecular Weight": 374.5210000000001,
"QED": 0.6827596818149735
} | C23H34O4 | ['[15*]C1CC2C[C@H]3C1(C=C2C(C)C)CC[C@@H]1[C@]3(C)CCC[C@]1([15*])C', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*]C1CC2C[C@H]3C1(C=C2C(C)C)CC[C@@H]1[C@]3(C)CCC[C@]1([15*])C', ['6', '15']], ['[6*]C(=O)O', '[15*]C1CC2C[C@H]3C1(C=C2C(C)C)CC[C@@H]1[C@]3(C)CCC[C@]1([15*])C', ['6', '15']]] |
COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl | {
"ESOL (logS)": -6.9797604,
"LogP": 1.3327999999999995,
"Molecular Weight": 395.8220000000001,
"QED": 0.636620416011588
} | C17H19ClFN5O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CN1C(=O)C(C)(C)c2cc(CC(=O)NCCO)ccc21 | {
"ESOL (logS)": -4.555991199999999,
"LogP": 0.5916000000000006,
"Molecular Weight": 276.33599999999996,
"QED": 0.8454579924945224
} | C15H20N2O3 | ['[16*]c1ccc2c(c1)C(C)(C)C(=O)N2C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)C(C)(C)C(=O)N2C', ['8', '16']]] |
CC(Sc1ccccc1)C(=O)c1ccccc1 | {
"ESOL (logS)": -6.722089600000002,
"LogP": 4.050100000000003,
"Molecular Weight": 242.343,
"QED": 0.5940398041900056
} | C15H14OS | ['[4*]C(C)C([6*])=O', '[11*]S[11*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
C=CCSc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1 | {
"ESOL (logS)": -6.880553000000001,
"LogP": 2.8397000000000006,
"Molecular Weight": 335.41000000000014,
"QED": 0.514469901506255
} | C14H13N3O3S2 | ['[4*]CC=C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
COCCN(CCC#N)C(=O)c1ccc(Cl)cc1F | {
"ESOL (logS)": -7.410521,
"LogP": 2.4813800000000006,
"Molecular Weight": 284.718,
"QED": 0.8062773364731152
} | C13H14ClFN2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F', ['6', '16']]] |
O=C1NC(=O)/C(=C/c2cnn3c(NCC4CC4)cc(Nc4ccc(F)c(Cl)c4)nc23)N1 | {
"ESOL (logS)": -8.3520828,
"LogP": 3.2676000000000007,
"Molecular Weight": 441.85400000000004,
"QED": 0.34480740698107604
} | C20H17ClFN7O2 | ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['7', '7']], ['[4*]C[8*]', '[15*]C1CC... |
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(O)c2)cc1C | {
"ESOL (logS)": -7.437397,
"LogP": 2.31614,
"Molecular Weight": 348.4240000000001,
"QED": 0.7463822069639134
} | C17H20N2O4S | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']]] |
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C#C[Si](C)(C)C)cc1 | {
"ESOL (logS)": -7.350667800000004,
"LogP": 5.131220000000004,
"Molecular Weight": 374.51600000000013,
"QED": 0.5105575116965166
} | C22H22N2O2Si | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#C[Si](C)(C)C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#C[Si](C)(C)C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CCC[C@H](NC(C)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O | {
"ESOL (logS)": -20.085933800000006,
"LogP": 1.6216000000000066,
"Molecular Weight": 655.8590000000003,
"QED": 0.09019660973067965
} | C31H53N5O8S | ['[4*][C@@H](CCC)C(=O)O', '[5*]N[5*]', '[4*]C(C)[C@@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCC)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)[C@@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)[C@@H](O)[C@@H... |
CC(C)=CC(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1 | {
"ESOL (logS)": -6.779683800000003,
"LogP": 1.9508000000000003,
"Molecular Weight": 377.52900000000034,
"QED": 0.7441738960735336
} | C21H35N3O3 | ['[7*]=C(C)C', '[1*]C(=O)C=[7*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=C(C)C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[... |
COc1cc(C)c(-c2nc(Cc3noc(C)n3)no2)cc1OC | {
"ESOL (logS)": -6.4501626000000005,
"LogP": 2.3444400000000005,
"Molecular Weight": 316.31700000000006,
"QED": 0.7073515466901534
} | C15H16N4O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[14*]c1noc(C)n1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cc([16*])c(C)cc1[16*]', ['14', '16']]] |
NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1 | {
"ESOL (logS)": -9.4864794,
"LogP": 4.5656000000000025,
"Molecular Weight": 450.3470000000001,
"QED": 0.512359017432084
} | C20H17Cl2N3O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)COc1cccc2nc(N)nc(N)c12 | {
"ESOL (logS)": -4.1904493999999985,
"LogP": 1.829,
"Molecular Weight": 232.28699999999995,
"QED": 0.8425323658779937
} | C12H16N4O | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1cccc2nc(N)nc(N)c12'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2nc(N)nc(N)c12', ['3', '16']]] |
CC(C)C1(O)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CCSc1ccccc1 | {
"ESOL (logS)": -9.709325400000003,
"LogP": 4.452500000000003,
"Molecular Weight": 476.49200000000013,
"QED": 0.21946468171151493
} | C20H17F5N2O2S2 | ['[8*]C(C)C', '[5*]N1C(=S)N([10*])C(=O)C1([13*])O', '[16*]c1c(F)c(F)c(F)c(F)c1F', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]CC[4*]', '[5*]N1C(=S)N([10*])C(=O)C1([13*])O', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[5*]N1C(=S)N([10*])C(=O)C1([13*])O', ['8', '13']], ['[5*]N1C(=S)N([10*])C(=O)C1([13*])O', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['10', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCC(C)NC(=O)CSc1nnc(C(C)C)n1N | {
"ESOL (logS)": -6.141540999999999,
"LogP": 1.1220999999999999,
"Molecular Weight": 271.39,
"QED": 0.5979790543850533
} | C11H21N5OS | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(F)c(OC(F)(F)F)c4)CC3)n2)c1 | {
"ESOL (logS)": -10.058041000000001,
"LogP": 4.0603000000000025,
"Molecular Weight": 506.46000000000015,
"QED": 0.4630316222148615
} | C23H22F4N6O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc([14*])n1', ['5', '14']],... |
CC(NC(=O)CC1CCCCC1)c1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -6.7849732000000005,
"LogP": 2.4816000000000003,
"Molecular Weight": 324.446,
"QED": 0.8716801385004692
} | C16H24N2O3S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
O=C(Cc1ccc(NC(=O)c2cc3ncsc3[nH]2)cc1)NC1CC1 | {
"ESOL (logS)": -6.888143600000001,
"LogP": 2.697800000000001,
"Molecular Weight": 340.4080000000001,
"QED": 0.6672472567519977
} | C17H16N4O2S | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ncsc2[nH]1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2ncsc2[nH]1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(OC)c(C[NH+]2CCC([C@H](O)c3ccc(F)cc3)CC2)c(OC)c1 | {
"ESOL (logS)": -8.544345000000002,
"LogP": 2.380000000000001,
"Molecular Weight": 390.4750000000002,
"QED": 0.7623344683082153
} | C22H29FNO4+ | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', '[8*]C([8*])O', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[8*]C([8*])O', '[5*][NH+]1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16... |
CCS(=O)(=O)c1ccc(NC(=O)OCc2ccccc2)cc1 | {
"ESOL (logS)": -7.224375400000001,
"LogP": 3.228900000000002,
"Molecular Weight": 319.382,
"QED": 0.9180854867803389
} | C16H17NO4S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[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*]c1ccc(S(=O)(=O)CC)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C(=O)OC2CCCC2)cc(OC)c1OC | {
"ESOL (logS)": -6.719418,
"LogP": 2.8118000000000007,
"Molecular Weight": 280.31999999999994,
"QED": 0.7762306360497276
} | C15H20O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*]... |
CC(Cc1ccc(-c2csnn2)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1 | {
"ESOL (logS)": -12.799402200000005,
"LogP": 4.267900000000004,
"Molecular Weight": 590.7460000000003,
"QED": 0.27718644818722044
} | C32H38N4O5S | ['[1*]C(=O)C([4*])(C)C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1csnn1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1C2CC3CC(C2)CC1C3', '[5*]N[5*]', '[4*][C@H](CO)[C@@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1C2CC3CC(C2)CC1C3', ['3', '15']], ['[1*]C(=O)C([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](CO)[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=... |
c1cc(C2OCCO2)ccn1 | {
"ESOL (logS)": -2.0292329999999996,
"LogP": 1.127,
"Molecular Weight": 151.165,
"QED": 0.602466006628414
} | C8H9NO2 | ['[16*]c1ccncc1', '[13*]C1OCCO1'] | [['[13*]C1OCCO1', '[16*]c1ccncc1', ['13', '16']]] |
O=C(Nc1ccc2c(c1)COC2)c1cn(Cc2cccs2)nn1 | {
"ESOL (logS)": -6.043914200000001,
"LogP": 2.6704000000000008,
"Molecular Weight": 326.381,
"QED": 0.8001400524192407
} | C16H14N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(Cc1ccc(OCCCCc2ccccc2)cc1)NO | {
"ESOL (logS)": -9.2619,
"LogP": 3.1362000000000005,
"Molecular Weight": 299.36999999999995,
"QED": 0.44710720507837937
} | C18H21NO3 | ['[8*]CC(=O)NO', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(=O)NO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3cnco3)ncn1-2 | {
"ESOL (logS)": -5.593910200000002,
"LogP": 3.859600000000003,
"Molecular Weight": 350.38100000000003,
"QED": 0.5159425191929216
} | C22H14N4O | ['[14*]c1ncn2c1CN=C(c1ccccc1)c1cc(C#C)ccc1-2', '[14*]c1cnco1'] | [['[14*]c1ncn2c1CN=C(c1ccccc1)c1cc(C#C)ccc1-2', '[14*]c1cnco1', ['14', '14']]] |
[NH3+]Cc1ncoc1CC1CCCCC1 | {
"ESOL (logS)": -4.042532199999998,
"LogP": 1.5392999999999994,
"Molecular Weight": 195.28599999999992,
"QED": 0.795005455707169
} | C11H19N2O+ | ['[8*]C[NH3+]', '[14*]c1ncoc1[14*]', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[8*]C[NH3+]', '[14*]c1ncoc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1ncoc1[14*]', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)Cc1cccc2ccccc12 | {
"ESOL (logS)": -7.945749400000002,
"LogP": 3.418400000000002,
"Molecular Weight": 416.47700000000015,
"QED": 0.6921634004003707
} | C25H24N2O4 | ['[5*]N1CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC1([13*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2 | {
"ESOL (logS)": -5.898164800000002,
"LogP": 3.1872000000000016,
"Molecular Weight": 348.42400000000015,
"QED": 0.8516266797043871
} | C17H20N2O4S | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2'] | [['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2', ['5', '12']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
C[C@@H]1O[C@@H](c2ccccc2F)N=C1CS[C@H]1[NH+]=c2cccnc2=[NH+]1 | {
"ESOL (logS)": -3.411673000000002,
"LogP": -1.7899999999999965,
"Molecular Weight": 344.415,
"QED": 0.6887871670417384
} | C17H17FN4OS+2 | ['[4*]CC1=N[C@H]([13*])O[C@H]1C', '[16*]c1ccccc1F', '[11*]S[11*]', '[13*][C@H]1[NH+]=c2cccnc2=[NH+]1'] | [['[4*]CC1=N[C@H]([13*])O[C@H]1C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[13*][C@H]1[NH+]=c2cccnc2=[NH+]1', ['11', '13']], ['[4*]CC1=N[C@H]([13*])O[C@H]1C', '[16*]c1ccccc1F', ['13', '16']]] |
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4ccc([N+](=O)[O-])cc4)CC3)c(F)cc2c1=O | {
"ESOL (logS)": -8.386084000000004,
"LogP": 3.600900000000002,
"Molecular Weight": 511.53500000000025,
"QED": 0.30063505740192936
} | C24H22FN5O5S | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', '[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[5*]NC(=S)N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', ['9', '15']]] |
COc1cccc2[nH]c(C(=O)NCc3ccccc3)cc12 | {
"ESOL (logS)": -6.2311224,
"LogP": 3.1065000000000014,
"Molecular Weight": 280.327,
"QED": 0.7712308322933963
} | C17H16N2O2 | ['[3*]OC', '[14*]c1cc2c([16*])cccc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2c([16*])cccc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])cccc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 | {
"ESOL (logS)": -2.7891019999999997,
"LogP": 0.36221999999999965,
"Molecular Weight": 285.307,
"QED": 0.7099467328618441
} | C14H15N5O2 | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1c(N)nc2c1c(=O)[nH]c(=O)n2C'] | [['[8*]C[8*]', '[9*]n1c(N)nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CN(Cc1ccccc1)C(=O)C(=O)c1ccccc1 | {
"ESOL (logS)": -5.8310432,
"LogP": 2.5279000000000007,
"Molecular Weight": 253.30099999999996,
"QED": 0.6199535963417625
} | C16H15NO2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)NC(C)c1cnn(C)c1 | {
"ESOL (logS)": -6.526786400000001,
"LogP": 3.2465600000000014,
"Molecular Weight": 324.428,
"QED": 0.7736495370405274
} | C19H24N4O | ['[16*]c1c(C)[nH]c2c(C)ccc(C)c12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c2c(C)ccc(C)c12', ['8', '16']], ['[4*]C([8*])C', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=C(NCc1ccn2ccnc2c1)c1cccc(OCC(F)F)n1 | {
"ESOL (logS)": -7.395338,
"LogP": 2.3032000000000004,
"Molecular Weight": 332.31,
"QED": 0.7519970026367158
} | C16H14F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccn2ccnc2c1', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccn2ccnc2c1', ['8', '16']]] |
COc1cc(C(=O)N(C)C2CCc3ccccc32)ccc1OC(F)F | {
"ESOL (logS)": -8.050981200000003,
"LogP": 4.056100000000003,
"Molecular Weight": 347.36100000000005,
"QED": 0.8188145303626783
} | C19H19F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C1CCc2ccccc21', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N(C)C1CCc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NC(=O)[C@@H](N)CO)c1.Cl | {
"ESOL (logS)": -10.1811486,
"LogP": 2.5713000000000004,
"Molecular Weight": 438.9080000000001,
"QED": 0.5155526845582887
} | C21H27ClN2O6 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO', 'Cl'] | [['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[7*]=C... |
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1 | {
"ESOL (logS)": -9.156459000000002,
"LogP": 3.4730000000000025,
"Molecular Weight": 497.4950000000002,
"QED": 0.6169734938582832
} | C22H22F3N3O5S | ['[1*]C(=O)C=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[... |
Fc1ccc(Nc2c(-c3cnc4ccc(F)cc4c3)nc3sc4cc(F)ccc4n23)cc1 | {
"ESOL (logS)": -8.794846400000003,
"LogP": 6.925100000000003,
"Molecular Weight": 446.4570000000001,
"QED": 0.3206829098268239
} | C24H13F3N4S | ['[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1nc2sc3cc(F)ccc3n2c1[14*]', '[16*]c1cnc2ccc(F)cc2c1'] | [['[5*]N[5*]', '[14*]c1nc2sc3cc(F)ccc3n2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[14*]c1nc2sc3cc(F)ccc3n2c1[14*]', '[16*]c1cnc2ccc(F)cc2c1', ['14', '16']]] |
CCn1nc(C)cc1NC(=O)Cc1ccc(C)cc1 | {
"ESOL (logS)": -5.833144600000001,
"LogP": 2.7010400000000008,
"Molecular Weight": 257.33699999999993,
"QED": 0.9150378424190467
} | C15H19N3O | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C=C(C)CCC[C@@]1(C)CCC[C@@]2(C)[C@H](Cc3cc(C(=O)O)ccc3O)C(=C)CC[C@H]12 | {
"ESOL (logS)": -11.811373600000007,
"LogP": 7.158200000000007,
"Molecular Weight": 410.5980000000002,
"QED": 0.468900477010248
} | C27H38O3 | ['[8*]CCCC(=C)C', '[15*][C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2([15*])C', '[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CCCC(=C)C', '[15*][C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2([15*])C', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2([15*])C', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1cccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)c1 | {
"ESOL (logS)": -13.139325600000005,
"LogP": 7.940000000000007,
"Molecular Weight": 685.9880000000002,
"QED": 0.20422644260609718
} | C24H14Br4O4 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(Br)c(O)c(Br)c1', '[16*]c1cccc([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1cc(Br)c(O)c(Br)c1'] | [['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(Br)c(O)c(Br)c1', ['7', '7']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(Br)c(O)c(Br)c1', ['7', '7']]] |
N=C(N)c1ccc(CC2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1 | {
"ESOL (logS)": -10.715962500000003,
"LogP": -0.6648299999999949,
"Molecular Weight": 538.5170000000003,
"QED": 0.103016654559019
} | C25H26N6O8 | ['[16*]c1ccc(C(=N)N)cc1', '[8*]C[8*]', '[10*]N1C(=O)NC([13*])C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[4*][C@@H]([8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[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*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)NC([13*])C1=O'... |
CCCCOC(=O)CCc1nc2ccccc2[nH]1.Cl | {
"ESOL (logS)": -7.823358200000001,
"LogP": 3.2606000000000015,
"Molecular Weight": 282.771,
"QED": 0.6534465897068976
} | C14H19ClN2O2 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', 'Cl'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cc1cccc2c(C(=O)N3CCC(c4cccc(CN)c4)CC3)c[nH]c12 | {
"ESOL (logS)": -6.4418010000000026,
"LogP": 3.9548200000000016,
"Molecular Weight": 347.4620000000001,
"QED": 0.7533065441361891
} | C22H25N3O | ['[16*]c1c[nH]c2c(C)cccc12', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', '[8*]CN'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2c(C)cccc12', ['6', '16']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O | {
"ESOL (logS)": -15.012888400000005,
"LogP": 6.203700000000008,
"Molecular Weight": 448.47700000000003,
"QED": 0.2085828162292578
} | C21H38O6P2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCC(CC=[7*])(P(=O)(O)O)P(=O)(O)O', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C'] | [['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCC(CC=[7*])(P(=O)(O)O)P(=O)(O)O', ['7', '7']], ['[7*]=CCC(CC=[7*])(P(=O)(O)O)P(=O)(O)O', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ['7', '7']]] |
CC(O)(CNC(=O)CN1CCCS1(=O)=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.3088492,
"LogP": 0.18489999999999984,
"Molecular Weight": 330.381,
"QED": 0.8065484243867265
} | C14H19FN2O4S | ['[4*]CC([8*])(C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[4*]CC([8*])(C)O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(NS(C)(=O)=O)cc2)c2ccccc2C)cc1 | {
"ESOL (logS)": -12.009431600000003,
"LogP": 3.229140000000002,
"Molecular Weight": 515.6570000000002,
"QED": 0.43053610418247995
} | C25H29N3O5S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]... |
NCCCNC(F)(F)CCCN | {
"ESOL (logS)": -5.909221,
"LogP": 0.25650000000000006,
"Molecular Weight": 181.22999999999996,
"QED": 0.38963294454196357
} | C7H17F2N3 | ['[4*]CCCN', '[5*]N[5*]', '[4*]C(F)(F)CCCN'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[4*]C(F)(F)CCCN', '[5*]N[5*]', ['4', '5']]] |
OC(CS)C(O)CS | {
"ESOL (logS)": -2.2161011999999998,
"LogP": -0.43220000000000003,
"Molecular Weight": 154.256,
"QED": 0.416576043315959
} | C4H10O2S2 | ['OC(CS)C(O)CS'] | [] |
CC(C)n1cnnc1-c1ccccc1NC(=O)NCc1ncc[nH]1 | {
"ESOL (logS)": -6.6489352,
"LogP": 2.5708,
"Molecular Weight": 325.3760000000001,
"QED": 0.6708672336195219
} | C16H19N7O | ['[8*]C(C)C', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1'] | [['[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*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1[16*]', ['14... |
O=C(CSc1nncn1-c1ccccc1F)NCC1CCCCC1 | {
"ESOL (logS)": -8.057221400000003,
"LogP": 3.195000000000002,
"Molecular Weight": 348.4470000000003,
"QED": 0.8146471243648467
} | C17H21FN4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1F', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1 | {
"ESOL (logS)": -7.3896580000000025,
"LogP": 4.465800000000003,
"Molecular Weight": 318.42000000000013,
"QED": 0.7687529088995599
} | C21H22N2O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CC=C(c2c[nH]c3ccccc23)CC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC=C(c2c[nH]c3ccccc23)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C(O)CNC(=O)c2ccc[nH]c2=O)cc1 | {
"ESOL (logS)": -4.8147184,
"LogP": 1.14672,
"Molecular Weight": 272.30400000000003,
"QED": 0.7804335280632341
} | C15H16N2O3 | ['[16*]c1ccc(C)cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cc(-c2cc(F)c([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4CF)n3)cc2F)ccn1 | {
"ESOL (logS)": -9.660033400000003,
"LogP": 4.732120000000004,
"Molecular Weight": 461.4190000000002,
"QED": 0.5348574220371375
} | C22H19F4N5O2 | ['[16*]c1ccnc(C)c1', '[16*]c1cc(F)c([16*])cc1F', '[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*]CF'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[8*]CF', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[16*]c1cc(F)c([16*])cc1F', ['8', '16']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1ncc(F)c([14*])n1', ['10', '14']], ['[16*]c1ccnc(C)c1', '[16*... |
C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccn2n1 | {
"ESOL (logS)": -9.420504000000001,
"LogP": 4.575200000000003,
"Molecular Weight": 417.4400000000001,
"QED": 0.49851741646442
} | C24H20FN3O3 | ['[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O', '[1*]C([6*])=O', '[14*]c1cc2ccccn2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccn2n1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]... |
Cc1cc(NC(=O)c2ccc(Cl)c3cccnc23)ccn1 | {
"ESOL (logS)": -5.323688600000002,
"LogP": 3.8439200000000024,
"Molecular Weight": 297.74500000000006,
"QED": 0.7815574416230796
} | C16H12ClN3O | ['[16*]c1ccnc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccnc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c2cccnc12', ['6', '16']]] |
NC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 | {
"ESOL (logS)": -7.722244600000001,
"LogP": 2.1412999999999993,
"Molecular Weight": 401.4880000000002,
"QED": 0.7726105831652276
} | C20H23N3O4S | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CN(Cc1cccc(C#N)c1)C(=O)c1ccc(Cl)cc1O | {
"ESOL (logS)": -5.6699914000000025,
"LogP": 3.1894800000000028,
"Molecular Weight": 300.745,
"QED": 0.9464903573790123
} | C16H13ClN2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cc1ccc(S(C)(=O)=O)cc1NCc1ccnn1C | {
"ESOL (logS)": -5.2348586,
"LogP": 1.74412,
"Molecular Weight": 279.365,
"QED": 0.9256960630371763
} | C13H17N3O2S | ['[16*]c1cc(S(C)(=O)=O)ccc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(S(C)(=O)=O)ccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
COc1ccc(CN(C)C(=O)Cc2c(C)nc(C)[nH]c2=O)cc1F | {
"ESOL (logS)": -6.3702408,
"LogP": 1.7355399999999999,
"Molecular Weight": 333.363,
"QED": 0.904181978296037
} | C17H20FN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
CCN1CCN(C(=O)c2cnn(C)c2C(C)C)CC1 | {
"ESOL (logS)": -4.2674686,
"LogP": 1.3211999999999997,
"Molecular Weight": 264.37300000000005,
"QED": 0.8266108784027557
} | C14H24N4O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[8*]C(C)C', '[14*]c1c([16*])cnn1C', ['8', '14']]] |
Cc1ccccc1CN(C)C(=O)Cn1nnc(-c2cccs2)n1 | {
"ESOL (logS)": -6.6661912,
"LogP": 2.36862,
"Molecular Weight": 327.413,
"QED": 0.7215434195058736
} | C16H17N5OS | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[9*]n1nnc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=c1c2ccc(Cl)cc2ncn1CC(O)COCc1ccco1 | {
"ESOL (logS)": -7.2924838,
"LogP": 2.2206,
"Molecular Weight": 334.75900000000007,
"QED": 0.747580509393719
} | C16H15ClN2O4 | ['[9*]n1cnc2cc(Cl)ccc2c1=O', '[4*]CC(O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)C[8*]', '[9*]n1cnc2cc(Cl)ccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCCCNC(=O)NC(C)CCc1ccc(O)cc1 | {
"ESOL (logS)": -8.1010258,
"LogP": 2.8126000000000007,
"Molecular Weight": 264.36899999999997,
"QED": 0.6631261081593207
} | C15H24N2O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1cccc(-c2ccc3c(c2)C2CC3CCN2C(=O)c2ccc(-c3ccccc3)cc2)c1 | {
"ESOL (logS)": -9.905815400000005,
"LogP": 7.103700000000006,
"Molecular Weight": 445.5620000000001,
"QED": 0.33513102820567103
} | C31H27NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCC2CC1c1cc([16*])ccc12', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2CC1c1cc([16*])ccc12', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[5*]N1CCC2CC1c1cc([16*])ccc12', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(C/C=N/NC(=O)Cn2nc(N3CCN(c4cccc(Cl)c4)CC3)ccc2=O)cc1 | {
"ESOL (logS)": -9.273845400000003,
"LogP": 2.8764200000000013,
"Molecular Weight": 478.9840000000002,
"QED": 0.41682184067029016
} | C25H27ClN6O2 | ['[16*]c1ccc(C)cc1', '[8*]C/C=N/NC(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[5*]N1CCN([5*])CC1', '[9*]n1nc([14*])ccc1=O', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[8*]C/C=N/NC(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C/C=N/NC(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccc(CN(CC(C)C)C(=O)c2cc(C)c(C)[nH]c2=O)cc1 | {
"ESOL (logS)": -8.217328,
"LogP": 3.2987400000000013,
"Molecular Weight": 342.4390000000001,
"QED": 0.8759943893186227
} | C20H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[16*]c1cc(C)c(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
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