smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccccc1Oc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CC(=O)N2 | {
"ESOL (logS)": -11.878906800000005,
"LogP": 4.987020000000005,
"Molecular Weight": 554.6910000000004,
"QED": 0.409668586971573
} | C33H38N4O4 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[10*]N1CC(=O)Nc2ccc([16*])cc2C1=O', '[1*]C(=O)[C@H]([8*])C(C)C', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[3*]O[3*]', '[10*]N1CC(=O)Nc2ccc([16*])cc2C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)[C@H]([8*])C(C)C', '[10*]N1CC(=O)Nc2ccc(... |
CCC1CCC(NC(=O)C(Cc2cccc(OC)c2)NC(C)=O)CC1 | {
"ESOL (logS)": -8.6193822,
"LogP": 2.827400000000001,
"Molecular Weight": 346.4710000000001,
"QED": 0.7976550417208714
} | C20H30N2O3 | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C([4*])C[8*]'... |
COc1ccc(C(=O)NCCc2ccco2)c2ccccc12 | {
"ESOL (logS)": -7.257852600000002,
"LogP": 3.4139000000000026,
"Molecular Weight": 295.338,
"QED": 0.7844396320158368
} | C18H17NO3 | ['[3*]OC', '[16*]c1ccc([16*])c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c2ccccc12', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
COCCNC(=O)CNC(=O)c1cnc(C)cn1 | {
"ESOL (logS)": -4.926873400000001,
"LogP": -0.7225799999999987,
"Molecular Weight": 252.274,
"QED": 0.6515083510352181
} | C11H16N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[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(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
COc1ccc(-c2noc(C(=O)NCc3ccccc3Cl)n2)cc1OC | {
"ESOL (logS)": -8.2379712,
"LogP": 3.337200000000002,
"Molecular Weight": 373.7960000000001,
"QED": 0.7127411796798697
} | C18H16ClN3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1noc([14*])n1... |
Cc1cccn2c(=O)cc(CNc3cccc(-n4nnnc4C)c3)nc12 | {
"ESOL (logS)": -5.5562266000000005,
"LogP": 1.8991399999999998,
"Molecular Weight": 347.3820000000001,
"QED": 0.6063214510868465
} | C18H17N7O | ['[14*]c1cc(=O)n2cccc(C)c2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cccc(C)c2n1', ['8', '14']], ['[9*]n1nnnc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1cc(C)c(-c2[nH]c(C3CC3)nc2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 | {
"ESOL (logS)": -8.388027400000002,
"LogP": 5.071840000000004,
"Molecular Weight": 428.51100000000014,
"QED": 0.6304045815909153
} | C26H25FN4O | ['[16*]c1cc([16*])c(C)cc1C', '[14*]c1nc(C)c([14*])[nH]1', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N1CC([15*])(F)C1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])(F)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1C', ['6', '16']], ['[14*]c1nc(C)c([14*])[nH]1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc(C)c([14*])[nH]1', '[16*]c1cc([16*])c(C)cc1C', ['14', '16']], ['[5*]N1CC([15*])(F)C1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1oc2ccccc2c1C | {
"ESOL (logS)": -8.310650400000002,
"LogP": 3.453520000000002,
"Molecular Weight": 384.3440000000001,
"QED": 0.39233457524717424
} | C19H16N2O7 | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C'] | [['[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']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C', ['6', '14']]] |
Cc1nccn1-c1ncccc1NC(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.207142400000001,
"LogP": 2.5567200000000003,
"Molecular Weight": 322.3240000000001,
"QED": 0.8015810811406591
} | C17H14N4O3 | ['[9*]n1ccnc1C', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[9*]n1ccnc1C', '[14*]c1ncccc1[16*]', ['9', '14']]] |
Clc1ccc(N2CC3CC(C2)N3)cn1 | {
"ESOL (logS)": -2.425881,
"LogP": 1.2854999999999999,
"Molecular Weight": 209.68,
"QED": 0.7069112089492596
} | C10H12ClN3 | ['[16*]c1ccc(Cl)nc1', '[5*]N1CC2CC(C1)N2'] | [['[5*]N1CC2CC(C1)N2', '[16*]c1ccc(Cl)nc1', ['5', '16']]] |
O=S(=O)(c1ccc(Cl)cc1F)N1CCC(CO)CC1 | {
"ESOL (logS)": -4.8836218,
"LogP": 1.8720999999999999,
"Molecular Weight": 307.77400000000006,
"QED": 0.927271603795559
} | C12H15ClFNO3S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1F', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1F', ['5', '12']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1c(O)ccc(/C=C/C(=O)O)c1[N+](=O)[O-] | {
"ESOL (logS)": -4.707218599999999,
"LogP": 1.4067999999999998,
"Molecular Weight": 239.18299999999996,
"QED": 0.4665537416980777
} | C10H9NO6 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1[N+](=O)[O-]', '[7*]=CC(=O)O'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1[N+](=O)[O-]', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1[N+](=O)[O-]', '[7*]=CC(=O)O', ['7', '7']]] |
O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO | {
"ESOL (logS)": -10.430069000000003,
"LogP": 4.496900000000005,
"Molecular Weight": 500.81000000000023,
"QED": 0.4497650368644877
} | C22H24Cl3N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[13*][C@H]1CC[C@H]([15*])[C@@H]([13*])O1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[13*][C@H]1CC[C@H]([15*])[C@@H]([13*])O1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c... |
COCC(C)NC(=O)NCC(c1cccc(F)c1)N1CCOCC1 | {
"ESOL (logS)": -7.6942012,
"LogP": 1.5330999999999997,
"Molecular Weight": 339.4110000000002,
"QED": 0.790883169287044
} | C17H26FN3O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1cccc(F)c1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[16*]c1cccc(F)c1', ['8', '1... |
CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | {
"ESOL (logS)": -6.0016684,
"LogP": 1.6259,
"Molecular Weight": 306.347,
"QED": 0.8739006822240409
} | C13H14N4O3S | ['[1*]C(=O)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Cl.NNc1nnc(-c2ccc(C(F)(F)F)cc2)s1 | {
"ESOL (logS)": -4.54429,
"LogP": 2.9313000000000002,
"Molecular Weight": 296.705,
"QED": 0.6604961001450241
} | C9H8ClF3N4S | ['Cl', '[14*]c1nnc(NN)s1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnc(NN)s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC1C2c3cc4c(cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 | {
"ESOL (logS)": -6.110555600000003,
"LogP": 3.950680000000003,
"Molecular Weight": 424.4560000000002,
"QED": 0.6229810464372444
} | C26H20N2O4 | ['[3*]OC', '[5*]N1C([13*])C2c3cc4c(cc3CC1(C#N)c1ccccc12)OCO4', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1C([13*])C2c3cc4c(cc3CC1(C#N)c1ccccc12)OCO4', ['1', '5']], ['[3*]OC', '[5*]N1C([13*])C2c3cc4c(cc3CC1(C#N)c1ccccc12)OCO4', ['3', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1 | {
"ESOL (logS)": -8.113600000000003,
"LogP": 3.381820000000002,
"Molecular Weight": 468.55700000000024,
"QED": 0.47017962305603417
} | C28H28N4O3 | ['[16*]c1ccc(C)cc1', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[16*]c1ccc(C)cc1', ... |
CC1CCOC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)CC2)C1 | {
"ESOL (logS)": -11.333253000000004,
"LogP": 5.063900000000005,
"Molecular Weight": 437.58000000000027,
"QED": 0.6252436445161025
} | C27H35NO4 | ['[5*]N1CCC2(CC1)CC(C)CCO2', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CC(C)CCO2', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1CCCC2=C1C(c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c12 | {
"ESOL (logS)": -5.842801000000003,
"LogP": 5.241900000000004,
"Molecular Weight": 369.4200000000001,
"QED": 0.6370280784792633
} | C24H19NO3 | ['[13*]C1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2', '[16*]c1ccc2c(c1)OCO2'] | [['[13*]C1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
COCCN(C)C[C@@H]1CN(C(=O)c2sc3ccccc3c2C)C[C@@H]1CO | {
"ESOL (logS)": -8.513541000000002,
"LogP": 2.4684200000000014,
"Molecular Weight": 376.52200000000016,
"QED": 0.8065896988094396
} | C20H28N2O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1C', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1C', ['6', '14']], ['[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['... |
Cc1cc(N)ccc1NC(=O)COc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.318965600000001,
"LogP": 3.248120000000002,
"Molecular Weight": 290.75,
"QED": 0.8496737666652172
} | C15H15ClN2O2 | ['[16*]c1ccc(N)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1C', ['5', '16']]] |
CC(CO)NC(=O)c1cc(C2CC2)nc2ccccc12 | {
"ESOL (logS)": -5.5464224,
"LogP": 2.2228000000000003,
"Molecular Weight": 270.332,
"QED": 0.8951568099098289
} | C16H18N2O2 | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1', ['14', '15']]] |
COc1cc(CNc2ccccc2SC)ccc1O | {
"ESOL (logS)": -7.204236600000002,
"LogP": 3.734800000000003,
"Molecular Weight": 275.37300000000005,
"QED": 0.8157601161609563
} | C15H17NO2S | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]SC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CC(Sc1ccc(N)cc1)C(=O)Nc1cnc2ccccc2c1 | {
"ESOL (logS)": -6.889079200000001,
"LogP": 3.936300000000002,
"Molecular Weight": 323.42100000000005,
"QED": 0.563587937555127
} | C18H17N3OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccc(N)cc1', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1', ['11', '16']]] |
CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-] | {
"ESOL (logS)": -21.724974200000005,
"LogP": 5.414820000000005,
"Molecular Weight": 645.7480000000002,
"QED": 0.1321155702427031
} | C34H49BrN2O3S | ['[4*]CCCCCCCCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[n+]1csc(C)c1', '[3*]OC', '[Br-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '... |
COc1cccc(C(Nc2cccc(F)c2C#N)c2nccn2C)c1 | {
"ESOL (logS)": -7.523311400000001,
"LogP": 3.6409800000000017,
"Molecular Weight": 336.37,
"QED": 0.7725134738249315
} | C19H17FN4O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1C#N', '[14*]c1nccn1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCNC(=O)c1nn(-c2ccccc2)c2c(=O)n(C)cnc12 | {
"ESOL (logS)": -5.061509000000001,
"LogP": 1.259,
"Molecular Weight": 311.3450000000001,
"QED": 0.7861903679286976
} | C16H17N5O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ncn(C)c(=O)c21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ncn(C)c(=O)c21', ['6', '14']], ['[9*]n1nc([14*])c2ncn(C)c(=O)c21', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)[C@H](NC(=O)NOC1CCCC1)c1ccccc1 | {
"ESOL (logS)": -7.230529000000001,
"LogP": 3.557100000000003,
"Molecular Weight": 276.37999999999994,
"QED": 0.8079010400185973
} | C16H24N2O2 | ['[4*][C@H]([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)NO[3*]', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)NO[3*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)NO[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*][C@H]([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.402912200000002,
"LogP": 3.831920000000002,
"Molecular Weight": 364.3230000000002,
"QED": 0.8412044494224875
} | C18H15F3N2O3 | ['[7*]=Cc1ccc([14*])nc1C', '[8*]C(F)(F)F', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[7*]=Cc1ccc([14*])nc1C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([14*])nc1C', ['8', '14']]] |
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -2.2317523999999995,
"LogP": -1.4091999999999998,
"Molecular Weight": 309.282,
"QED": 0.581807703522689
} | C12H15N5O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[9*]n1cnc2c(N)ncnc21'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['9', '13']]] |
COc1ccc(N2CCN(c3ncc(C(=O)NCCCCCCC(=O)NO)cn3)CC2)cc1 | {
"ESOL (logS)": -11.343016400000003,
"LogP": 1.9974999999999996,
"Molecular Weight": 456.54700000000037,
"QED": 0.2668120093453017
} | C23H32N6O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCC(=O)NO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']]] |
Br.CCCN(CCC)C(C)Cc1ccc(O)c(O)c1 | {
"ESOL (logS)": -9.099229400000002,
"LogP": 3.7287000000000035,
"Molecular Weight": 332.282,
"QED": 0.747980006817151
} | C15H26BrNO2 | ['Br', '[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[4*]C(C)C[8*]', '[16*]c1ccc(O)c(O)c1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
CCOC(=O)c1cn2ncnc(Nc3ccc(Br)c(C(=O)NOC)c3)c2c1C(C)C | {
"ESOL (logS)": -9.724073200000003,
"LogP": 3.8267000000000024,
"Molecular Weight": 476.33100000000024,
"QED": 0.3944353651313236
} | C20H22BrN5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncnn2cc([16*])c([16*])c12', '[5*]N[5*]', '[16*]c1ccc(Br)c([16*])c1', '[6*]C(=O)NOC', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncnn2cc([16*])c([16*])c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Br)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnn2cc([16*])c([16*])c12', ['6', '16']], ['[6*]C(=O)NOC', '[16*]c1ccc(Br)c([16*])c1', ['6',... |
CCc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1OC | {
"ESOL (logS)": -6.2706968,
"LogP": 0.5562000000000002,
"Molecular Weight": 328.434,
"QED": 0.8260411848525613
} | C15H24N2O4S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccc2c(c1)nc(C(O)c1ccncc1)n2C | {
"ESOL (logS)": -4.0462956000000005,
"LogP": 2.3584199999999997,
"Molecular Weight": 253.30500000000004,
"QED": 0.7624144270690792
} | C15H15N3O | ['[14*]c1nc2cc(C)ccc2n1C', '[8*]C([8*])O', '[16*]c1ccncc1'] | [['[8*]C([8*])O', '[14*]c1nc2cc(C)ccc2n1C', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccncc1', ['8', '16']]] |
CCCCCCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 | {
"ESOL (logS)": -10.264835600000001,
"LogP": 4.3270000000000035,
"Molecular Weight": 329.4880000000001,
"QED": 0.7325134273495577
} | C20H31N3O | ['[4*]CCCCCCCC', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[4*]CCCCCCCC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[9*]n1c(=O)[nH]c2ccccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CN(CCc1ccccn1)Cc1ncc(Cl)cc1Cl | {
"ESOL (logS)": -7.3569232000000016,
"LogP": 3.457900000000002,
"Molecular Weight": 296.201,
"QED": 0.8458382448883757
} | C14H15Cl2N3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[4*]C[8*]', '[14*]c1ncc(Cl)cc1Cl'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncc(Cl)cc1Cl', ['8', '14']]] |
C=CCN(CC=C)C(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -6.893235400000001,
"LogP": 3.0490000000000013,
"Molecular Weight": 252.317,
"QED": 0.766200896415683
} | C16H16N2O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1 | {
"ESOL (logS)": -4.324407600000001,
"LogP": 1.9527,
"Molecular Weight": 328.7430000000001,
"QED": 0.9025445589724106
} | C11H12ClF3N2O2S | ['[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CC(=O)c1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1 | {
"ESOL (logS)": -8.688513600000002,
"LogP": 2.8946000000000014,
"Molecular Weight": 361.43800000000016,
"QED": 0.5964402479135089
} | C20H27NO5 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc... |
CCCn1nc(C(=O)Nc2cccc3ncccc23)ccc1=O | {
"ESOL (logS)": -5.861608200000001,
"LogP": 2.4538,
"Molecular Weight": 308.34100000000007,
"QED": 0.8028926544191481
} | C17H16N4O2 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
CCCCN(CC)C(=O)C1CC(=O)N(c2ccccc2C)C1 | {
"ESOL (logS)": -7.910799200000001,
"LogP": 2.996520000000002,
"Molecular Weight": 302.41800000000006,
"QED": 0.8102742338187926
} | C18H26N2O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1C', ['10', '16']]] |
N#Cc1cccc(/C=C/C(=O)NCC(=O)[O-])c1 | {
"ESOL (logS)": -3.536808399999999,
"LogP": -0.5624200000000004,
"Molecular Weight": 229.21499999999995,
"QED": 0.6999912344024651
} | C12H9N2O3- | ['[7*]=Cc1cccc(C#N)c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC(=O)[O-]'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1cccc(C#N)c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CCSc1nnc(NC(=O)C2C3CCC(C3)C2C(=O)O)s1 | {
"ESOL (logS)": -6.5134372,
"LogP": 2.3354999999999997,
"Molecular Weight": 327.43100000000004,
"QED": 0.6368392525411966
} | C13H17N3O3S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1C2CCC(C2)C1[15*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1C2CCC(C2)C1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C1C2CCC(C2)C1[15*]', ['6', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(/C=C(O)/C(=C/C(=O)c1ccccc1)NN=C(c1ccccc1)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -12.823498800000005,
"LogP": 6.120200000000005,
"Molecular Weight": 472.54400000000015,
"QED": 0.07681525745788512
} | C31H24N2O3 | ['[6*]C(=O)C=[7*]', '[7*]=C(O)C(=[7*])NN=C(c1ccccc1)c1ccccc1', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=C(O)C(=[7*])NN=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[7*]=C(O)C(=[7*])NN=C(c1ccccc1)c1ccccc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCn1c(=O)c2cc(C(=O)Nc3nn[nH]n3)cn2c2ccccc21 | {
"ESOL (logS)": -4.1254442,
"LogP": 1.0394999999999992,
"Molecular Weight": 323.3160000000001,
"QED": 0.5851528661614678
} | C15H13N7O2 | ['[8*]CC', '[9*]n1c(=O)c2cc([16*])cn2c2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nn[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c(=O)c2cc([16*])cn2c2ccccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c2cc([16*])cn2c2ccccc21', ['8', '9']]] |
NC(=O)c1nccnc1C(=O)NCC1(c2ccc(Cl)cc2)CCC1 | {
"ESOL (logS)": -6.592550400000001,
"LogP": 2.0806,
"Molecular Weight": 344.80200000000013,
"QED": 0.8671242825833062
} | C17H17ClN4O2 | ['[6*]C(N)=O', '[14*]c1nccnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C(Nc1ccc(F)c(F)c1)c1ccc(Cn2cncn2)cc1 | {
"ESOL (logS)": -6.218476,
"LogP": 2.8569000000000004,
"Molecular Weight": 314.295,
"QED": 0.8053419425291406
} | C16H12F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=S(=O)(c1ccc(NC2CCC2)cc1)C(F)F | {
"ESOL (logS)": -5.823815600000001,
"LogP": 2.6473000000000013,
"Molecular Weight": 261.29299999999995,
"QED": 0.9059300803587002
} | C11H13F2NO2S | ['[16*]c1ccc(S(=O)(=O)C(F)F)cc1', '[5*]N[5*]', '[15*]C1CCC1'] | [['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']]] |
Nc1ncccc1C(=O)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -4.582656399999999,
"LogP": 2.9349000000000007,
"Molecular Weight": 281.23699999999997,
"QED": 0.8888878040477903
} | C13H10F3N3O | ['[16*]c1cccnc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1N', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccnc(NC(=O)CC(C)c2ccccc2OC)c1 | {
"ESOL (logS)": -7.847812600000001,
"LogP": 3.2311000000000014,
"Molecular Weight": 300.35800000000006,
"QED": 0.8894471411224157
} | C17H20N2O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C(=O)CC([8*])C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)CCC(N)=O)CC1 | {
"ESOL (logS)": -6.805318000000001,
"LogP": 2.3566199999999995,
"Molecular Weight": 340.42700000000013,
"QED": 0.8749342795387359
} | C19H24N4O2 | ['[16*]c1ccccc1C', '[14*]c1[nH]ncc1[16*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CCC(N)=O'] | [['[1*]C(=O)CCC(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1[nH]ncc1[16*]', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[16*]c1ccccc1C', '[14*]c1[nH]ncc1[16*]', ['16', '16']]] |
Cc1ccc(CNC(=O)c2cccc(Oc3cc(-c4cccc(F)c4)ncn3)c2)cc1 | {
"ESOL (logS)": -9.860857000000003,
"LogP": 5.313420000000004,
"Molecular Weight": 413.45200000000006,
"QED": 0.46506801041954315
} | C25H20FN3O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cc([14*])ncn1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1cc([14*])ncn1', '[... |
Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1 | {
"ESOL (logS)": -3.9984794000000003,
"LogP": 2.3974,
"Molecular Weight": 252.27700000000004,
"QED": 0.6121762240374408
} | C14H12N4O | ['[14*]c1n[nH]c2ccc(N)cc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc(N)cc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ncsc1C(=O)Nc1nnc(C(C)(C)c2ccccc2)s1 | {
"ESOL (logS)": -6.918851600000001,
"LogP": 3.8812200000000026,
"Molecular Weight": 344.465,
"QED": 0.779693701858649
} | C16H16N4OS2 | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[8*]C([8*])(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CCCOc1cccc(CNC(=O)CN2CCN(C(C)=O)CC2)c1 | {
"ESOL (logS)": -7.5483693999999995,
"LogP": 1.2556999999999998,
"Molecular Weight": 333.4320000000001,
"QED": 0.8158684202791046
} | C18H27N3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['... |
COc1cc(OC)c(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC | {
"ESOL (logS)": -8.114101600000003,
"LogP": 3.730400000000003,
"Molecular Weight": 454.5080000000002,
"QED": 0.5343420765543707
} | C22H22N4O5S | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[5*]N1c2ccccc2-c2nnc([14*])nc2OC1[13*]', '[11*]SC', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N1c2ccccc2-c2nnc([14*])nc2OC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[11*]SC', '[5*]N1c2ccccc2-c2nnc([14*])nc2OC1[13*]', ['11', '14']... |
CCNC(=O)CCC(=O)NC1(c2ccccc2)CCCCC1 | {
"ESOL (logS)": -7.704446600000002,
"LogP": 2.8785000000000016,
"Molecular Weight": 302.4180000000002,
"QED": 0.8486538508691982
} | C18H26N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1ccccc1 | {
"ESOL (logS)": -8.3815094,
"LogP": 3.802100000000002,
"Molecular Weight": 317.77200000000005,
"QED": 0.8243776872831692
} | C17H16ClNO3 | ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([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*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)CCN[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 | {
"ESOL (logS)": -12.296810600000004,
"LogP": 6.592200000000006,
"Molecular Weight": 469.63300000000027,
"QED": 0.3042151737049514
} | C29H35N5O | ['[4*]CCC(C)C', '[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', '[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[15*][C@H]1CC[C@@H]([15*])CC1', ['9', '15']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1... |
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1 | {
"ESOL (logS)": -5.0911634,
"LogP": 1.6237599999999996,
"Molecular Weight": 366.4830000000002,
"QED": 0.8153604150842565
} | C18H26N2O4S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
COCCN(CC(=O)N(C)C)C(=O)C1(c2cccc(F)c2)CCC1 | {
"ESOL (logS)": -8.0484014,
"LogP": 1.8106000000000002,
"Molecular Weight": 336.4070000000001,
"QED": 0.762988701615274
} | C18H25FN2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[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']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccc... |
O=S(=O)(N1CCOCC1)N1CCCCC1Cc1ccc(F)cc1 | {
"ESOL (logS)": -5.858914199999999,
"LogP": 1.7996999999999994,
"Molecular Weight": 342.436,
"QED": 0.8383329988905526
} | C16H23FN2O3S | ['[13*]C1CCCCN1S(=O)(=O)N1CCOCC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[13*]C1CCCCN1S(=O)(=O)N1CCOCC1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(Sc1cc(C#N)ccn1)C(=O)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.560874600000001,
"LogP": 3.350780000000001,
"Molecular Weight": 319.336,
"QED": 0.8777435142076256
} | C15H11F2N3OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1cc(C#N)ccn1', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc(C#N)ccn1', ['11', '14']]] |
O=C(/C=C/c1c2ccccc2cc2ccccc12)NC(Cc1ccccc1)C(=O)NO | {
"ESOL (logS)": -9.099565600000002,
"LogP": 4.239100000000003,
"Molecular Weight": 410.4730000000001,
"QED": 0.19255686677696007
} | C26H22N2O3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1c2ccccc2cc2ccccc12', '[5*]N[5*]', '[4*]C(C[8*])C(=O)NO', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1c2ccccc2cc2ccccc12', ['7', '7']], ['[4*]C(C[8*])C(=O)NO', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C2=CCN(C(=O)c3ccc(N(C)C)nc3)CC2)cc1 | {
"ESOL (logS)": -6.572013600000002,
"LogP": 3.085700000000002,
"Molecular Weight": 337.42300000000006,
"QED": 0.860018336156596
} | C20H23N3O2 | ['[3*]OC', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['1', '5']], ['[3*]OC', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['3', '16']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CCCCCC(=O)c1nc2ncccc2o1 | {
"ESOL (logS)": -6.510241200000001,
"LogP": 2.985800000000002,
"Molecular Weight": 218.256,
"QED": 0.5714756563571027
} | C12H14N2O2 | ['[6*]C(=O)CCCCC', '[14*]c1nc2ncccc2o1'] | [['[6*]C(=O)CCCCC', '[14*]c1nc2ncccc2o1', ['6', '14']]] |
N[C@H]1Cc2cn(-c3ccccc3C(F)(F)F)nc2N(O)C1=O | {
"ESOL (logS)": -2.9968771999999992,
"LogP": 1.4967000000000001,
"Molecular Weight": 312.251,
"QED": 0.7815755432224262
} | C13H11F3N4O2 | ['[9*]n1cc2c(n1)N(O)C(=O)[C@@H](N)C2', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cc2c(n1)N(O)C(=O)[C@@H](N)C2', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(CC#N)Sc1ccccc1NC(=O)NCCCO | {
"ESOL (logS)": -8.0054418,
"LogP": 2.5847800000000007,
"Molecular Weight": 293.3920000000001,
"QED": 0.5326124760774177
} | C14H19N3O2S | ['[4*]C(C)CC#N', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2c(=O)[nH]1 | {
"ESOL (logS)": -5.6717484,
"LogP": 3.143320000000001,
"Molecular Weight": 316.36400000000003,
"QED": 0.6313371742465745
} | C19H16N4O | ['[16*]c1ccc2nc(C)[nH]c(=O)c2c1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccc2nc(C)[nH]c(=O)c2c1', '[9*]n1cc([16*])cn1', ['16', '16']]] |
CC(C)(C)OC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | {
"ESOL (logS)": -11.633055800000001,
"LogP": 2.5234000000000005,
"Molecular Weight": 428.5990000000001,
"QED": 0.29868982083243256
} | C20H36N4O4S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[13*][C@@H]1SC[C@@H]2NC(=O)N[C@@H]21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC[8*]', '[13*][C@@H]1SC[C@@H]2NC(=O)N[... |
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cc(-c4ccccc4)no3)CC2)c2ccccc21 | {
"ESOL (logS)": -6.792470200000002,
"LogP": 3.686900000000003,
"Molecular Weight": 452.5360000000002,
"QED": 0.6539597818118197
} | C23H24N4O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCC2(CC1)CN([5*])c1ccccc12', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])c1ccccc12', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC2(CC1)CN([5*])c1ccccc12', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1cc2c3c([nH]c2cc1S(=O)(=O)NC1CC1)CCCC3=O | {
"ESOL (logS)": -6.225735000000002,
"LogP": 2.6900000000000013,
"Molecular Weight": 332.4250000000002,
"QED": 0.9032798511970938
} | C17H20N2O3S | ['[8*]CC', '[12*]S(=O)(=O)c1cc2[nH]c3c(c2cc1[16*])C(=O)CCC3', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2[nH]c3c(c2cc1[16*])C(=O)CCC3', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC', '[12*]S(=O)(=O)c1cc2[nH]c3c(c2cc1[16*])C(=O)CCC3', ['8', '16']]] |
COc1ccccc1N1CC(C(=O)Oc2ccc(C)cc2C)CC1=O | {
"ESOL (logS)": -6.700664400000002,
"LogP": 3.2705400000000022,
"Molecular Weight": 339.3910000000001,
"QED": 0.6336046827586234
} | C20H21NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1Cl)NO | {
"ESOL (logS)": -10.523511200000002,
"LogP": 4.131600000000002,
"Molecular Weight": 454.9360000000001,
"QED": 0.2694784712370549
} | C18H16ClFN4O3S2 | ['[4*]CCCCC(=O)NO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[14*]c1nccs1', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[14*]c1nc([14*])c([14*])s1', '[14*]c1nccs1', ['14', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(F)cc1Cl', ['14', '16']]] |
Cc1cnc(C)c(N2CCC3(CC2)CNC(=O)C3)n1 | {
"ESOL (logS)": -2.6200763999999994,
"LogP": 1.1999399999999996,
"Molecular Weight": 260.34099999999995,
"QED": 0.8240450804679651
} | C14H20N4O | ['[14*]c1nc(C)cnc1C', '[5*]N1CCC2(CC1)CNC(=O)C2'] | [['[5*]N1CCC2(CC1)CNC(=O)C2', '[14*]c1nc(C)cnc1C', ['5', '14']]] |
O=C(Cc1cccc(Br)c1)c1c[nH]c2cccc(Cl)c12 | {
"ESOL (logS)": -7.245283400000001,
"LogP": 5.009200000000002,
"Molecular Weight": 348.627,
"QED": 0.663125653461927
} | C16H11BrClNO | ['[6*]C(=O)C[8*]', '[16*]c1cccc(Br)c1', '[16*]c1c[nH]c2cccc(Cl)c12'] | [['[6*]C(=O)C[8*]', '[16*]c1c[nH]c2cccc(Cl)c12', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
Cc1cc(C)cc(OCCNC(=O)c2ccc3nccnc3c2)c1 | {
"ESOL (logS)": -7.127483200000001,
"LogP": 3.055440000000001,
"Molecular Weight": 321.38000000000005,
"QED": 0.7336478903908037
} | C19H19N3O2 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1', ['6', '16']]] |
CSc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 | {
"ESOL (logS)": -8.437848000000002,
"LogP": 3.5103000000000026,
"Molecular Weight": 388.4450000000002,
"QED": 0.3240711984787441
} | C19H20N2O5S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCOCC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']... |
CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C... | {
"ESOL (logS)": -111.82363279999971,
"LogP": -17.014000000000337,
"Molecular Weight": 4153.943999999989,
"QED": 0.015272340223422186
} | C183H323N57O52 | ['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[1... | [['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O',... |
Cc1ccc(NC2=NCCN2)nc1 | {
"ESOL (logS)": -1.7560882000000002,
"LogP": 0.7611199999999998,
"Molecular Weight": 176.22300000000004,
"QED": 0.6638622063460028
} | C9H12N4 | ['[14*]c1ccc(C)cn1', '[5*]NC1=NCCN1'] | [['[5*]NC1=NCCN1', '[14*]c1ccc(C)cn1', ['5', '14']]] |
COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O | {
"ESOL (logS)": -5.078204600000001,
"LogP": 2.9824000000000015,
"Molecular Weight": 258.27299999999997,
"QED": 0.7401150320787381
} | C15H14O4 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1cc(O)cc(O)c1'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1cc(O)cc(O)c1', ['7', '7']]] |
O=C(NC(c1ccccc1)c1ccsc1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1 | {
"ESOL (logS)": -12.277146600000005,
"LogP": 6.051500000000005,
"Molecular Weight": 489.4680000000003,
"QED": 0.4188927533467531
} | C25H26Cl2N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccsc1', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc... |
Cc1cc(S(=O)(=O)N2CCOCC2C2CC2)ccc1F | {
"ESOL (logS)": -4.936255999999999,
"LogP": 1.9336199999999997,
"Molecular Weight": 299.36699999999996,
"QED": 0.8566207719126896
} | C14H18FNO3S | ['[12*]S(=O)(=O)c1ccc(F)c(C)c1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[5*]N1CCOCC1[13*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1', ['5', '12']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
C=Cc1nc2c(C(=O)OC)ccc(-c3cccs3)n2n1 | {
"ESOL (logS)": -5.2520956000000005,
"LogP": 2.8874000000000013,
"Molecular Weight": 285.328,
"QED": 0.6942859325387506
} | C14H11N3O2S | ['[14*]c1ccc([16*])c2nc(C=C)nn12', '[1*]C([6*])=O', '[3*]OC', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c2nc(C=C)nn12', ['6', '16']], ['[14*]c1ccc([16*])c2nc(C=C)nn12', '[14*]c1cccs1', ['14', '14']]] |
Cc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)ns1 | {
"ESOL (logS)": -6.014538800000001,
"LogP": 3.7156400000000014,
"Molecular Weight": 334.788,
"QED": 0.7891445501677278
} | C14H11ClN4O2S | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[14*]c1nsc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1ccccc1OCC(=O)NCC(O)c1cccn1C | {
"ESOL (logS)": -6.655887,
"LogP": 1.56212,
"Molecular Weight": 288.34700000000004,
"QED": 0.8476898364015824
} | C16H20N2O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1cccn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1cccn1C', ['8', '14']]] |
COc1cc(OC)cc(C(=O)NCCCn2nccc2C)c1 | {
"ESOL (logS)": -7.783001,
"LogP": 2.0288199999999996,
"Molecular Weight": 303.362,
"QED": 0.7948928501633428
} | C16H21N3O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1nccc1C', ['8', '9']]] |
CCOc1ccc(Cl)cc1CCNC(=O)Cc1cc(C)on1 | {
"ESOL (logS)": -8.541318,
"LogP": 2.9365200000000007,
"Molecular Weight": 322.79200000000003,
"QED": 0.8509113457939349
} | C16H19ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
Cc1ccc(C2COCCN2Cc2cnc(-c3ccccn3)s2)o1 | {
"ESOL (logS)": -6.839315800000001,
"LogP": 3.6800200000000025,
"Molecular Weight": 341.43600000000004,
"QED": 0.7244235240830617
} | C18H19N3O2S | ['[14*]c1ccc(C)o1', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccc(C)o1', ['13', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
COc1cc(C)c(C(C)NC(=O)Nc2cc(C)nn2C)cc1OC | {
"ESOL (logS)": -6.989114000000001,
"LogP": 2.936840000000001,
"Molecular Weight": 332.4040000000001,
"QED": 0.8823539119145571
} | C17H24N4O3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc(C)nn1C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[4*]C([8*])C', '[16*]c1c... |
CC(OCC(F)(F)F)C(=O)Nc1c(C(N)=O)oc2ccccc12 | {
"ESOL (logS)": -6.727312400000001,
"LogP": 2.4376000000000007,
"Molecular Weight": 330.26200000000006,
"QED": 0.8801355855421837
} | C14H13F3N2O4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']]] |
Cn1cnc2cc(C(=O)NCc3ccnc(OC(C)(C)C)c3)ccc21 | {
"ESOL (logS)": -6.439776200000002,
"LogP": 3.0756000000000014,
"Molecular Weight": 338.41100000000006,
"QED": 0.7936095715868542
} | C19H22N4O2 | ['[16*]c1ccc2c(c1)ncn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)ncn2C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
OC[C@@H]1OC(n2cnc3c(NCCCCCNc4ncnc5c4ncn5C4O[C@H](CO)[C@@H](O)[C@H]4O)ncnc32)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -9.406654800000002,
"LogP": -2.1166999999999963,
"Molecular Weight": 602.6090000000003,
"QED": 0.08071526316177234
} | C25H34N10O8 | ['[8*]CO', '[13*]C1O[C@@H]([13*])[C@H](O)[C@@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*]C1O[C@@H]([13*])[C@H](O)[C@@H]1O', ['8', '13']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['... |
Cc1cc(C(=O)N(C)CC(=O)N(C)C)c(C)n1C1CCCCC1 | {
"ESOL (logS)": -6.327898000000001,
"LogP": 2.770340000000001,
"Molecular Weight": 319.4490000000002,
"QED": 0.8564514821660647
} | C18H29N3O2 | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CCCCC1', ['9', '15']]] |
CCc1ccc(-n2cc(CNC(=O)C(=O)c3cc4ccccc4[nH]3)nn2)cc1 | {
"ESOL (logS)": -7.903542199999999,
"LogP": 2.8101000000000003,
"Molecular Weight": 373.416,
"QED": 0.4014668642552853
} | C21H19N5O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cc(/C=C/c2cc(O)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 | {
"ESOL (logS)": -7.778213600000004,
"LogP": 5.543200000000006,
"Molecular Weight": 433.5480000000003,
"QED": 0.47402049044208955
} | C27H31NO4 | ['[3*]OC', '[7*]=Cc1cc([16*])c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2', '[7*]=Cc1cc(O)c2cc[nH]c2c1'] | [['[3*]OC', '[7*]=Cc1cc([16*])c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2', ['3', '16']], ['[7*]=Cc1cc([16*])c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2', '[7*]=Cc1cc(O)c2cc[nH]c2c1', ['7', '7']]] |
O=C(CNc1nc(O)cc(C(F)(F)F)n1)N1CCCCC1 | {
"ESOL (logS)": -4.5084884,
"LogP": 1.6254,
"Molecular Weight": 304.2720000000001,
"QED": 0.887077177337291
} | C12H15F3N4O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(O)nc([14*])n1', '[8*]C(F)(F)F', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(O)nc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1cc(O)nc([14*])n1', ['8', '14']]] |
CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C | {
"ESOL (logS)": -24.806843899999997,
"LogP": -0.7854299999999963,
"Molecular Weight": 1052.2039999999997,
"QED": 0.018845325048333316
} | C52H69N13O11 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', ... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@... |
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