smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -9.0197754,
"LogP": 2.5568,
"Molecular Weight": 438.5470000000002,
"QED": 0.6748957203724272
} | C25H31FN4O2 | ['[6*]C(N)=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCCC[4*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['6', '13']]] |
O=C(O)CCCN1C(=O)C2C3CCC(O3)C2C1=O | {
"ESOL (logS)": -4.048742799999999,
"LogP": 0.013599999999999834,
"Molecular Weight": 253.254,
"QED": 0.7135893269194205
} | C12H15NO5 | ['[8*]CCCC(=O)O', '[10*]N1C(=O)C2C3CCC(O3)C2C1=O'] | [['[8*]CCCC(=O)O', '[10*]N1C(=O)C2C3CCC(O3)C2C1=O', ['8', '10']]] |
O=C(Nc1ccnn1-c1ccncc1)c1ncccc1C(F)(F)F | {
"ESOL (logS)": -5.578334600000001,
"LogP": 2.9334000000000007,
"Molecular Weight": 333.273,
"QED": 0.7997583226971828
} | C15H10F3N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[16*]c1ccncc1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1nccc1[14*]', '[16*]c1ccncc1', ['9', '16']]] |
Cc1nc(C)c(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c(=O)[nH]1 | {
"ESOL (logS)": -5.7334614,
"LogP": 1.6521400000000002,
"Molecular Weight": 358.4860000000001,
"QED": 0.8885746403579192
} | C20H30N4O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
C=CCc1ccc(O)c(OC)c1 | {
"ESOL (logS)": -4.2215238,
"LogP": 2.1292999999999997,
"Molecular Weight": 164.20399999999995,
"QED": 0.6932796632293876
} | C10H12O2 | ['[8*]CC=C', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]CC=C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CC[C@@H](C)NC(=O)Cn1ncn2c(cc3sccc32)c1=O | {
"ESOL (logS)": -5.2491270000000005,
"LogP": 1.6253999999999997,
"Molecular Weight": 304.37500000000006,
"QED": 0.7962326385956305
} | C14H16N4O2S | ['[4*][C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncn2c(cc3sccc32)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncn2c(cc3sccc32)c1=O', ['8', '9']]] |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(F)cc1F | {
"ESOL (logS)": -7.504585200000002,
"LogP": 3.325800000000002,
"Molecular Weight": 365.37600000000003,
"QED": 0.8111982363919862
} | C19H21F2NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
COc1ccc(OC)c(NC(C)c2cccnc2)c1 | {
"ESOL (logS)": -6.872887200000002,
"LogP": 3.2719000000000023,
"Molecular Weight": 258.321,
"QED": 0.8934906200709508
} | C15H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1C(=O)C1CC1 | {
"ESOL (logS)": -7.617248800000002,
"LogP": 3.5385000000000026,
"Molecular Weight": 459.99900000000025,
"QED": 0.701236562894056
} | C23H26ClN3O3S | ['[5*]N1c2ccc(S([12*])(=O)=O)cc2CC1C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1c2ccc(S([12*])(=O)=O)cc2CC1C', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[5*]N1c2ccc(S([12*])(=O)=O)cc2CC1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1cccc(C)c1OCC(=O)NCCc1c(O)n[nH]c1C | {
"ESOL (logS)": -6.819148199999999,
"LogP": 1.7782599999999997,
"Molecular Weight": 303.36199999999997,
"QED": 0.7588617796939139
} | C16H21N3O3 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(O)n[nH]c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c(O)n[nH]c1C', ['8', '16']]] |
Nc1ncc(-c2ccoc2)c2cc(-c3csc4cnccc34)oc12 | {
"ESOL (logS)": -6.041327400000002,
"LogP": 4.946700000000002,
"Molecular Weight": 333.37200000000007,
"QED": 0.4944912626462854
} | C18H11N3O2S | ['[14*]c1cc2c([16*])cnc(N)c2o1', '[16*]c1ccoc1', '[16*]c1csc2cnccc12'] | [['[14*]c1cc2c([16*])cnc(N)c2o1', '[16*]c1csc2cnccc12', ['14', '16']], ['[14*]c1cc2c([16*])cnc(N)c2o1', '[16*]c1ccoc1', ['16', '16']]] |
CCOC(=O)C1CC(=O)N(c2ccc(NC(=O)CC)cc2)C1 | {
"ESOL (logS)": -6.326138200000001,
"LogP": 1.9511,
"Molecular Weight": 304.34600000000006,
"QED": 0.8436466930634101
} | C16H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
NC(=O)COc1cccc(CNC(=O)Cc2cccc(F)c2F)c1 | {
"ESOL (logS)": -7.826110399999999,
"LogP": 1.6877999999999997,
"Molecular Weight": 334.322,
"QED": 0.8083439737210445
} | C17H16F2N2O3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
NC(=O)/N=c1/[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@@H]2COCCN2C1 | {
"ESOL (logS)": -6.7719448000000035,
"LogP": 4.214800000000003,
"Molecular Weight": 525.5840000000003,
"QED": 0.409678893656458
} | C30H28FN5O3 | ['[7*]=Cc1ccc2c(c1)[nH]/c(=N/C(N)=O)n2[9*]', '[7*]=C1c2ccccc2COc2cc(F)ccc21', '[15*][C@H]1C[C@@H]2COCCN2C1'] | [['[7*]=Cc1ccc2c(c1)[nH]/c(=N/C(N)=O)n2[9*]', '[7*]=C1c2ccccc2COc2cc(F)ccc21', ['7', '7']], ['[7*]=Cc1ccc2c(c1)[nH]/c(=N/C(N)=O)n2[9*]', '[15*][C@H]1C[C@@H]2COCCN2C1', ['9', '15']]] |
O=C(NCCOc1ccccc1)OC1C(=O)c2cc(Br)ccc2OC1c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -9.956141800000005,
"LogP": 4.668000000000004,
"Molecular Weight": 526.3390000000002,
"QED": 0.46718872642425374
} | C25H20BrNO7 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[13*]C1Oc2ccc(Br)cc2C(=O)C1[15*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1Oc2ccc(Br)cc2C(=O)C1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[13*]C1Oc2ccc(Br)cc2C(=O)C1[15*]', '[1... |
CCOc1cc(C)nc(N2CCN(C(=O)c3ccoc3)CC2)n1 | {
"ESOL (logS)": -5.461083800000001,
"LogP": 1.73912,
"Molecular Weight": 316.36100000000005,
"QED": 0.8553876199991629
} | C16H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
Cc1ccc(-c2csc(C(N)C(C)O)n2)c(C)c1 | {
"ESOL (logS)": -5.0594938,
"LogP": 2.8075400000000013,
"Molecular Weight": 262.378,
"QED": 0.89388905248504
} | C14H18N2OS | ['[16*]c1ccc(C)cc1C', '[14*]c1csc([14*])n1', '[8*]C(N)C(C)O'] | [['[8*]C(N)C(C)O', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1C', ['14', '16']]] |
CC(=O)NC1CCCN(C(=O)NC2CCN(c3ccccc3)CC2)C1 | {
"ESOL (logS)": -5.1039108,
"LogP": 1.9655,
"Molecular Weight": 344.4590000000001,
"QED": 0.8810158799941775
} | C19H28N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CC(C)(C)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1 | {
"ESOL (logS)": -5.1428373999999994,
"LogP": 1.3803999999999998,
"Molecular Weight": 333.41700000000003,
"QED": 0.6471032279155623
} | C15H19N5O2S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncc(=O)n1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncc(=O)n1N', ['11', '14']]] |
Cc1ccc(CC(=O)NCCc2cccs2)cn1 | {
"ESOL (logS)": -6.372584,
"LogP": 2.35292,
"Molecular Weight": 260.362,
"QED": 0.8963598392368475
} | C14H16N2OS | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cc1ccc(C(N)=O)cc1NCc1cccc(OCc2ccccn2)c1 | {
"ESOL (logS)": -9.096404200000002,
"LogP": 3.6800200000000025,
"Molecular Weight": 347.41800000000006,
"QED": 0.6833639263782525
} | C21H21N3O2 | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*... |
Fc1ccccc1CCNCc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -8.069589600000002,
"LogP": 4.464800000000003,
"Molecular Weight": 298.188,
"QED": 0.8033370567215475
} | C15H14Cl2FN | ['[16*]c1ccccc1F', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CC(C)(C)c1cccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)c1 | {
"ESOL (logS)": -8.393403600000003,
"LogP": 5.564600000000003,
"Molecular Weight": 421.8880000000001,
"QED": 0.4474314128397741
} | C22H20ClN5O2 | ['[8*]C(C)(C)C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1noc2c([16*])c(Cl)ccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1noc2c([16*])c(Cl)ccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc2c([16*])c(Cl)ccc12', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1cccc([16*])c1', ['8', '16']... |
Cc1ccc(-n2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1 | {
"ESOL (logS)": -9.010899000000002,
"LogP": 3.0788200000000012,
"Molecular Weight": 556.6520000000003,
"QED": 0.3415725032412859
} | C28H28N8O3S | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1[14*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[12*]S(=... |
Cc1ccc(CNC(=O)c2ccc(=O)n(C)n2)c(OCC2CC2)c1 | {
"ESOL (logS)": -7.0525184,
"LogP": 1.8075199999999998,
"Molecular Weight": 327.3840000000002,
"QED": 0.8780166371996058
} | C18H21N3O3 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8',... |
C#CCOc1ccc(NC(=O)c2cc(OC)c(OC)cc2C)cc1 | {
"ESOL (logS)": -8.0314644,
"LogP": 3.2765200000000023,
"Molecular Weight": 325.36400000000003,
"QED": 0.8282575021947932
} | C19H19NO4 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', ... |
CCC1=CC2CC(C(=O)OC)C1(N(C)C)C2=O | {
"ESOL (logS)": -3.9067037999999994,
"LogP": 1.015,
"Molecular Weight": 237.29899999999995,
"QED": 0.5427889433208816
} | C13H19NO3 | ['[15*]C1CC2C=C(CC)C1([15*])C2=O', '[1*]C([6*])=O', '[3*]OC', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N(C)C', '[15*]C1CC2C=C(CC)C1([15*])C2=O', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC2C=C(CC)C1([15*])C2=O', ['6', '15']]] |
CC(=O)c1ccc(S(=O)(=O)Cc2ccccc2C#N)cc1 | {
"ESOL (logS)": -6.114887600000001,
"LogP": 2.7347800000000015,
"Molecular Weight": 299.351,
"QED": 0.8134589458836318
} | C16H13NO3S | ['[6*]C(C)=O', '[8*]CS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1C#N'] | [['[6*]C(C)=O', '[8*]CS(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]CS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1C#N', ['8', '16']]] |
CC#CC(=O)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1 | {
"ESOL (logS)": -3.2472570000000003,
"LogP": 1.7133999999999998,
"Molecular Weight": 309.3250000000001,
"QED": 0.8144823965634046
} | C17H15N3O3 | ['[1*]C(=O)C#CC', '[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C#CC', '[5*]N1CCc2[nH]nc([14*])c2C1', ['1', '5']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(O[C@H]2C3CC4CC2C[C@](Cl)(C4)C3)cc1F | {
"ESOL (logS)": -9.432060000000003,
"LogP": 3.9483000000000033,
"Molecular Weight": 483.0050000000002,
"QED": 0.6228216114309482
} | C23H28ClFN2O4S | ['[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCC1', '[16*]c1cc([16*])c(F)cc1[16*]', '[15*]C1CC1', '[3*]O[3*]', '[15*][C@H]1C2CC3CC1C[C@](Cl)(C3)C2'] | [['[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCC1', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C2CC3CC1C[C@](Cl)(C3)C2', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(F)cc1[16*]', ['6', '16']], ['[15*]C1CC1', '[16*]c1cc([16*])c(F)cc1[16*]', ['15', '16']]] |
O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.659500400000001,
"LogP": 3.4619000000000018,
"Molecular Weight": 313.307,
"QED": 0.8015825836314634
} | C17H13F2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(Nc1ccccc1)c1c[nH]c2c(ccc3ccccc32)c1=O | {
"ESOL (logS)": -5.4831008000000026,
"LogP": 3.933600000000002,
"Molecular Weight": 314.34400000000005,
"QED": 0.5506154897045222
} | C20H14N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1c[nH]c2c(ccc3ccccc32)c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2c(ccc3ccccc32)c1=O', ['6', '16']]] |
O=C(NCCC(=O)N1CCc2ccccc21)c1ccn2ccsc12 | {
"ESOL (logS)": -6.281704,
"LogP": 2.710000000000001,
"Molecular Weight": 339.4200000000001,
"QED": 0.7945067199336698
} | C18H17N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCc2ccccc21', '[16*]c1ccn2ccsc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn2ccsc12', ['6', '16']]] |
COc1ccc2c(c1)C1(CC2)NC(=O)NC1=O | {
"ESOL (logS)": -2.1158247999999995,
"LogP": 0.6760999999999998,
"Molecular Weight": 232.23899999999998,
"QED": 0.6994281171152108
} | C12H12N2O3 | ['[3*]OC', '[16*]c1ccc2c(c1)C1(CC2)NC(=O)NC1=O'] | [['[3*]OC', '[16*]c1ccc2c(c1)C1(CC2)NC(=O)NC1=O', ['3', '16']]] |
O=C(CSc1ccccc1)NCC(=O)NC1CC1 | {
"ESOL (logS)": -6.328275,
"LogP": 1.1735,
"Molecular Weight": 264.35,
"QED": 0.7584232758552755
} | C13H16N2O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | {
"ESOL (logS)": -11.930462200000008,
"LogP": 4.961100000000006,
"Molecular Weight": 618.8660000000006,
"QED": 0.18017653856292065
} | C31H46N4O5S2 | ['[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*... |
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 | {
"ESOL (logS)": -9.1826602,
"LogP": 2.5958000000000006,
"Molecular Weight": 471.5010000000002,
"QED": 0.6718243209092013
} | C21H24F3N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']... |
CCCCCCc1ccc(-c2ccc(C(=O)N3CC(CN)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1 | {
"ESOL (logS)": -20.841783000000007,
"LogP": 2.7685000000000084,
"Molecular Weight": 899.9399999999999,
"QED": 0.07572395333386243
} | C48H70BN7O9 | ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC([15*])C[C@H]1[13*]', '[8*]CN', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[4*][C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H... | [['[1*]C([6*])=O', '[5*]N1CC([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]... |
CCOCCN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -6.7959236,
"LogP": 1.3378199999999998,
"Molecular Weight": 312.4350000000001,
"QED": 0.7439032602913744
} | C15H24N2O3S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
Cc1noc(-c2ccc(SCC(=O)NC3CCCCC3)nc2)n1 | {
"ESOL (logS)": -7.017102400000002,
"LogP": 2.981020000000002,
"Molecular Weight": 332.4290000000001,
"QED": 0.8478659504886016
} | C16H20N4O2S | ['[14*]c1nc(C)no1', '[14*]c1ccc([16*])cn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']], ['[14*]c1nc(C)no1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
Cc1nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2s1 | {
"ESOL (logS)": -5.961903800000001,
"LogP": 3.544620000000002,
"Molecular Weight": 322.386,
"QED": 0.8020930227621705
} | C14H11FN2O2S2 | ['[12*]S(=O)(=O)c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2nc(C)sc2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COC(=O)c1ccc(C(C)Sc2nnnn2C(C)C)o1 | {
"ESOL (logS)": -6.416129400000001,
"LogP": 2.4869000000000003,
"Molecular Weight": 296.3520000000001,
"QED": 0.6187641220873488
} | C12H16N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C([8*])C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])C', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(Nc1cccnc1)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 | {
"ESOL (logS)": -10.650544400000003,
"LogP": 4.697600000000004,
"Molecular Weight": 526.6220000000002,
"QED": 0.3228942957266915
} | C28H26N6O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '... |
C#CCOC(=O)c1cc(C(C)C)nc2c1c(=O)[nH]c(=O)n2CCC | {
"ESOL (logS)": -6.0071732,
"LogP": 1.4082,
"Molecular Weight": 329.3560000000001,
"QED": 0.6609766033206556
} | C17H19N3O4 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c(=O)[nH]c(=O)c2c([16*])cc([14*])nc21', '[8*]C(C)C', '[8*]CCC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c(=O)c2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]CCC', '[9*]n1c(=O)[nH]c(=O)c2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1c(=O)[nH]c(=O)c2c([16*])cc([14*])nc21', ['8', '14']]] |
Cc1ccc(C(=O)/C=C/c2ccc(/C=N/NC(=O)c3ccncc3)cc2)c(C)c1 | {
"ESOL (logS)": -9.073213400000002,
"LogP": 4.358440000000003,
"Molecular Weight": 383.4510000000001,
"QED": 0.2975277107052093
} | C24H21N3O2 | ['[16*]c1ccc(C)cc1C', '[6*]C(=O)C=[7*]', '[6*]C(=O)N/N=C/c1ccc(C=[7*])cc1', '[16*]c1ccncc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[6*]C(=O)N/N=C/c1ccc(C=[7*])cc1', '[16*]c1ccncc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[6*]C(=O)N/N=C/c1ccc(C=[7*])cc1', ['7', '7']]] |
Cc1nonc1OCCNC(=O)c1ccc(-c2cc[nH]n2)cc1 | {
"ESOL (logS)": -6.688025,
"LogP": 1.5769199999999997,
"Molecular Weight": 313.317,
"QED": 0.6691955839198879
} | C15H15N5O3 | ['[14*]c1nonc1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nonc1C', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C#CCNC(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -2.8444339999999997,
"LogP": 0.9212800000000001,
"Molecular Weight": 184.19799999999998,
"QED": 0.6947094542689716
} | C11H8N2O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
CC1c2cccn2CCN1S(=O)(=O)N1CCCCCC1 | {
"ESOL (logS)": -4.216893800000001,
"LogP": 1.9855,
"Molecular Weight": 297.4240000000001,
"QED": 0.8377676198694233
} | C14H23N3O2S | ['CC1c2cccn2CCN1S(=O)(=O)N1CCCCCC1'] | [] |
COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1CCOC[C@@H]1N1CCCC1 | {
"ESOL (logS)": -7.8925522000000035,
"LogP": 3.4190000000000023,
"Molecular Weight": 418.48100000000034,
"QED": 0.7430141101339991
} | C19H25F3N2O3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(F)(F)F', '[11*]SC', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCOC[C@@H]1[15*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCOC[C@@H]1[15*]', ['5', '15']], ['[5*]N1CCCC1', '[15*][C@@H]1CCOC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[1... |
CN(Cc1ncc[nH]1)C(=O)c1cc(COc2c(F)cccc2F)on1 | {
"ESOL (logS)": -7.6355888,
"LogP": 2.527100000000001,
"Molecular Weight": 348.30899999999997,
"QED": 0.7399341429306945
} | C16H14F2N4O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ncc[nH]1', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)cccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', [... |
CC(C)Oc1ccc(C#N)cc1NC(=O)C1CC=CC1 | {
"ESOL (logS)": -6.259671800000001,
"LogP": 3.250180000000001,
"Molecular Weight": 270.332,
"QED": 0.8541447286105849
} | C16H18N2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
CC(=C1C(=O)c2ccccc2C1=O)N1CC[C@H]2CCCN2C1 | {
"ESOL (logS)": -3.7078300000000004,
"LogP": 2.467200000000001,
"Molecular Weight": 296.37,
"QED": 0.5894881711395694
} | C18H20N2O2 | ['[7*]=C(C)N1CC[C@H]2CCCN2C1', '[7*]=C1C(=O)c2ccccc2C1=O'] | [['[7*]=C(C)N1CC[C@H]2CCCN2C1', '[7*]=C1C(=O)c2ccccc2C1=O', ['7', '7']]] |
CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCCC1 | {
"ESOL (logS)": -5.725789000000002,
"LogP": 1.7683000000000002,
"Molecular Weight": 334.8000000000002,
"QED": 0.9121895233999902
} | C13H16ClFN2O3S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', '[5*]N1CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', ['5', '12']]] |
COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(Br)cc3)ccc2S(N)(=O)=O)c1 | {
"ESOL (logS)": -10.949961800000002,
"LogP": 3.945000000000002,
"Molecular Weight": 521.3890000000001,
"QED": 0.46395034702390187
} | C22H21BrN2O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', ['5', '16... |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)N[C@@]21C | {
"ESOL (logS)": -7.429517800000002,
"LogP": 3.9856000000000025,
"Molecular Weight": 405.5790000000002,
"QED": 0.6600632365499064
} | C24H39NO4 | ['[8*][C@H](C)CCC(=O)O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)N[C@]12C'] | [['[8*][C@H](C)CCC(=O)O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)N[C@]12C', ['8', '15']]] |
O=C(CCCCO)NCC1OC(CO)C(O)C(O)C1O | {
"ESOL (logS)": -4.1583472000000015,
"LogP": -2.892399999999998,
"Molecular Weight": 293.31600000000003,
"QED": 0.27683489489018287
} | C12H23NO7 | ['[1*]C(=O)CCCCO', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1OC([13*])C(O)C(O)C1O', '[8*]CO'] | [['[1*]C(=O)CCCCO', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']], ['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']]] |
COc1ccc(S(=O)(=O)Nc2cccc3[nH]nc(Cl)c23)cc1 | {
"ESOL (logS)": -6.404476600000001,
"LogP": 3.0257000000000005,
"Molecular Weight": 337.78800000000007,
"QED": 0.7660639238525577
} | C14H12ClN3O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc2[nH]nc(Cl)c12'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2[nH]nc(Cl)c12', ['5', '16']]] |
Cc1noc(CCNC(=O)NCc2ccnc(OC3CCC3)c2)n1 | {
"ESOL (logS)": -7.6466498000000005,
"LogP": 1.7462199999999997,
"Molecular Weight": 331.37600000000015,
"QED": 0.8011208172366777
} | C16H21N5O3 | ['[14*]c1nc(C)no1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C... |
Cc1c(OCCCCOCOc2ccc(C(=O)O)cc2)ccc(C(=O)CC2CCCC2)c1O | {
"ESOL (logS)": -15.148086600000006,
"LogP": 5.373920000000006,
"Molecular Weight": 456.5350000000003,
"QED": 0.23712854330312516
} | C26H32O7 | ['[16*]c1ccc([16*])c(O)c1C', '[3*]O[3*]', '[4*]CCCC[4*]', '[3*]OCO[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[6*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OCO[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1C', ['3', '16']], ['[3*]OCO[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c(O)c1C', ['6', '16']], ['[6*]C... |
NC(=O)c1[nH]nc(C2OC3COP(=O)(O)O[C@@H]3[C@@H]2O)c1O | {
"ESOL (logS)": -1.5277323999999994,
"LogP": -1.4692000000000007,
"Molecular Weight": 321.182,
"QED": 0.4066306631756015
} | C9H12N3O8P | ['[6*]C(N)=O', '[14*]c1n[nH]c([14*])c1O', '[13*]C1OC2COP(=O)(O)O[C@@H]2[C@@H]1O'] | [['[6*]C(N)=O', '[14*]c1n[nH]c([14*])c1O', ['6', '14']], ['[13*]C1OC2COP(=O)(O)O[C@@H]2[C@@H]1O', '[14*]c1n[nH]c([14*])c1O', ['13', '14']]] |
COc1c(O)c(Cl)cc2c1C(c1cnoc1C)NCC2 | {
"ESOL (logS)": -4.3143792,
"LogP": 2.5857200000000002,
"Molecular Weight": 294.73800000000006,
"QED": 0.8909116233306626
} | C14H15ClN2O3 | ['[3*]OC', '[16*]c1c(O)c(Cl)cc2c1C(c1cnoc1C)NCC2'] | [['[3*]OC', '[16*]c1c(O)c(Cl)cc2c1C(c1cnoc1C)NCC2', ['3', '16']]] |
CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)s2)c(O)c1 | {
"ESOL (logS)": -6.5509460000000015,
"LogP": 3.616620000000002,
"Molecular Weight": 301.367,
"QED": 0.6693262780494645
} | C16H15NO3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C)s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C)s1', ['7', '7']]] |
CN(Cc1cccnc1)Cc1coc(-c2ccc(O)cc2)n1 | {
"ESOL (logS)": -6.911866400000001,
"LogP": 3.074200000000001,
"Molecular Weight": 295.342,
"QED": 0.7834585097154877
} | C17H17N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(O)cc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCc1ncc2c(n1)CN(C(=O)Cn1cnc3ccccc3c1=O)C2 | {
"ESOL (logS)": -4.5567944,
"LogP": 1.2913000000000001,
"Molecular Weight": 335.3670000000001,
"QED": 0.7203641599058609
} | C18H17N5O2 | ['[8*]CC', '[5*]N1Cc2cnc([14*])nc2C1', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1Cc2cnc([14*])nc2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[8*]CC', '[5*]N1Cc2cnc([14*])nc2C1', ['8', '14']]] |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl | {
"ESOL (logS)": -12.780449200000007,
"LogP": 5.227200000000006,
"Molecular Weight": 696.9860000000002,
"QED": 0.19051276751558902
} | C32H31BrClN5O6 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc2cc(Br)ccc2c1[16*]', '[3*]OC', 'Cl'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cc(Br)ccc2c1[16*]', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', ['5', '15']], ['[1*]C([6... |
Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)n[nH]c1=S | {
"ESOL (logS)": -5.4990309,
"LogP": 2.9656900000000004,
"Molecular Weight": 317.201,
"QED": 0.8556546360851183
} | C11H10Cl2N4OS | ['[14*]c1n[nH]c(=S)n1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=S)n1C', ['8', '14']]] |
NC(=O)C(NCc1ccccc1-n1cccn1)c1ccccc1 | {
"ESOL (logS)": -7.1622428,
"LogP": 2.1884999999999994,
"Molecular Weight": 306.369,
"QED": 0.7329635946088255
} | C18H18N4O | ['[4*]C([8*])C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1', '[16*]c1ccccc1'] | [['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1 | {
"ESOL (logS)": -9.2179698,
"LogP": 1.6210999999999998,
"Molecular Weight": 369.4640000000001,
"QED": 0.6397184545427929
} | C16H19NO5S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C(S[11*])=C(S[11*])C1=O', '[4*]CCO', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCO', '[10*]N1C(=O)C(S[11*])=C(S[11*])C1=O', ['4', '11']], ['[4*]CCO', '[10*]N1C(=O)C(S[11*])=C(S[11*])C1=O', ['4', '11']], ['[10*]N1C(=O)C(S[11*])=C(S[11*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cn1nc(C(C)(C)C)cc1C(=O)Nc1nc(-c2cccnc2)cs1 | {
"ESOL (logS)": -5.912620000000001,
"LogP": 3.488400000000002,
"Molecular Weight": 341.44,
"QED": 0.7913221232907586
} | C17H19N5OS | ['[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Nc1nc2c(c(N)nn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | {
"ESOL (logS)": -0.1573708000000007,
"LogP": -3.1044999999999994,
"Molecular Weight": 298.25900000000007,
"QED": 0.33356454230056387
} | C10H14N6O5 | ['[9*]n1nc(N)c2c(=O)[nH]c(N)nc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1nc(N)c2c(=O)[nH]c(N)nc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CO)cc4)n(C)nc3c2=O)CC1)c1ccccc1 | {
"ESOL (logS)": -9.343864800000002,
"LogP": 2.8366000000000007,
"Molecular Weight": 515.6140000000004,
"QED": 0.391391426775614
} | C29H33N5O4 | ['[1*]C(=O)C[C@H]([8*])C', '[5*]N1CCC([15*])(O)CC1', '[8*]C[8*]', '[9*]n1cnc2c([14*])n(C)nc2c1=O', '[16*]c1ccc([16*])cc1', '[8*]CO', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@H]([8*])C', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[8*]C[8*]', '[9*]n1cnc2c([14*])n(C)nc2c1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[1*]C(=O)C[C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2c([14*])n(C)nc2c1=O'... |
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC(N1CCN(C)CC1)CC2 | {
"ESOL (logS)": -9.900049600000001,
"LogP": 3.464900000000002,
"Molecular Weight": 552.1230000000002,
"QED": 0.3545003794417297
} | C29H38ClN7O2 | ['[3*]OC', '[15*]C1CCc2ccc([16*])c([16*])c2CC1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[15*][C@@H]1[C@H]([15*])[C@H]2C=C[C@@H]1C2', '[6*]C(N)=O', '[5*]N1CCN(C)CC1'] | [['[3*]OC', '[15*]C1CCc2ccc([16*])c([16*])c2CC1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCc2ccc([16*])c([16*])c2CC1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1[C@H]([15*])[C@H]2C=C[C@@H]1C2', ['5', '15']], ['[5... |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NO | {
"ESOL (logS)": -15.468456800000002,
"LogP": 5.637500000000005,
"Molecular Weight": 319.48900000000003,
"QED": 0.18836522881809747
} | C20H33NO2 | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCCCC(=O)NO'] | [['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCCCC(=O)NO', ['7', '7']]] |
Cc1cc(NC(=O)Cn2nnc3ccccc32)no1 | {
"ESOL (logS)": -4.0538132000000004,
"LogP": 1.3664199999999997,
"Molecular Weight": 257.25300000000004,
"QED": 0.7653379532246155
} | C12H11N5O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
CN(CC(=O)NCC1COCCO1)c1ccc(Cl)cn1 | {
"ESOL (logS)": -5.4452636000000005,
"LogP": 0.7028000000000001,
"Molecular Weight": 299.758,
"QED": 0.8671130528594206
} | C13H18ClN3O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COCCO1', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
CN(C)c1noc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 | {
"ESOL (logS)": -4.179063200000001,
"LogP": 2.2501000000000007,
"Molecular Weight": 296.37100000000004,
"QED": 0.83324148994597
} | C14H24N4O3 | ['[5*]N(C)C', '[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N(C)C', '[14*]c1noc([14*])n1', ['5', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Oc1cc(-c2cccnc2)cc2c1OCCN(c1noc(C3CC3)n1)C2 | {
"ESOL (logS)": -5.665911600000001,
"LogP": 3.113600000000001,
"Molecular Weight": 350.37800000000016,
"QED": 0.7766551792743539
} | C19H18N4O3 | ['[5*]N1CCOc2c(O)cc([16*])cc2C1', '[16*]c1cccnc1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[5*]N1CCOc2c(O)cc([16*])cc2C1', '[14*]c1noc([14*])n1', ['5', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[5*]N1CCOc2c(O)cc([16*])cc2C1', '[16*]c1cccnc1', ['16', '16']]] |
COc1ccc(CNC(=O)C2CCN(c3ncccn3)CC2)cc1 | {
"ESOL (logS)": -6.439020000000001,
"LogP": 2.0179999999999993,
"Molecular Weight": 326.4000000000001,
"QED": 0.9103307880863017
} | C18H22N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cn1nc(-c2csc(S(=O)(=O)NCC3CC3)c2)ccc1=O | {
"ESOL (logS)": -5.8497460000000014,
"LogP": 1.1971,
"Molecular Weight": 325.4150000000001,
"QED": 0.895394041950225
} | C13H15N3O3S2 | ['[14*]c1ccc(=O)n(C)n1', '[12*]S(=O)(=O)c1cc([16*])cs1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cs1', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1ccc(=O)n(C)n1', '[12*]S(=O)(=O)c1cc([16*])cs1', ['14', '16']]] |
CCc1csc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1 | {
"ESOL (logS)": -8.958398200000001,
"LogP": 2.9421000000000017,
"Molecular Weight": 389.4960000000001,
"QED": 0.7919897164939637
} | C20H24FN3O2S | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CCC1=O', ['8', '10']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1... |
Cc1ccc(F)cc1C(=O)N(C)c1cccc(N)c1 | {
"ESOL (logS)": -4.6089748,
"LogP": 2.9929200000000007,
"Molecular Weight": 258.296,
"QED": 0.8416090965104597
} | C15H15FN2O | ['[16*]c1cc(F)ccc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1C', ['6', '16']]] |
CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(C=O)=C(O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -11.787558,
"LogP": 9.152400000000002,
"Molecular Weight": 572.8300000000003,
"QED": 0.2219391526230027
} | C38H52O4 | ['[15*][C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)CC(C=O)=C(O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)CC(C=O)=C(O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)CNC(=O)c1cc(C2CC2)nc2onc(CC(C)(C)C)c12 | {
"ESOL (logS)": -6.852181800000002,
"LogP": 2.5916000000000006,
"Molecular Weight": 345.39900000000017,
"QED": 0.837159524600565
} | C18H23N3O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c([14*])noc2n1', '[15*]C1CC1', '[8*]CC(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c([14*])noc2n1', ['6', '16']], ['[8*]CC(C)(C)C', '[14*]c1cc([16*])c2c([14*])noc2n1', ['8', '14']], ['[14*]c1cc([16*])c2c([14*])noc2n1', '[15*]C1CC1', [... |
CCOc1ncccc1NC(=O)N1CCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -4.811364800000001,
"LogP": 0.5894000000000001,
"Molecular Weight": 328.3940000000001,
"QED": 0.8731821255903126
} | C13H20N4O4S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']]] |
CCn1nc(C)c(Cn2c(=O)[nH]c3ccccc3c2=O)c1C | {
"ESOL (logS)": -4.5036894,
"LogP": 1.57134,
"Molecular Weight": 298.34600000000006,
"QED": 0.7974713319061879
} | C16H18N4O2 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
COCCC(C)NC(=O)N1CCCC1c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.8890958000000015,
"LogP": 2.6868000000000007,
"Molecular Weight": 320.38900000000007,
"QED": 0.9059864559144346
} | C17H24N2O4 | ['[3*]OC', '[4*]CCC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[4*]CCC([4*])C', ['3', '4']], ['[4*]CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
COC(=O)C(CO)Nc1cc(-c2ccccc2)nc2ncnn12 | {
"ESOL (logS)": -5.2869384,
"LogP": 0.7370999999999995,
"Molecular Weight": 313.31700000000006,
"QED": 0.6696937178713221
} | C15H15N5O3 | ['[3*]OC', '[1*]C(=O)C([4*])CO', '[5*]N[5*]', '[14*]c1cc([14*])n2ncnc2n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CO', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2ncnc2n1', ['5', '14']], ['[14*]c1cc([14*])n2ncnc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CN(CC(=O)O)C(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 | {
"ESOL (logS)": -7.381981800000002,
"LogP": 2.9335000000000004,
"Molecular Weight": 385.4640000000002,
"QED": 0.7256418093270386
} | C21H27N3O4 | ['[5*]N([5*])C', '[4*]CC(=O)O', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(... |
C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nc2ccccc2c1=O | {
"ESOL (logS)": -10.683371800000003,
"LogP": 4.9539200000000045,
"Molecular Weight": 484.58100000000024,
"QED": 0.2105555897108534
} | C27H24N4O3S | ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1[13*]', '[14*]c1ccco1'] | [['[4*]CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1[13*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']], ['[4*]CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1[13*]', '[14*]c1ccco1', ['13', '14']]] |
CC(C)C(=O)Nc1ccc(OCC(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -6.5140996,
"LogP": 2.2823,
"Molecular Weight": 290.36299999999994,
"QED": 0.90479696593827
} | C16H22N2O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(O[C@H]6CCOC6)ccn5)n4)ccc3[nH]2)CC1 | {
"ESOL (logS)": -8.808209000000003,
"LogP": 3.3188000000000013,
"Molecular Weight": 499.57500000000033,
"QED": 0.41602925823629017
} | C27H29N7O3 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*][C@H]1CCOC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CCOC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '... |
CC(=O)Nc1ccc(-c2cc(C(=O)NCCN(C)C)c3ccc4ccccc4c3n2)cc1 | {
"ESOL (logS)": -9.240448,
"LogP": 4.304800000000004,
"Molecular Weight": 426.5200000000001,
"QED": 0.45087269465126156
} | C26H26N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c2ccc3ccccc3c2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccc3ccccc3c2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccc3ccccc3c2... |
CCn1ccc(C(=O)N2CCCn3nc(-c4cccc(C)c4)cc3C2)n1 | {
"ESOL (logS)": -5.862758200000002,
"LogP": 3.1210200000000015,
"Molecular Weight": 349.4380000000001,
"QED": 0.7299243459672513
} | C20H23N5O | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[5*]N1CCCn2nc([14*])cc2C1', '[16*]c1cccc(C)c1', ['14', '16']]] |
N[C@H]1CCCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | {
"ESOL (logS)": -8.776821000000002,
"LogP": 1.9194000000000002,
"Molecular Weight": 538.6450000000003,
"QED": 0.31258447556485
} | C29H38N4O6 | ['[13*][C@@H]1CCCCCCC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CC(=O)O', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCCCCC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[8*]C[8*]', '[13*][C@@H]1CCCCCCC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CC(=O... |
CC#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 | {
"ESOL (logS)": -4.7829784,
"LogP": 1.9584999999999997,
"Molecular Weight": 293.40700000000004,
"QED": 0.6382002893668322
} | C17H27NO3 | ['[1*]C(=O)C([8*])(O)C#CC', '[3*]O[3*]', '[15*]C1CCN(C)CC1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C([8*])(O)C#CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[1*]C(=O)C([8*])(O)C#CC', '[15*]C1CCCCC1', ['8', '15']]] |
CN(CCO)c1cc(-c2ccccc2F)nc2ccnn12 | {
"ESOL (logS)": -5.416378999999999,
"LogP": 1.9638999999999995,
"Molecular Weight": 286.31,
"QED": 0.7963877951395942
} | C15H15FN4O | ['[5*]N([5*])C', '[4*]CCO', '[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1F'] | [['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1F', ['14', '16']]] |
COc1ccc2nc(N3CCC[C@H](C(=O)NCc4ccccc4OC(F)(F)F)C3)sc2c1 | {
"ESOL (logS)": -9.687950400000002,
"LogP": 4.736300000000004,
"Molecular Weight": 465.49700000000007,
"QED": 0.5700616510430379
} | C22H22F3N3O3S | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N1CCC[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]([15*])C1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', ['6', '15']... |
COc1ccc(CCC(=O)N2CCC(O)(C(F)(F)F)CC2)cc1 | {
"ESOL (logS)": -6.192738800000001,
"LogP": 2.5436000000000005,
"Molecular Weight": 331.33400000000006,
"QED": 0.922377693557026
} | C16H20F3NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])(O)CC1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12 | {
"ESOL (logS)": -6.202033400000001,
"LogP": 2.6909199999999993,
"Molecular Weight": 349.79900000000015,
"QED": 0.7334331481611348
} | C15H12ClN3O3S | ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1 | {
"ESOL (logS)": -6.651892200000001,
"LogP": 2.5604400000000007,
"Molecular Weight": 414.32500000000005,
"QED": 0.7696177827054949
} | C16H20BrN3O3S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(Br)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
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