smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(N)ccc1NC(=O)Cn1cc(Br)cn1 | {
"ESOL (logS)": -4.951035,
"LogP": 2.17492,
"Molecular Weight": 309.167,
"QED": 0.8535632726601501
} | C12H13BrN4O | ['[16*]c1ccc(N)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Br)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Br)cn1', ['8', '9']]] |
O=C1CN2N=C(c3ccc(Cl)cc3)SC2=N1 | {
"ESOL (logS)": -3.1028856000000005,
"LogP": 1.9466,
"Molecular Weight": 251.698,
"QED": 0.7663840596225328
} | C10H6ClN3OS | ['O=C1CN2N=C(c3ccc(Cl)cc3)SC2=N1'] | [] |
CCOCCCNC(=O)c1ccc(-c2ccccn2)nc1N | {
"ESOL (logS)": -7.6060304,
"LogP": 1.8822,
"Molecular Weight": 300.3620000000001,
"QED": 0.7619725074670901
} | C16H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[14*]c1ccccn1', ['14', '14']]] |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCCC5(CCC(C(=O)NO)CC5)C4)ccc3OCC)nc12 | {
"ESOL (logS)": -10.027340000000002,
"LogP": 3.9570000000000025,
"Molecular Weight": 522.6500000000004,
"QED": 0.3168036449082568
} | C28H38N6O4 | ['[8*]CCC', '[14*]c1nc2c([14*])nn(C)c2c(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCCC2(CCC([15*])CC2)C1', '[6*]C(=O)NO', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCC2(CCC([15*])CC2)C1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)NO', '[5*]N1CCCC2(CCC([15*])CC2)C1', ['6', '15']], ['[8*]CCC', '[14*]c1nc2c([14*])nn(C)c2c(=O)[nH]1', ['8', '14']], ['[14*]c1nc2c([14*... |
Cc1nc2sccn2c(=O)c1NC(=O)CCC1CCCC1 | {
"ESOL (logS)": -6.170690200000001,
"LogP": 2.973320000000001,
"Molecular Weight": 305.40300000000013,
"QED": 0.9442197617219734
} | C15H19N3O2S | ['[16*]c1c(C)nc2sccn2c1=O', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nc2sccn2c1=O', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
N#CCc1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 | {
"ESOL (logS)": -5.4935912,
"LogP": 0.598379999999999,
"Molecular Weight": 371.389,
"QED": 0.6067487397962545
} | C20H21NO6 | ['[8*]CC#N', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['8', '13']], ['[8*]CC#N', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CCCN1C(=O)CN(c2ccccc2)C(=O)C1c1cccs1 | {
"ESOL (logS)": -6.488340000000001,
"LogP": 3.074600000000002,
"Molecular Weight": 314.41,
"QED": 0.869968945746958
} | C17H18N2O2S | ['[8*]CCC', '[10*]N1CC(=O)N([10*])C([13*])C1=O', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[8*]CCC', '[10*]N1CC(=O)N([10*])C([13*])C1=O', ['8', '10']], ['[10*]N1CC(=O)N([10*])C([13*])C1=O', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1CC(=O)N([10*])C([13*])C1=O', '[14*]c1cccs1', ['13', '14']]] |
COC(=O)C(CC(C)C)NC(=O)Nc1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -7.4204364,
"LogP": 2.5984000000000007,
"Molecular Weight": 306.362,
"QED": 0.6247249552051982
} | C16H22N2O4 | ['[3*]OC', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C(=O)C([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(Br)cc1/C=C/c1ccc2cccc(O)c2n1 | {
"ESOL (logS)": -7.0801548000000025,
"LogP": 4.8819000000000035,
"Molecular Weight": 356.2190000000001,
"QED": 0.7272113012666275
} | C18H14BrNO2 | ['[3*]OC', '[7*]=Cc1cc(Br)ccc1[16*]', '[7*]=Cc1ccc2cccc(O)c2n1'] | [['[3*]OC', '[7*]=Cc1cc(Br)ccc1[16*]', ['3', '16']], ['[7*]=Cc1cc(Br)ccc1[16*]', '[7*]=Cc1ccc2cccc(O)c2n1', ['7', '7']]] |
CC(=O)N1CCCC(Cc2cc(N3CCOCC3)ncn2)C1 | {
"ESOL (logS)": -4.319188799999999,
"LogP": 1.1141999999999999,
"Molecular Weight": 304.394,
"QED": 0.8371905363465917
} | C16H24N4O2 | ['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', '[8*]C[8*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCOCC1'] | [['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1noc(C)c1CC(=O)NCCN1c2ccccc2CCC1C | {
"ESOL (logS)": -6.9986608000000015,
"LogP": 2.7914400000000015,
"Molecular Weight": 327.4280000000001,
"QED": 0.9172763558840631
} | C19H25N3O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1c2ccccc2CCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1c2ccccc2CCC1C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCc1n[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1 | {
"ESOL (logS)": -7.847938000000001,
"LogP": 3.0070000000000006,
"Molecular Weight": 344.4400000000001,
"QED": 0.6211353831433621
} | C17H20N4O2S | ['[8*]CCC', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCCC(=O)N2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCCC(=O)N2', ['6', '16']], ['[8*]CCC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
CC(C)(C)c1nc(SCC(=O)NC2CCCC2)c2ccccc2n1 | {
"ESOL (logS)": -7.168941200000002,
"LogP": 4.078200000000003,
"Molecular Weight": 343.496,
"QED": 0.6712391754446749
} | C19H25N3OS | ['[8*]C(C)(C)C', '[14*]c1nc([14*])c2ccccc2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]C(C)(C)C', '[14*]c1nc([14*])c2ccccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', ['11', '14']]] |
CCCn1c(SC(C)C(=O)Nc2ccnn2C(C)C)n[nH]c1=O | {
"ESOL (logS)": -7.7075124,
"LogP": 1.8780999999999997,
"Molecular Weight": 338.43700000000007,
"QED": 0.7512699989075533
} | C14H22N6O2S | ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[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*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
O=C1N(CC2CC2)c2ccccc2C12CCN(Cc1ccsc1)C2 | {
"ESOL (logS)": -6.9990432,
"LogP": 3.6484000000000023,
"Molecular Weight": 338.476,
"QED": 0.8494842274725798
} | C20H22N2OS | ['[5*]N1CCC2(C1)C(=O)N(C[8*])c1ccccc12', '[15*]C1CC1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCC2(C1)C(=O)N(C[8*])c1ccccc12', ['4', '5']], ['[5*]N1CCC2(C1)C(=O)N(C[8*])c1ccccc12', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
N#CC1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CC1 | {
"ESOL (logS)": -6.765349200000002,
"LogP": 3.314580000000002,
"Molecular Weight": 345.3490000000001,
"QED": 0.8522692357516558
} | C18H17F2N3O2 | ['[5*]N1CCC(C#N)CC1', '[1*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC(C#N)CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1c(F)cccc1F', ['14', '16']]] |
Cc1c2c(nn1-c1ccc(/C=N/NC(N)=S)cc1)-c1ccccc1S(=O)(=O)N2C | {
"ESOL (logS)": -5.533059000000001,
"LogP": 2.15332,
"Molecular Weight": 426.52700000000016,
"QED": 0.377700823834814
} | C19H18N6O2S2 | ['[9*]n1nc2c(c1C)N(C)S(=O)(=O)c1ccccc1-2', '[16*]c1ccc(/C=N/NC(N)=S)cc1'] | [['[9*]n1nc2c(c1C)N(C)S(=O)(=O)c1ccccc1-2', '[16*]c1ccc(/C=N/NC(N)=S)cc1', ['9', '16']]] |
COC(=O)N1C(c2ccccc2)=NN=C(c2ccccc2)N1C(=O)OC | {
"ESOL (logS)": -4.910622000000002,
"LogP": 2.860400000000001,
"Molecular Weight": 352.35000000000014,
"QED": 0.8318435368529568
} | C18H16N4O4 | ['[3*]OC', '[1*]C(=O)N1C(c2ccccc2)=NN=C(c2ccccc2)N1C([1*])=O', '[3*]OC'] | [['[1*]C(=O)N1C(c2ccccc2)=NN=C(c2ccccc2)N1C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)N1C(c2ccccc2)=NN=C(c2ccccc2)N1C([1*])=O', '[3*]OC', ['1', '3']]] |
Cc1ccc(C(=O)c2c(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3C)ccc3ccccc23)c(C)c1 | {
"ESOL (logS)": -10.610475200000003,
"LogP": 4.660960000000004,
"Molecular Weight": 502.59200000000027,
"QED": 0.35671913729457605
} | C28H26N2O5S | ['[16*]c1ccc(C)cc1C', '[6*]C([6*])=O', '[16*]c1ccc2ccccc2c1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1C', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2ccccc2c1[16*]', ['6', '16']]] |
O=C(CCc1cccc2ccccc12)c1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 | {
"ESOL (logS)": -13.396744000000005,
"LogP": 5.356300000000005,
"Molecular Weight": 512.6250000000003,
"QED": 0.2902386796275219
} | C32H33FN2O3 | ['[6*]C(=O)CC[8*]', '[16*]c1cccc2ccccc12', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1cccc2ccccc12', ['8', '16'... |
CC(=O)N(C)c1cccc(NC(=O)NC2CCCCC2)c1 | {
"ESOL (logS)": -5.557954800000001,
"LogP": 3.1235000000000017,
"Molecular Weight": 289.379,
"QED": 0.8977451126244322
} | C16H23N3O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(C)=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']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COc1ccc([C@H]([NH2+][C@@H](C)c2ccc(OC)cc2F)C2CCOCC2)cc1 | {
"ESOL (logS)": -9.367927200000004,
"LogP": 3.635200000000003,
"Molecular Weight": 374.4760000000002,
"QED": 0.8048144145506566
} | C22H29FNO3+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*][NH2+][5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', '[3*]OC', '[15*]C1CCOCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]... |
N#CCOc1cccc(CC(=O)NCc2ccccn2)c1 | {
"ESOL (logS)": -6.855167399999999,
"LogP": 1.84288,
"Molecular Weight": 281.31499999999994,
"QED": 0.8763469792023719
} | C16H15N3O2 | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccc(C(C(=O)NCc2nnc3n2CCCCC3)N(C)C)c1 | {
"ESOL (logS)": -6.667218400000001,
"LogP": 2.2320200000000003,
"Molecular Weight": 341.4590000000001,
"QED": 0.905791722879772
} | C19H27N5O | ['[16*]c1cccc(C)c1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COc1ccc2c(c1)C(c1ccc(C(C)=O)s1)NCC2 | {
"ESOL (logS)": -5.524252800000001,
"LogP": 3.1944000000000017,
"Molecular Weight": 287.384,
"QED": 0.8810892855080862
} | C16H17NO2S | ['[3*]OC', '[14*]c1ccc(C2NCCc3ccc([16*])cc32)s1', '[6*]C(C)=O'] | [['[3*]OC', '[14*]c1ccc(C2NCCc3ccc([16*])cc32)s1', ['3', '16']], ['[6*]C(C)=O', '[14*]c1ccc(C2NCCc3ccc([16*])cc32)s1', ['6', '14']]] |
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N)no2)cc1S(C)(=O)=O | {
"ESOL (logS)": -7.806082800000001,
"LogP": 3.540300000000001,
"Molecular Weight": 413.4990000000001,
"QED": 0.6812795229214924
} | C21H23N3O4S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(S(C)(=O)=O)c1', '[14*]c1noc([14*])n1', '[16*]c1cccc2c1CC[C@H]2N'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(S(C)(=O)=O)c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(S(C)(=O)=O)c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc2c1CC[C@H]2N', ['14', '16']]] |
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2 | {
"ESOL (logS)": -9.53569920000001,
"LogP": 4.443900000000016,
"Molecular Weight": 866.7810000000004,
"QED": 0.10646082676732177
} | C45H38O18 | ['[13*][C@H]1Oc2cc(O)cc(O)c2[C@H](c2c(O)cc(O)c3c2O[C@H]([13*])[C@H](O)[C@H]3c2c(O)cc3c(c2O)C[C@@H](O)[C@@H]([13*])O3)[C@H]1O', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccc(O)c(O)c1'] | [['[13*][C@H]1Oc2cc(O)cc(O)c2[C@H](c2c(O)cc(O)c3c2O[C@H]([13*])[C@H](O)[C@H]3c2c(O)cc3c(c2O)C[C@@H](O)[C@@H]([13*])O3)[C@H]1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']], ['[13*][C@H]1Oc2cc(O)cc(O)c2[C@H](c2c(O)cc(O)c3c2O[C@H]([13*])[C@H](O)[C@H]3c2c(O)cc3c(c2O)C[C@@H](O)[C@@H]([13*])O3)[C@H]1O', '[16*]c1ccc(O)c(O)c1', ['13... |
COCCCNC(=O)c1csc(Nc2ccccn2)n1 | {
"ESOL (logS)": -7.594896799999999,
"LogP": 2.0479999999999996,
"Molecular Weight": 292.36400000000003,
"QED": 0.7638231744946349
} | C13H16N4O2S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1ccnn1 | {
"ESOL (logS)": -11.308396200000004,
"LogP": 4.447100000000003,
"Molecular Weight": 517.5360000000003,
"QED": 0.3732182082471027
} | C28H25F2N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]',... |
O=C(CNC(=O)c1c[nH]c2cccc(F)c12)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.2848952,
"LogP": 2.8146000000000004,
"Molecular Weight": 329.30600000000004,
"QED": 0.6884665294562414
} | C17H13F2N3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']]] |
CNC(=O)c1cnc(-c2cc(Cl)ccc2OC)nc1N | {
"ESOL (logS)": -4.5137632,
"LogP": 1.7473999999999998,
"Molecular Weight": 292.72600000000006,
"QED": 0.8992139196778723
} | C13H13ClN4O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
COc1nc2c(cc1C(=O)N(C)Cc1ccc3nonc3c1)CCC2 | {
"ESOL (logS)": -6.0058744000000015,
"LogP": 2.3873000000000006,
"Molecular Weight": 338.36700000000013,
"QED": 0.7263941831314178
} | C18H18N4O3 | ['[3*]OC', '[14*]c1nc2c(cc1[16*])CCC2', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2nonc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1nc2c(cc1[16*])CCC2', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(cc1[16*])CCC2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2nonc2c1', ['8', '16']]] |
NC1CCCOc2c(Cl)cccc21 | {
"ESOL (logS)": -2.4503350000000004,
"LogP": 2.5124000000000004,
"Molecular Weight": 197.665,
"QED": 0.6938661334382853
} | C10H12ClNO | ['NC1CCCOc2c(Cl)cccc21'] | [] |
CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12 | {
"ESOL (logS)": -8.026112200000004,
"LogP": 4.269400000000003,
"Molecular Weight": 462.32100000000014,
"QED": 0.4275180630501184
} | C20H16BrNO5S | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cc(Br)c([16*])c2ccccc12', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c2ccccc12', ['3', '16']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cc(Br)c([16*])c2ccccc12', ['5', '16']]] |
Cn1c(=CC(=O)c2ccco2)sc(=Cc2cccc(F)c2)c1=O | {
"ESOL (logS)": -4.8247754,
"LogP": 1.6710999999999998,
"Molecular Weight": 329.35200000000003,
"QED": 0.6870442816779161
} | C17H12FNO3S | ['[6*]C(=O)C=c1sc(=Cc2cccc(F)c2)c(=O)n1C', '[14*]c1ccco1'] | [['[6*]C(=O)C=c1sc(=Cc2cccc(F)c2)c(=O)n1C', '[14*]c1ccco1', ['6', '14']]] |
CC1=C/C(=N\C(C)C)c2ccccc2C1=O | {
"ESOL (logS)": -3.677157000000001,
"LogP": 3.0267000000000017,
"Molecular Weight": 213.28,
"QED": 0.7046841828267834
} | C14H15NO | ['CC1=C/C(=N\\C(C)C)c2ccccc2C1=O'] | [] |
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCc2ccccc2)C1C(=O)OC(C)(C)C | {
"ESOL (logS)": -11.806045800000003,
"LogP": 3.5813000000000024,
"Molecular Weight": 587.7140000000002,
"QED": 0.26356979329869545
} | C31H45N3O8 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N1C([13*])C1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C([13*])C1[13*]', ['1', '5']], ['[3*]O[3*]', '[4... |
Cc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1Cl | {
"ESOL (logS)": -7.748790800000003,
"LogP": 4.436220000000003,
"Molecular Weight": 421.93100000000015,
"QED": 0.6739662402006197
} | C18H16ClN3O3S2 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1nccs1'] | [['[5*]N[5*]', '[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']]] |
CCCCCCCCCCO/N=C(C)\C=C\C1C(C)=CCCC1(C)C | {
"ESOL (logS)": -15.441768400000006,
"LogP": 7.458300000000008,
"Molecular Weight": 347.58700000000016,
"QED": 0.15530007552311326
} | C23H41NO | ['[4*]CCCCCCCCCC', '[3*]O/N=C(/C)C=[7*]', '[7*]=CC1C(C)=CCCC1(C)C'] | [['[3*]O/N=C(/C)C=[7*]', '[4*]CCCCCCCCCC', ['3', '4']], ['[3*]O/N=C(/C)C=[7*]', '[7*]=CC1C(C)=CCCC1(C)C', ['7', '7']]] |
CCc1ncc(C(=O)NC2COc3ccccc3C2)cn1 | {
"ESOL (logS)": -4.6033272,
"LogP": 1.7725,
"Molecular Weight": 283.331,
"QED": 0.9321691091934063
} | C16H17N3O2 | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1COc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1COc2ccccc2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F | {
"ESOL (logS)": -6.165837400000001,
"LogP": 1.9444999999999995,
"Molecular Weight": 430.4520000000001,
"QED": 0.7692658530047548
} | C18H21F3N4O3S | ['[8*]C(C)(O)C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(N)nc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(N)nc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(O)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#C[C@H]1CS(=O)(=O)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 | {
"ESOL (logS)": -5.072526199999999,
"LogP": 0.973979999999999,
"Molecular Weight": 363.374,
"QED": 0.8321654911309601
} | C15H14FN5O3S | ['[15*][C@@H]1CS(=O)(=O)C[C@@H]1C#N', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[15*][C@@H]1CS(=O)(=O)C[C@@H]1C#N', ['9', '15']]] |
CCOP(=O)(OCC)Oc1ccccc1 | {
"ESOL (logS)": -7.488535000000001,
"LogP": 3.246500000000002,
"Molecular Weight": 230.20000000000002,
"QED": 0.7034591477677293
} | C10H15O4P | ['[4*]CC', '[3*]OP(=O)(O[3*])O[3*]', '[4*]CC', '[16*]c1ccccc1'] | [['[3*]OP(=O)(O[3*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
Cc1cc(C(F)(F)F)nc(CCNC(=O)Cc2csc(C)n2)n1 | {
"ESOL (logS)": -6.8352326,
"LogP": 2.47014,
"Molecular Weight": 344.362,
"QED": 0.9047527326298984
} | C14H15F3N4OS | ['[14*]c1cc(C)nc([14*])n1', '[8*]C(F)(F)F', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCc1noc(C)c1C(=O)Nc1cc(OC)c(Cl)cc1OC | {
"ESOL (logS)": -7.342578400000002,
"LogP": 3.468320000000002,
"Molecular Weight": 324.76400000000007,
"QED": 0.9112186162942527
} | C15H17ClN2O4 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '... |
Cc1ccccc1NC(=O)Cn1nc(C)c(Cl)c1C | {
"ESOL (logS)": -5.471370800000001,
"LogP": 3.1004600000000018,
"Molecular Weight": 277.755,
"QED": 0.937014733773732
} | C14H16ClN3O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']]] |
Cc1c(N[C@@H]2CCCNC2)c(C#N)c2ccnn2c1Nc1ccccc1 | {
"ESOL (logS)": -6.509712600000002,
"LogP": 3.4219000000000017,
"Molecular Weight": 346.43800000000005,
"QED": 0.6746480399435746
} | C20H22N6 | ['[14*]c1c(C)c([16*])c(C#N)c2ccnn12', '[5*]N[5*]', '[15*][C@@H]1CCCNC1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1c(C)c([16*])c(C#N)c2ccnn12', ['5', '14']], ['[5*]N[5*]', '[14*]c1c(C)c([16*])c(C#N)c2ccnn12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCCNC1', ['5', '15']]] |
Cc1noc(CNC(=O)NCCc2ccccc2)n1 | {
"ESOL (logS)": -5.652391,
"LogP": 1.4199199999999996,
"Molecular Weight": 260.29699999999997,
"QED": 0.851655896784814
} | C13H16N4O2 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(CC(=O)N(C)CC(N)=O)c(-c2ccccc2)nc2ccccc12 | {
"ESOL (logS)": -7.1287362000000005,
"LogP": 2.6964200000000007,
"Molecular Weight": 347.41800000000006,
"QED": 0.7708187057190667
} | C21H21N3O2 | ['[14*]c1nc2ccccc2c(C)c1[16*]', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CC(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(N)=O', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc2ccccc2c(C)c1[16*]', ['8', '16']], ['[14*]c1nc2ccccc2c(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)Cn1nc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n2c1=O | {
"ESOL (logS)": -6.262366,
"LogP": 0.1352000000000002,
"Molecular Weight": 412.45000000000016,
"QED": 0.5938294586558511
} | C20H24N6O4 | ['[8*]CC(N)=O', '[9*]n1nc2n([9*])c(=O)c3ccccc3n2c1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]CC(N)=O', '[9*]n1nc2n([9*])c(=O)c3ccccc3n2c1=O', ['8', '9']], ['[1*]C(=O)CC[8*]', '[9*]n1nc2n([9*])c(=O)c3ccccc3n2c1=O', ['8', '9']]] |
CCC[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1 | {
"ESOL (logS)": -5.5622048,
"LogP": 2.0173999999999994,
"Molecular Weight": 304.39400000000006,
"QED": 0.8335210821169794
} | C16H24N4O2 | ['[8*]CCC', '[15*][C@H]1C[C@@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', ['5', '15']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[8*]CCC', '[15*][C@H]1C[C@@H]1[15*]', ['8', '15']]] |
C=CCN(Cc1ccsc1)C(=O)c1cnn2ccn(C)c12 | {
"ESOL (logS)": -6.686900400000001,
"LogP": 2.5627000000000004,
"Molecular Weight": 300.38700000000006,
"QED": 0.6796592995099314
} | C15H16N4OS | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C([6*])=O', '[16*]c1cnn2ccn(C)c12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2ccn(C)c12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCN(CC)CCOc1ccc(Oc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1 | {
"ESOL (logS)": -12.159369800000006,
"LogP": 5.384100000000006,
"Molecular Weight": 461.5140000000002,
"QED": 0.32317673572330885
} | C27H27NO6 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1c([16*])c2ccc(O)cc2oc1=O', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c([16*])c2ccc(O)cc2oc1=O', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*... |
COc1ccc(F)c(CN2CCC(c3cc(O)nc(C)n3)C2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O | {
"ESOL (logS)": -9.603791000000001,
"LogP": 1.3793199999999997,
"Molecular Weight": 509.48700000000036,
"QED": 0.3267628844822605
} | C23H28FN3O9 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[14*]c1cc(O)nc(C)n1', 'O=C(O)CC(O)(CC(=O)O)C(=O)O'] | [['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[14*]c1cc(O)nc(C)n1', '[5*]N1CCC([15*])C1', ['14', '15']]] |
CCOC(=O)CP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O | {
"ESOL (logS)": -7.1509122000000005,
"LogP": -0.3957999999999994,
"Molecular Weight": 392.3010000000001,
"QED": 0.4456525079954622
} | C14H21N2O9P | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CP(=O)(O[3*])OC', '[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)CP(=O)(O[3*])OC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CP(=O)(O[3*])OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
Cc1cc(CN2C(=O)c3ccccc3S2(=O)=O)no1 | {
"ESOL (logS)": -3.5518554000000004,
"LogP": 1.3277200000000002,
"Molecular Weight": 278.28900000000004,
"QED": 0.8274199618661713
} | C12H10N2O4S | ['[14*]c1cc(C)on1', '[8*]C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CCCn1nccc1NC(=O)c1cc(Cl)c[nH]1 | {
"ESOL (logS)": -5.628718,
"LogP": 2.5269000000000004,
"Molecular Weight": 252.70499999999998,
"QED": 0.8783548509390401
} | C11H13ClN4O | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']]] |
COc1ccc2c(c1OC1CCCC1)OCCC2Nc1c(Cl)cncc1Cl | {
"ESOL (logS)": -9.243823600000002,
"LogP": 5.654100000000004,
"Molecular Weight": 409.313,
"QED": 0.6913562556611121
} | C20H22Cl2N2O3 | ['[3*]OC', '[5*]NC1CCOc2c1ccc([16*])c2[16*]', '[3*]O[3*]', '[15*]C1CCCC1', '[16*]c1c(Cl)cncc1Cl'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[5*]NC1CCOc2c1ccc([16*])c2[16*]', ['3', '16']], ['[3*]O[3*]', '[5*]NC1CCOc2c1ccc([16*])c2[16*]', ['3', '16']], ['[5*]NC1CCOc2c1ccc([16*])c2[16*]', '[16*]c1c(Cl)cncc1Cl', ['5', '16']]] |
CC(C)n1cc(C(=O)[O-])c2ccccc2c1=O | {
"ESOL (logS)": -3.0794235999999997,
"LogP": 0.9458999999999999,
"Molecular Weight": 230.243,
"QED": 0.7710968559578381
} | C13H12NO3- | ['[8*]C(C)C', '[9*]n1cc([16*])c2ccccc2c1=O', '[6*]C(=O)[O-]'] | [['[6*]C(=O)[O-]', '[9*]n1cc([16*])c2ccccc2c1=O', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2ccccc2c1=O', ['8', '9']]] |
Cc1ccc(S(=O)(=O)Cc2nc(N)nc(N(C)C)n2)cc1C | {
"ESOL (logS)": -4.964357400000001,
"LogP": 1.1105399999999999,
"Molecular Weight": 321.40600000000006,
"QED": 0.8995094507663265
} | C14H19N5O2S | ['[8*]CS(=O)(=O)c1ccc(C)c(C)c1', '[14*]c1nc([14*])nc(N)n1', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[8*]CS(=O)(=O)c1ccc(C)c(C)c1', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
CC(C)c1ccc(-c2cnnc(N)c2C(=O)NC2CC2)cc1 | {
"ESOL (logS)": -5.968600800000001,
"LogP": 2.7414000000000014,
"Molecular Weight": 296.374,
"QED": 0.9086878334295757
} | C17H20N4O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[16*]c1cnnc(N)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnnc(N)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnnc(N)c1[16*]', ['16', '16']]] |
c1ccc(Cc2nnc3sc(Cc4cc5ccccc5[nH]4)nn23)cc1 | {
"ESOL (logS)": -6.970353200000002,
"LogP": 3.8487000000000027,
"Molecular Weight": 345.43100000000004,
"QED": 0.5381434052746604
} | C19H15N5S | ['[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[8*]C[8*]', '[14*]c1cc2ccccc2[nH]1'] | [['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cc2ccccc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@H](Oc1cc(C(=O)NC(C(N)=O)C(C)(C)C)ncc1C1CC1)C(F)(F)F | {
"ESOL (logS)": -8.1244844,
"LogP": 2.9184,
"Molecular Weight": 387.40200000000004,
"QED": 0.7847308937476549
} | C18H24F3N3O3 | ['[4*][C@@H](C)C(F)(F)F', '[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)(C)C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', ['3', '16']], ['[4*]C(C(N)=O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '14']], ['[15*]C1CC1', '[14*]c1cc([16*])c([16*])cn1', ['1... |
CC(C)N1CCC(NC(=O)c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C1 | {
"ESOL (logS)": -8.748876800000001,
"LogP": 3.6849000000000016,
"Molecular Weight": 399.5790000000003,
"QED": 0.792495227538486
} | C24H37N3O2 | ['[4*]C(C)C', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '... |
Oc1ccc(-c2cc(-c3ccccc3)on2)cc1 | {
"ESOL (logS)": -4.866945600000001,
"LogP": 3.7142000000000017,
"Molecular Weight": 237.25800000000004,
"QED": 0.7385116436734849
} | C15H11NO2 | ['[16*]c1ccc(O)cc1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[14*]c1cc([14*])on1', '[16*]c1ccc(O)cc1', ['14', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cccc2c1cc(C(=O)NCc1ccc(C)o1)n2C | {
"ESOL (logS)": -6.221262000000001,
"LogP": 3.018320000000002,
"Molecular Weight": 298.342,
"QED": 0.8052334921499501
} | C17H18N2O3 | ['[3*]OC', '[14*]c1cc2c([16*])cccc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2c([16*])cccc2n1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])cccc2n1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | {
"ESOL (logS)": -7.205406400000002,
"LogP": 3.2021200000000007,
"Molecular Weight": 470.3340000000002,
"QED": 0.660289548252613
} | C19H17Cl2N3O5S | ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[13*]C1N2C(=O)C([15*])C2SC1(C)C', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1N2C(=O)C([15*])C2SC1(C)C', ['5', '15']], ['[6*]C(=O)O', '[13*]C1N2C(=O)C([15*])C2SC1(C)C', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', ['14', '16']]] |
COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2CO)cc(OC)c1O | {
"ESOL (logS)": -8.1182756,
"LogP": 2.0372,
"Molecular Weight": 420.45800000000014,
"QED": 0.5375665593600796
} | C22H28O8 | ['[3*]OC', '[15*][C@H]1[C@H](c2cc([16*])c(O)c([16*])c2)c2c(cc([16*])c(O)c2[16*])C[C@@H]1[15*]', '[3*]OC', '[3*]OC', '[8*]CO', '[8*]CO', '[3*]OC'] | [['[3*]OC', '[15*][C@H]1[C@H](c2cc([16*])c(O)c([16*])c2)c2c(cc([16*])c(O)c2[16*])C[C@@H]1[15*]', ['3', '16']], ['[3*]OC', '[15*][C@H]1[C@H](c2cc([16*])c(O)c([16*])c2)c2c(cc([16*])c(O)c2[16*])C[C@@H]1[15*]', ['3', '16']], ['[3*]OC', '[15*][C@H]1[C@H](c2cc([16*])c(O)c([16*])c2)c2c(cc([16*])c(O)c2[16*])C[C@@H]1[15*]', ['3... |
COc1ccc(C(=O)O[C@H]2C=CC=C3C[C@@]4(SC)C(=O)N(C)[C@](Cc5ccccc5)(SC)C(=O)N4[C@@H]32)cc1O | {
"ESOL (logS)": -10.369204200000004,
"LogP": 3.8566000000000034,
"Molecular Weight": 566.7010000000004,
"QED": 0.5052145937406661
} | C29H30N2O6S2 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[13*]C1([13*])C(=O)N2[C@H]3C(=CC=C[C@@H]3[15*])C[C@@]2([15*])C(=O)N1C', '[11*]SC', '[8*]C[8*]', '[16*]c1ccccc1', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1([13*])C(=O)N2[C@H]3C(=CC=C[C@@H]3[15*])C[C@@]2([15*])C(=O)N1C', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[13*]C1([13*])C(=O)N2[C@H]3C(=CC=C[C@@H]3[15*])C[C@@]2([15*])C(=O)N1C', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[16*... |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC[C@H](C)[C@@H](O)C1 | {
"ESOL (logS)": -4.2777633999999995,
"LogP": 1.02532,
"Molecular Weight": 317.389,
"QED": 0.8696554356027565
} | C17H23N3O3 | ['[16*]c1c(C)[nH]c(=O)c(C#N)c1C', '[1*]C(=O)CC[8*]', '[5*]N1CC[C@H](C)[C@@H](O)C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC[C@H](C)[C@@H](O)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C', ['8', '16']]] |
CCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -7.9347596,
"LogP": 0.3294999999999995,
"Molecular Weight": 304.383,
"QED": 0.36179956926767937
} | C15H28O6 | ['[7*]=CCCCCCC', '[4*]CC=[7*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[7*]=CCCCCCC', '[4*]CC=[7*]', ['7', '7']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
CN1Cc2cc([N+](=O)[O-])ccc2N1 | {
"ESOL (logS)": -2.2221827999999997,
"LogP": 1.3671,
"Molecular Weight": 179.179,
"QED": 0.5221011308975181
} | C8H9N3O2 | ['CN1Cc2cc([N+](=O)[O-])ccc2N1'] | [] |
C#Cc1cccc(NC(=O)CNC(=O)NCc2ncn(C)n2)c1 | {
"ESOL (logS)": -5.0960736,
"LogP": 0.23429999999999995,
"Molecular Weight": 312.333,
"QED": 0.6881563545788926
} | C15H16N6O2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5 | {
"ESOL (logS)": -6.849151400000002,
"LogP": 4.013100000000002,
"Molecular Weight": 428.5320000000002,
"QED": 0.6405914572931125
} | C27H28N2O3 | ['[4*]CC=C', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3([15*])[C@H]1C5', '[3*]OC'] | [['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3([15*])[C@H]1C5', ['3', '15']], ['[4*]CC=C', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3([15*])[C@H]1C5', ['4', '5']]] |
CCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -13.267502000000004,
"LogP": 6.487920000000005,
"Molecular Weight": 485.5020000000001,
"QED": 0.33994685367615485
} | C27H26F3NO4 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(C)c([16*])c1', '[6*]C(=O)O', '[4*]C[8*]', '[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*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
CCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl.Cl | {
"ESOL (logS)": -34.21696680000001,
"LogP": 6.653500000000011,
"Molecular Weight": 1002.139,
"QED": 0.02961103593337561
} | C51H78Cl2N8O8 | ['[4*]CCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C... |
CNC(=O)C(C)NS(=O)(=O)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.0983073999999995,
"LogP": 1.1181999999999999,
"Molecular Weight": 310.29699999999997,
"QED": 0.8748425406725759
} | C11H13F3N2O3S | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']]] |
COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | {
"ESOL (logS)": -10.217456800000003,
"LogP": 2.869200000000001,
"Molecular Weight": 435.7840000000002,
"QED": 0.37554681108622345
} | C16H14ClN7O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nn[nH]n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn[nH]n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['8', '16']], ['[4*]... |
O=C(O)Cn1c2c(c3cccc(Cl)c31)CN(C(=O)c1ccccc1)CC2 | {
"ESOL (logS)": -6.336698000000001,
"LogP": 3.5778000000000016,
"Molecular Weight": 368.8200000000001,
"QED": 0.7682100917082447
} | C20H17ClN2O3 | ['[8*]CC(=O)O', '[5*]N1CCc2c(c3cccc(Cl)c3n2[9*])C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(c3cccc(Cl)c3n2[9*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC(=O)O', '[5*]N1CCc2c(c3cccc(Cl)c3n2[9*])C1', ['8', '9']]] |
Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1 | {
"ESOL (logS)": -9.863797200000004,
"LogP": 4.540420000000004,
"Molecular Weight": 362.4730000000001,
"QED": 0.759566034249975
} | C23H26N2O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8'... |
CC(=O)N1CCN(C(=O)Nc2cnns2)CC1 | {
"ESOL (logS)": -1.9143615999999997,
"LogP": 0.2340999999999998,
"Molecular Weight": 255.303,
"QED": 0.7790614998186407
} | C9H13N5O2S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cnns1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnns1', ['5', '14']]] |
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.854936200000002,
"LogP": 3.468860000000002,
"Molecular Weight": 365.4120000000001,
"QED": 0.768355800976585
} | C20H20FN5O | ['[14*]c1nc(C)cc(C)n1', '[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[9*]n1nc(C)cc1[14*]', '[14*]c1nc(C)cc(C)n1', ['9', '14']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CC1CCCCC1NC(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -4.909766800000002,
"LogP": 3.4170000000000016,
"Molecular Weight": 274.36400000000003,
"QED": 0.8678785163645494
} | C16H22N2O2 | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']]] |
COC(=O)c1cccc(COC(=O)c2ccc(O)cc2O)c1 | {
"ESOL (logS)": -5.558230399999999,
"LogP": 2.2414000000000005,
"Molecular Weight": 302.282,
"QED": 0.8413440856769046
} | C16H14O6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc2c(CCCN3CCCC[C@@H]3C)cccc2c1 | {
"ESOL (logS)": -8.185042400000004,
"LogP": 4.655400000000005,
"Molecular Weight": 297.44199999999995,
"QED": 0.7958735937386254
} | C20H27NO | ['[3*]OC', '[16*]c1ccc2c([16*])cccc2c1', '[4*]CCC[8*]', '[5*]N1CCCC[C@@H]1C'] | [['[3*]OC', '[16*]c1ccc2c([16*])cccc2c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCCC[C@@H]1C', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccc2c([16*])cccc2c1', ['8', '16']]] |
COCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C | {
"ESOL (logS)": -9.346671,
"LogP": 1.6623999999999992,
"Molecular Weight": 343.4450000000001,
"QED": 0.6377484046883887
} | C16H25NO5S | ['[3*]OC', '[4*]CCS([12*])(=O)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC', ['1', '3']], ['[3*]OC', '[4*]CCS([12*])(=O)=O', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCN(CCC)C(=O)Nc1ccc2c(c1)nnn2C | {
"ESOL (logS)": -6.569193200000002,
"LogP": 2.622200000000001,
"Molecular Weight": 275.35600000000005,
"QED": 0.9119814619818659
} | C14H21N5O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)nnn2C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)nnn2C', ['5', '16']]] |
Cc1nn(C)c2ncc(NCc3ccccc3)cc12 | {
"ESOL (logS)": -5.1143468,
"LogP": 2.888820000000001,
"Molecular Weight": 252.321,
"QED": 0.779064355487018
} | C15H16N4 | ['[16*]c1cnc2c(c1)c(C)nn2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#CCCN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -7.484611000000002,
"LogP": 3.405280000000002,
"Molecular Weight": 343.43300000000005,
"QED": 0.7114040846963077
} | C16H13N3O2S2 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[14*]c1nc2ccccc2s1', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
O=S(=O)(NCCNC1=NCCN1)c1cccc2cnccc12 | {
"ESOL (logS)": -4.965215000000001,
"LogP": 0.06190000000000051,
"Molecular Weight": 319.39000000000004,
"QED": 0.6775739037962009
} | C14H17N5O2S | ['[12*]S(=O)(=O)c1cccc2cnccc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]NC1=NCCN1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]NC1=NCCN1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']]] |
Cc1ccc2ncc(C(=O)N3CC4CCCC4C3)n2c1 | {
"ESOL (logS)": -3.6362942,
"LogP": 2.5148200000000003,
"Molecular Weight": 269.34799999999996,
"QED": 0.797472895555102
} | C16H19N3O | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N1CC2CCCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCCC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
O=C(CC1CCCCC1)NCc1cnn2ccccc12 | {
"ESOL (logS)": -6.058623800000001,
"LogP": 2.9209000000000014,
"Molecular Weight": 271.36400000000003,
"QED": 0.9290256363066438
} | C16H21N3O | ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cnn2ccccc12', ['8', '16']]] |
N#Cc1c2c(c(-c3ccc(O)cc3)[nH]c1=O)CCC2 | {
"ESOL (logS)": -3.1420569999999994,
"LogP": 2.1078799999999998,
"Molecular Weight": 252.27299999999994,
"QED": 0.8155755296044518
} | C15H12N2O2 | ['[14*]c1[nH]c(=O)c(C#N)c2c1CCC2', '[16*]c1ccc(O)cc1'] | [['[14*]c1[nH]c(=O)c(C#N)c2c1CCC2', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CN(C)CCCNC(=S)/N=c1\sccn1Cc1ccccc1Cl | {
"ESOL (logS)": -8.1138118,
"LogP": 2.978200000000001,
"Molecular Weight": 368.95900000000006,
"QED": 0.6281150933946178
} | C16H21ClN4S2 | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]NC(=S)/N=c1\\sccn1[9*]', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]NC(=S)/N=c1\\sccn1[9*]', ['4', '5']], ['[8*]C[8*]', '[5*]NC(=S)/N=c1\\sccn1[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1c(O)c2ccccc2c2c1sc(NCCc1ccccc1)[n+]2C.[Cl-] | {
"ESOL (logS)": -5.834099,
"LogP": 1.55162,
"Molecular Weight": 384.932,
"QED": 0.5236855597940783
} | C21H21ClN2OS | ['[14*]c1sc2c(C)c(O)c3ccccc3c2[n+]1C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[Cl-]'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(C)c(O)c3ccccc3c2[n+]1C', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1 | {
"ESOL (logS)": -6.5505802000000015,
"LogP": 3.117420000000001,
"Molecular Weight": 341.3880000000001,
"QED": 0.8650081165861465
} | C18H15NO4S | ['[16*]c1cccc(C)c1', '[10*]N1C(=O)CC([15*])C1=O', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1cccc(C)c1', ['10', '16']], ['[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCC1C(=O)NCCN1Cc1cnc(C(C)(C)C)s1 | {
"ESOL (logS)": -4.829965,
"LogP": 2.151,
"Molecular Weight": 281.42499999999995,
"QED": 0.9231376783670909
} | C14H23N3OS | ['[8*]CC', '[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[8*]CC', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cnc([14*])s1', ['8', '14']]] |
CC(C)(C)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 | {
"ESOL (logS)": -3.9343432000000016,
"LogP": 3.9513000000000025,
"Molecular Weight": 333.3910000000001,
"QED": 0.38813818945663503
} | C20H19N3O2 | ['[8*]C(C)(C)C', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=C1Nc2ccccc2/C1=N\\O'] | [['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=C1Nc2ccccc2/C1=N\\O', ['7', '7']], ['[8*]C(C)(C)C', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['8', '16']]] |
O=C1C(Sc2ncn[nH]2)CCN1c1ccccc1 | {
"ESOL (logS)": -4.4164454,
"LogP": 1.7022999999999997,
"Molecular Weight": 260.322,
"QED": 0.9121206918936592
} | C12H12N4OS | ['[10*]N1CCC([15*])C1=O', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[16*]c1ccccc1'] | [['[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1', ['10', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']], ['[11*]S[11*]', '[10*]N1CCC([15*])C1=O', ['11', '15']]] |
Br.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1 | {
"ESOL (logS)": -7.309809200000001,
"LogP": 4.357500000000003,
"Molecular Weight": 457.19100000000003,
"QED": 0.6434901466016142
} | C16H15Br2N3OS | ['Br', '[4*]CC([6*])=O', '[5*]N1C2=NCCCN2c2ccccc21', '[14*]c1ccc(Br)s1'] | [['[4*]CC([6*])=O', '[5*]N1C2=NCCCN2c2ccccc21', ['4', '5']], ['[4*]CC([6*])=O', '[14*]c1ccc(Br)s1', ['6', '14']]] |
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