smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)c1cccc(OC(=O)Cc2c(C)noc2C)c1 | {
"ESOL (logS)": -5.828933800000001,
"LogP": 2.6421400000000013,
"Molecular Weight": 273.28799999999995,
"QED": 0.4863279571152493
} | C15H15NO4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccc(C(=O)NCCCO)cc1NC(C)=O | {
"ESOL (logS)": -5.951495399999999,
"LogP": 0.7658,
"Molecular Weight": 266.29699999999997,
"QED": 0.6634750687259457
} | C13H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=C1N=c2ccc(Nc3nc4nonc4nc3N/N=C/c3ccccc3OCc3ccc(Cl)cc3Cl)cc2=N1 | {
"ESOL (logS)": -11.252668200000002,
"LogP": 4.461000000000003,
"Molecular Weight": 560.3610000000001,
"QED": 0.20695642387198493
} | C25H15Cl2N9O3 | ['[16*]c1ccc2c(c1)=NC(=O)N=2', '[5*]N[5*]', '[14*]c1nc2nonc2nc1N/N=C/c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2nonc2nc1N/N=C/c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2nonc2nc1N/N=C/c1ccccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)=NC(=O)N=2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Cc1ccccc1OCc1ccc(C(=O)N(C)Cc2ccnn2C)o1 | {
"ESOL (logS)": -8.0530626,
"LogP": 3.172720000000001,
"Molecular Weight": 339.39500000000004,
"QED": 0.6919641873785429
} | C19H21N3O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', ... |
Cc1ccc(-n2nnc(CO)c2C)cc1Br | {
"ESOL (logS)": -4.0868064,
"LogP": 2.13894,
"Molecular Weight": 282.141,
"QED": 0.917715723594679
} | C11H12BrN3O | ['[16*]c1ccc(C)c(Br)c1', '[9*]n1nnc([14*])c1C', '[8*]CO'] | [['[8*]CO', '[9*]n1nnc([14*])c1C', ['8', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc(C)c(Br)c1', ['9', '16']]] |
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OCCO[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | {
"ESOL (logS)": -16.030125800000008,
"LogP": 5.618000000000008,
"Molecular Weight": 919.1590000000004,
"QED": 0.13211929701839373
} | C50H78O15 | ['[8*][C@@H](C)CC', '[13*][C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H](O)[C@H](C)O1',... | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])... |
COc1ccc(CNC(=O)C(C)Sc2n[nH]c(=O)n2C2CC2)cc1 | {
"ESOL (logS)": -7.7307506,
"LogP": 1.7118999999999993,
"Molecular Weight": 348.4280000000001,
"QED": 0.7437873430470479
} | C16H20N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1... |
COc1ccc(C)n2nc(/C=C/c3nc(-c4cccs4)cn3C)nc12 | {
"ESOL (logS)": -6.8344906000000005,
"LogP": 3.678720000000002,
"Molecular Weight": 351.43500000000006,
"QED": 0.5627202535690753
} | C18H17N5OS | ['[3*]OC', '[7*]=Cc1nc2c([16*])ccc(C)n2n1', '[7*]=Cc1nc([14*])cn1C', '[14*]c1cccs1'] | [['[3*]OC', '[7*]=Cc1nc2c([16*])ccc(C)n2n1', ['3', '16']], ['[7*]=Cc1nc2c([16*])ccc(C)n2n1', '[7*]=Cc1nc([14*])cn1C', ['7', '7']], ['[7*]=Cc1nc([14*])cn1C', '[14*]c1cccs1', ['14', '14']]] |
CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2)C1=O | {
"ESOL (logS)": -9.228576400000001,
"LogP": 4.319100000000003,
"Molecular Weight": 412.5070000000002,
"QED": 0.6605527704819929
} | C23H24O5S | ['[8*]CC', '[13*]C1([13*])OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc([16*])cc2)C1=O', '[8*]CC', '[6*]C(C)=O'] | [['[6*]C(C)=O', '[13*]C1([13*])OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc([16*])cc2)C1=O', ['6', '16']], ['[8*]CC', '[13*]C1([13*])OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc([16*])cc2)C1=O', ['8', '13']], ['[8*]CC', '[13*]C1([13*])OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc([16*])cc2)C1=O', ['8', '13']]] |
CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12 | {
"ESOL (logS)": -11.139580000000002,
"LogP": 4.467820000000003,
"Molecular Weight": 477.55700000000024,
"QED": 0.48108023510220543
} | C28H31NO6 | ['[8*]CCCC', '[16*]c1ccc2c([16*])cc(=O)oc2c1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])([15*])CC1', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1C', ['3', '16']], ['[6*]C(=O)O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[8*]CCCC', '[16*]c1ccc2c([16*])cc(=O)oc2c1C', ['8', '16']], ['[5*]N1CCC([15*])([15*])CC1... |
CN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(C)Cc2ccccc2)cc1O)Cc1ccccc1 | {
"ESOL (logS)": -21.461070000000007,
"LogP": 5.942200000000006,
"Molecular Weight": 602.8200000000004,
"QED": 0.09424617696025914
} | C36H50N4O4 | ['[5*]N([5*])C', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)c([16*])cc1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['... |
CC(=O)c1cccc(NC(=O)C(C)Oc2cccc(C(C)=O)c2)c1 | {
"ESOL (logS)": -8.170870800000001,
"LogP": 3.4978000000000025,
"Molecular Weight": 325.3640000000001,
"QED": 0.8251313348953719
} | C19H19NO4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CO[C@@H](C)C(=O)Nc1cccc(-n2nnnc2SC)c1 | {
"ESOL (logS)": -5.6860704,
"LogP": 1.3576,
"Molecular Weight": 293.35200000000003,
"QED": 0.8381789284528248
} | C12H15N5O2S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1[14*]', '[11*]SC'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]SC', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CC/C(CCCCC/C=C\CCCCCCCC(=O)O)=N/O | {
"ESOL (logS)": -16.036707200000002,
"LogP": 5.548600000000004,
"Molecular Weight": 311.46599999999995,
"QED": 0.136897597931094
} | C18H33NO3 | ['[7*]=CCCCCC/C(CC)=N\\O', '[7*]=CCCCCCCCC(=O)O'] | [['[7*]=CCCCCC/C(CC)=N\\O', '[7*]=CCCCCCCCC(=O)O', ['7', '7']]] |
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1 | {
"ESOL (logS)": -6.949983500000003,
"LogP": 3.152890000000001,
"Molecular Weight": 423.4940000000003,
"QED": 0.6526741859502483
} | C22H21N3O4S | ['[1*]C(=O)CCC[8*]', '[9*]n1c(=S)[nH]c2cc3c(cc2c1=O)OCO3', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=S)[nH]c2cc3c(cc2c1=O)OCO3', ['8', '9']]] |
CCOc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1 | {
"ESOL (logS)": -7.814775200000003,
"LogP": 4.4078000000000035,
"Molecular Weight": 403.52600000000024,
"QED": 0.7020762668678233
} | C25H29N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3', ['6', '16']]] |
O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cccc2ccccc12 | {
"ESOL (logS)": -11.180897600000002,
"LogP": 2.7818000000000005,
"Molecular Weight": 427.47800000000024,
"QED": 0.48166188767703433
} | C22H21NO6S | ['[4*][C@H](C=O)CC(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[4*][C@H](C=O)CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[4*]CC[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
c1csc(-c2cc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -4.138255600000002,
"LogP": 3.8964000000000016,
"Molecular Weight": 199.27800000000002,
"QED": 0.6115226325485357
} | C12H9NS | ['[14*]c1cccs1', '[14*]c1cc2ccccc2[nH]1'] | [['[14*]c1cccs1', '[14*]c1cc2ccccc2[nH]1', ['14', '14']]] |
CCN(CC)CCNC(=O)c1ccc([N+](=O)[O-])cc1OC.Cl | {
"ESOL (logS)": -8.742144,
"LogP": 2.0968000000000004,
"Molecular Weight": 331.8,
"QED": 0.5821564750956845
} | C14H22ClN3O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O... |
COc1ccc(NC(=O)N2CC(C)CC(C)C2)cc1N1CCCC1=O | {
"ESOL (logS)": -6.036780600000002,
"LogP": 3.331800000000002,
"Molecular Weight": 345.44300000000015,
"QED": 0.91387685579651
} | C19H27N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
C[C@@H]1[C@H](N)[C@H]1c1ccccc1.Cl | {
"ESOL (logS)": -2.9532984000000013,
"LogP": 2.169000000000001,
"Molecular Weight": 183.682,
"QED": 0.7098545491424324
} | C10H14ClN | ['[15*][C@H]1[C@H](C)[C@@H]1N', '[16*]c1ccccc1', 'Cl'] | [['[15*][C@H]1[C@H](C)[C@@H]1N', '[16*]c1ccccc1', ['15', '16']]] |
CCc1nnc(NC(=O)COc2cc(C)cc(C)c2)s1 | {
"ESOL (logS)": -6.673480400000001,
"LogP": 2.734840000000001,
"Molecular Weight": 291.376,
"QED": 0.9196672813425044
} | C14H17N3O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1ccc(-c2ccc3ncnc(N(C)Cc4csc(C)n4)c3c2)cc1OC | {
"ESOL (logS)": -9.309019800000003,
"LogP": 4.715320000000005,
"Molecular Weight": 406.51100000000014,
"QED": 0.4619198291734796
} | C22H22N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1csc(C)n1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[16*]c1ccc([16*])c([16*])c1', '[14*]c1ncnc2ccc([16*])c... |
Cc1cccc2c(Br)cnc(N3CCOCC3)c12 | {
"ESOL (logS)": -4.266245800000001,
"LogP": 3.1423200000000016,
"Molecular Weight": 307.1910000000001,
"QED": 0.8091331298272824
} | C14H15BrN2O | ['[14*]c1ncc(Br)c2cccc(C)c12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ncc(Br)c2cccc(C)c12', ['5', '14']]] |
CC1=C(C#N)C(c2ccc(F)cc2F)C(C(=O)OC(C)(C)C)=C(C)N1 | {
"ESOL (logS)": -5.698411800000002,
"LogP": 4.064880000000002,
"Molecular Weight": 346.37700000000007,
"QED": 0.8203306697973454
} | C19H20F2N2O2 | ['[1*]C(=O)C1=C(C)NC(C)=C(C#N)C1[15*]', '[16*]c1ccc(F)cc1F', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C#N)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(C)=C(C#N)C1[15*]', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)O)cc3)cnc2n1 | {
"ESOL (logS)": -12.387497200000002,
"LogP": 2.7827,
"Molecular Weight": 598.4510000000002,
"QED": 0.14774813710461696
} | C26H25Cl2N9O4 | ['[14*]c1cnc2nc(N)nc(N)c2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CCC([4*])C(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([4*])C(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16... |
CN1CCN(C(=O)CCC(=O)c2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -5.5112364000000005,
"LogP": 1.7017,
"Molecular Weight": 296.31700000000006,
"QED": 0.7941564462566526
} | C15H18F2N2O2 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
Cc1cc(-c2ccccc2)c2c(nn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1C#N | {
"ESOL (logS)": -8.952479600000004,
"LogP": 7.0636000000000045,
"Molecular Weight": 436.51800000000014,
"QED": 0.29823602761214824
} | C30H20N4 | ['[14*]c1cc([14*])n2nc3c(C#N)c(C)cc([16*])c3c2n1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[14*]c1cc([14*])n2nc3c(C#N)c(C)cc([16*])c3c2n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])n2nc3c(C#N)c(C)cc([16*])c3c2n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])n2nc3c(C#N)c(C)cc([16*])c3c2n1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(O)COc1ccc(Br)cc1CP(=O)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -10.305301800000002,
"LogP": 4.426600000000003,
"Molecular Weight": 445.2490000000001,
"QED": 0.5471791741501166
} | C21H18BrO4P | ['[4*]CC(=O)O', '[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', '[8*]CP(=O)(c1ccccc1)c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[8*]CP(=O)(c1ccccc1)c1ccccc1', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']]] |
CSc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1 | {
"ESOL (logS)": -5.4183338,
"LogP": 3.0692400000000015,
"Molecular Weight": 272.37299999999993,
"QED": 0.6354544693550197
} | C15H16N2OS | ['[11*]SC', '[16*]c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1'] | [['[11*]SC', '[16*]c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1', ['11', '16']]] |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Br | {
"ESOL (logS)": -9.299307000000002,
"LogP": 4.653900000000004,
"Molecular Weight": 379.25,
"QED": 0.6848505151317983
} | C18H19BrO4 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(Br)c1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(Br)c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c(Br)c1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['7'... |
O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cccc(O)c3)cc1)CC2)C1CC1 | {
"ESOL (logS)": -10.359000200000004,
"LogP": 6.093800000000005,
"Molecular Weight": 414.5010000000002,
"QED": 0.5118594160088986
} | C27H26O4 | ['[8*]C([8*])CC(=O)O', '[13*]C1CCc2ccc([16*])cc2O1', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(O)c1', '[15*]C1CC1'] | [['[8*]C([8*])CC(=O)O', '[15*]C1CC1', ['8', '15']], ['[8*]C([8*])CC(=O)O', '[13*]C1CCc2ccc([16*])cc2O1', ['8', '16']], ['[13*]C1CCc2ccc([16*])cc2O1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc(O)c1', ['16', '16']]] |
CCCCCC[C@@H](C(=O)C1C[C@@H](Oc2ccc(CC(=O)O)cc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 | {
"ESOL (logS)": -17.815867200000003,
"LogP": 4.648200000000002,
"Molecular Weight": 655.7260000000003,
"QED": 0.12357221773502607
} | C32H37N3O10S | ['[6*]C(=O)[C@@H]([8*])CCCCCC', '[15*]C1C[C@@H]([15*])C[C@H]1[15*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC(=O)O', '[6*]C(=O)O', '[9*]n1cnc([14*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1S(=O)(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1C[C@@H]([15*])C[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cnc([14*])c1', ['5', '14']], ['[6*]C(=O)[C@@H]([8*])CCCCCC', '[15*]C1C[C@@H]([15*])C[C@H]1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C1C[... |
COC(=O)[C@H]1CC[C@H](C(=O)N2CC[C@](c3ccc(C(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1 | {
"ESOL (logS)": -11.542563400000002,
"LogP": 5.914800000000005,
"Molecular Weight": 623.5869999999999,
"QED": 0.22707234509756585
} | C28H28F7NO5S | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1ccc([16*])cc1', '[8*]C(C(F)(F)F)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]C(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]... |
O=C(CNC1CC1)OCc1ccc2c(c1)CCCO2 | {
"ESOL (logS)": -5.9684742,
"LogP": 1.8068,
"Molecular Weight": 261.32099999999997,
"QED": 0.8211583502992856
} | C15H19NO3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCCO2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCCO2', ['8', '16']]] |
CCc1onc(C)c1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -4.679042200000001,
"LogP": 2.630020000000001,
"Molecular Weight": 338.40800000000013,
"QED": 0.8953776399616113
} | C16H26N4O4 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])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*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16... |
COc1c(O)c(CN2CCC[C@H]2CO)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O | {
"ESOL (logS)": -4.371227600000001,
"LogP": -1.2439,
"Molecular Weight": 441.4330000000001,
"QED": 0.3020871215611163
} | C20H27NO10 | ['[3*]OC', '[13*][C@H]1O[C@H]2c3c(O)c([16*])c(O)c([16*])c3C(=O)O[C@@H]2[C@@H](O)[C@@H]1O', '[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[8*]CO', '[8*]CO'] | [['[3*]OC', '[13*][C@H]1O[C@H]2c3c(O)c([16*])c(O)c([16*])c3C(=O)O[C@@H]2[C@@H](O)[C@@H]1O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[8*]CO', '[13*][C@H]1O[C@H]2c3c(O)c([16*])c(O)c([16*])c3C(=O)O[C@@H]2[C@@H](O)[C@@H]1O', ['8', '13']], ['[4*]C[8... |
COc1ccc(S(=O)(=O)Nc2ccc(CCO)cc2)cc1 | {
"ESOL (logS)": -7.069104199999999,
"LogP": 2.0307999999999997,
"Molecular Weight": 307.371,
"QED": 0.8560011755846108
} | C15H17NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CCO'] | [['[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*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCc1ncn2c1CN(S(=O)(=O)c1cccc(OC)c1)CC2 | {
"ESOL (logS)": -6.018724200000001,
"LogP": 1.2426000000000001,
"Molecular Weight": 337.4010000000002,
"QED": 0.8206797115184963
} | C15H19N3O4S | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCn2cnc([14*])c2C1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCn2cnc([14*])c2C1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCn2cnc([14*])c2C1', ['8', '14']]] |
CCN(CCO)C(=O)Cc1csc(-c2ccc(C)o2)n1 | {
"ESOL (logS)": -7.0288677999999996,
"LogP": 2.0948199999999995,
"Molecular Weight": 294.37600000000003,
"QED": 0.8856700171701786
} | C14H18N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccc(C)o1', ['14', '14']]] |
Cc1cnc(NC(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)s1 | {
"ESOL (logS)": -5.439947200000001,
"LogP": 2.6435200000000005,
"Molecular Weight": 340.4080000000001,
"QED": 0.7692663891386909
} | C17H16N4O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CN1C(=S)NC(=O)/C1=C\c1cn(CCCCCOc2ccc(/C(N)=N/O)cc2)c2ccccc12 | {
"ESOL (logS)": -11.180733,
"LogP": 3.672500000000001,
"Molecular Weight": 477.59000000000015,
"QED": 0.08261347605155361
} | C25H27N5O3S | ['[7*]=C1C(=O)NC(=S)N1C', '[7*]=Cc1cn([9*])c2ccccc12', '[4*]CCCCC[8*]', '[3*]O[3*]', '[16*]c1ccc(/C(N)=N/O)cc1'] | [['[3*]O[3*]', '[4*]CCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(/C(N)=N/O)cc1', ['3', '16']], ['[7*]=C1C(=O)NC(=S)N1C', '[7*]=Cc1cn([9*])c2ccccc12', ['7', '7']], ['[4*]CCCCC[8*]', '[7*]=Cc1cn([9*])c2ccccc12', ['8', '9']]] |
N#CCc1ccc2cc(N3CCOCC3)ccc2n1 | {
"ESOL (logS)": -3.973103399999999,
"LogP": 2.13748,
"Molecular Weight": 253.30499999999992,
"QED": 0.8223914002470728
} | C15H15N3O | ['[8*]CC#N', '[14*]c1ccc2cc([16*])ccc2n1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ccc2cc([16*])ccc2n1', ['5', '16']], ['[8*]CC#N', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '14']]] |
CC(=O)Nc1nc(C)c(-c2ccc(F)cc2)s1 | {
"ESOL (logS)": -4.6339402000000005,
"LogP": 3.216020000000001,
"Molecular Weight": 250.298,
"QED": 0.8887876912650939
} | C12H11FN2OS | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCC(O)Cn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1 | {
"ESOL (logS)": -11.527925400000004,
"LogP": 4.092200000000004,
"Molecular Weight": 501.5870000000004,
"QED": 0.35615953726332333
} | C28H31N5O4 | ['[8*]CC(O)CC', '[9*]n1cc([16*])cn1', '[14*]c1cc2cc([16*])ccc2cn1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1',... |
CCN1C(=O)Cc2cc(C(=O)NCCC(C)C)ccc21 | {
"ESOL (logS)": -6.5371018,
"LogP": 2.3715,
"Molecular Weight": 274.364,
"QED": 0.8958423591288227
} | C16H22N2O2 | ['[16*]c1ccc2c(c1)CC(=O)N2CC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CC(=O)N2CC', ['6', '16']]] |
c1cc(COC[C@@]23CCC[C@@H]2CN(C2CCOCC2)C3)ccn1 | {
"ESOL (logS)": -7.0519180000000015,
"LogP": 2.8793000000000015,
"Molecular Weight": 316.44500000000005,
"QED": 0.8364716976189344
} | C19H28N2O2 | ['[16*]c1ccncc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1C[C@H]2CCC[C@@]2([15*])C1', '[15*]C1CCOCC1', ['5', '15']], ['[4*]C[8*]', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCN1C[C@H](C(=O)Nc2cc(Cl)ccc2Oc2ccc(C)cc2)CC1=O | {
"ESOL (logS)": -8.263683000000002,
"LogP": 4.247620000000003,
"Molecular Weight": 372.85200000000015,
"QED": 0.8531619804723344
} | C20H21ClN2O3 | ['[8*]CC', '[10*]N1C[C@H]([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1C[C@H]([15*])CC1=O', ['8', '10']]] |
Cn1nncc1CN1CCOC(c2ccccc2Cl)C1 | {
"ESOL (logS)": -4.831633999999999,
"LogP": 2.042,
"Molecular Weight": 292.77000000000004,
"QED": 0.8682376444618115
} | C14H17ClN4O | ['[14*]c1cnnn1C', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnnn1C', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Cl', ['13', '16']]] |
Cc1cccc(C(=O)N2CCC3C2CCC(=O)N3c2ccccc2)n1 | {
"ESOL (logS)": -4.965599000000001,
"LogP": 2.8001200000000015,
"Molecular Weight": 335.407,
"QED": 0.8478884152267492
} | C20H21N3O2 | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N1CCC2C1CCC(=O)N2[10*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[5*]N1CCC2C1CCC(=O)N2[10*]', '[16*]c1ccccc1', ['10', '16']]] |
CCCCCCCCC1C(CCC)=NOC1CCCCCCCC(=O)OC | {
"ESOL (logS)": -18.813360200000005,
"LogP": 6.811800000000008,
"Molecular Weight": 381.6010000000002,
"QED": 0.20522842809384273
} | C23H43NO3 | ['[8*]CCCCCCCC', '[13*]C1ON=C(CCC)C1[15*]', '[1*]C(=O)CCCCCCC[8*]', '[3*]OC'] | [['[1*]C(=O)CCCCCCC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCCCCC[8*]', '[13*]C1ON=C(CCC)C1[15*]', ['8', '13']], ['[8*]CCCCCCCC', '[13*]C1ON=C(CCC)C1[15*]', ['8', '15']]] |
CC(CNC(=O)c1cccc(F)c1)CN1CCCC1=O | {
"ESOL (logS)": -6.2104474,
"LogP": 1.814,
"Molecular Weight": 278.32699999999994,
"QED": 0.8927743773525623
} | C15H19FN2O2 | ['[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CC(C)C[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
CN(C)C(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 | {
"ESOL (logS)": -6.034001600000002,
"LogP": 2.988900000000002,
"Molecular Weight": 390.4830000000001,
"QED": 0.8190165598441442
} | C24H26N2O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Br.Br.CN(C)CCCSC(=N)N | {
"ESOL (logS)": -5.5571667,
"LogP": 1.72057,
"Molecular Weight": 323.09799999999996,
"QED": 0.47056689068823476
} | C6H17Br2N3S | ['Br', 'Br', '[5*]N(C)C', '[4*]CCC[4*]', '[11*]SC(=N)N'] | [['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[11*]SC(=N)N', ['4', '11']]] |
O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2o1 | {
"ESOL (logS)": -8.378357200000002,
"LogP": 3.525000000000002,
"Molecular Weight": 377.3560000000001,
"QED": 0.2894521777235716
} | C20H15N3O5 | ['[16*]c1ccc2c([16*])cc(=O)oc2c1', '[8*]C[8*]', '[9*]n1ccnc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']]] |
CCC1(CNC(=O)Nc2cc(F)c(OC)cc2OC)CC1 | {
"ESOL (logS)": -7.774718400000001,
"LogP": 3.154600000000002,
"Molecular Weight": 296.34200000000004,
"QED": 0.8474641022993501
} | C15H21FN2O3 | ['[8*]CC', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[8*]CC', '[15*]... |
O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCCO | {
"ESOL (logS)": -11.699029800000005,
"LogP": 5.552100000000008,
"Molecular Weight": 457.6140000000002,
"QED": 0.35943063776736206
} | C30H35NO3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(C(=[7*])c2ccc(O)cc2)cc1', '[7*]=C1C2CC3CC(C2)CC1C3', '[5*]N[5*]', '[4*]CCCCO'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(C(=[7*])c2ccc(O)cc2)cc1', ['7', '7']], ['[7*]=Cc1ccc(C(=[7*])c2ccc(O)cc2)cc1', '[7*]=C1C2CC3CC(C2)CC1C3', ['7', '7']]] |
CCSc1nnc(Cc2cccc(O)c2)c(=O)n1N | {
"ESOL (logS)": -4.4108044,
"LogP": 0.7605000000000002,
"Molecular Weight": 278.33700000000005,
"QED": 0.6332006683022255
} | C12H14N4O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])n(N)c1=O', '[8*]C[8*]', '[16*]c1cccc(O)c1'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1nnc([14*])n(N)c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n(N)c1=O', ['11', '14']]] |
CC1CC[NH+](Cc2csc(CS(C)(=O)=O)n2)CC1 | {
"ESOL (logS)": -4.5811402,
"LogP": 0.5024999999999997,
"Molecular Weight": 289.446,
"QED": 0.8781816064340753
} | C12H21N2O2S2+ | ['[5*][NH+]1CCC(C)CC1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]CS(C)(=O)=O'] | [['[4*]C[8*]', '[5*][NH+]1CCC(C)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CS(C)(=O)=O', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -5.965918200000004,
"LogP": 5.186800000000005,
"Molecular Weight": 362.9410000000002,
"QED": 0.6015429402179886
} | C22H31ClO2 | ['[6*]C(C)=O', '[15*][C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[6*]C(C)=O', '[15*][C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']]] |
CCCC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 | {
"ESOL (logS)": -7.505432400000003,
"LogP": 4.045100000000003,
"Molecular Weight": 390.4870000000002,
"QED": 0.856651422674884
} | C23H26N4O2 | ['[1*]C(=O)CCC', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1'] | [['[1*]C(=O)CCC', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['5', '16']]] |
CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@@H]1OS(=O)(=O)... | {
"ESOL (logS)": -47.2412792,
"LogP": -5.204400000000018,
"Molecular Weight": 2030.9760000000022,
"QED": 0.019990969075118947
} | C45H83NO61S13 | ['[1*]C(=O)CCCCCCCCCCCCCCCCC', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', '[4*]C[8*]', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', '[4*]C[8*]', '[3*]OS(=O)(=O)O', '[3*]OS(=O)... | [['[1*]C(=O)CCCCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13... |
Cc1cc(C)n(CCCNC(=O)c2cc(-c3cccs3)n[nH]2)n1 | {
"ESOL (logS)": -7.606593,
"LogP": 2.7716400000000005,
"Molecular Weight": 329.42900000000003,
"QED": 0.6828568807541117
} | C16H19N5OS | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1', ['14', '14']]] |
CCCNC(=O)c1ccc(-c2ccc(C)cc2C)nc1N | {
"ESOL (logS)": -6.1720122,
"LogP": 3.087440000000001,
"Molecular Weight": 283.375,
"QED": 0.9056779292745393
} | C17H21N3O | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1ccc(C)cc1C', ['14', '16']]] |
Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | {
"ESOL (logS)": -5.864254600000002,
"LogP": 4.419320000000003,
"Molecular Weight": 326.4650000000001,
"QED": 0.8027876044705736
} | C19H22N2OS | ['[16*]c1ccc(C)cc1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN1CCN(C(C)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1 | {
"ESOL (logS)": -8.3949998,
"LogP": 2.1184999999999996,
"Molecular Weight": 533.604,
"QED": 0.4366356121473127
} | C29H32FN5O4 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C', '[13*][C@@]1(C#Cc2ccc([16*])cc2)NC(=O)NC1=O', '[8*]C[8*]', '[10*]N1Cc2ccc([16*])c(F)c2C1=O', '[3*]OC'] | [['[3*]OC', '[10*]N1Cc2ccc([16*])c(F)c2C1=O', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]C[8*]', '[10*]N1Cc2ccc([16*])c(F)c2C1=O', ['8', '10']], ['[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc([16*])cc2)NC(=O)NC1=O', ['8', '13']], ['[4*]C([8*])C', '[13*][C@... |
CNC(=O)COC(=O)C(C)Oc1ccc(F)cc1Br | {
"ESOL (logS)": -6.317835199999999,
"LogP": 1.6446999999999992,
"Molecular Weight": 334.14099999999996,
"QED": 0.8318813949437631
} | C12H13BrFNO4 | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1Br'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Br', ['3', '16']]] |
O=C(Nc1ccc2[nH]c(C3CCC3)nc2c1)C1CCOc2ccccc21 | {
"ESOL (logS)": -6.615167600000001,
"LogP": 4.335200000000003,
"Molecular Weight": 347.418,
"QED": 0.7406871955432219
} | C21H21N3O2 | ['[1*]C(=O)C1CCOc2ccccc21', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[15*]C1CCC1'] | [['[1*]C(=O)C1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[15*]C1CCC1', ['14', '15']]] |
O=C(c1ccccn1)N(CCc1ccccc1)C1CCCC1 | {
"ESOL (logS)": -7.570000600000002,
"LogP": 3.709100000000003,
"Molecular Weight": 294.3980000000001,
"QED": 0.8419644608705028
} | C19H22N2O | ['[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-] | {
"ESOL (logS)": -5.8255154000000005,
"LogP": 1.1448399999999996,
"Molecular Weight": 382.30100000000004,
"QED": 0.4899944234030826
} | C21H20BrNO | ['[6*]C(=O)C[n+]1cc(C)cc(C)c1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[Br-]'] | [['[6*]C(=O)C[n+]1cc(C)cc(C)c1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=[N+]([O-])c1ccc(CCSc2nc3c(Br)cc(Br)cc3[nH]2)cc1 | {
"ESOL (logS)": -9.402778400000003,
"LogP": 5.330900000000002,
"Molecular Weight": 457.14700000000005,
"QED": 0.3195728084001032
} | C15H11Br2N3O2S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[4*]CC[8*]', '[11*]S[11*]', '[14*]c1nc2c(Br)cc(Br)cc2[nH]1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2c(Br)cc(Br)cc2[nH]1', ['11', '14']]] |
CC1CC[S+]([O-])C1 | {
"ESOL (logS)": -0.9950331999999997,
"LogP": 0.7749,
"Molecular Weight": 118.201,
"QED": 0.4308690704553953
} | C5H10OS | ['CC1CC[S+]([O-])C1'] | [] |
C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc23)c1 | {
"ESOL (logS)": -11.737584000000004,
"LogP": 4.010100000000003,
"Molecular Weight": 392.4550000000002,
"QED": 0.415526911799894
} | C23H24N2O4 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1',... |
COc1ccc(/C=C(\C#N)n2nnc3ccncc32)cc1 | {
"ESOL (logS)": -4.867824799999999,
"LogP": 2.35658,
"Molecular Weight": 277.287,
"QED": 0.6867132226079155
} | C15H11N5O | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)n1nnc2ccncc21'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)n1nnc2ccncc21', ['7', '7']]] |
CCc1nnc2n1CCN(C(=O)Cc1c(C)nc3ccccc3c1C)C2 | {
"ESOL (logS)": -5.5284928,
"LogP": 2.59044,
"Molecular Weight": 349.4380000000001,
"QED": 0.7290096247450092
} | C20H23N5O | ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc2ccccc2c1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2ccccc2c1C', ['8', '16']]] |
COc1ccc(CNC(=O)C2CCCN2)cc1OC.O=C(O)C(=O)O | {
"ESOL (logS)": -5.220413800000001,
"LogP": 0.2276000000000008,
"Molecular Weight": 354.3590000000001,
"QED": 0.5520823058098661
} | C16H22N2O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCN1', '[3*]OC', 'O=C(O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCN1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCC1CN(C(=O)Cn2c(C)csc2=O)CCO1 | {
"ESOL (logS)": -5.0179658,
"LogP": 1.2457200000000002,
"Molecular Weight": 284.38100000000003,
"QED": 0.8358073402352638
} | C13H20N2O3S | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.316205200000006,
"LogP": 6.525740000000003,
"Molecular Weight": 652.0950000000006,
"QED": 0.17520864972481137
} | C29H29ClF3N5O5S | ['[16*]c1cc(C)cc(C)c1', '[16*]c1cc2c([16*])c([16*])c(O)nc2cc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnsn1', '[3*]O[3*]', '[4*]CC[8*]', '[13*][C@@H]1CCCCN1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c([16*])c([16*])c(O)nc2cc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnsn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2c([16*])c([16*])c(O)nc2cc1Cl', ['6', '16']], ['[4*]CC[8*]', '[13*][C@@H]1CCCCN1', ['8', '13... |
Cc1occc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 | {
"ESOL (logS)": -6.403433000000001,
"LogP": 3.221420000000001,
"Molecular Weight": 317.732,
"QED": 0.7986517323053064
} | C15H12ClN3O3 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1cc2ccnc3c2c(c1OC)N(C)C=C3.Cl | {
"ESOL (logS)": -4.7335908,
"LogP": 3.094300000000002,
"Molecular Weight": 278.739,
"QED": 0.8454407901284481
} | C14H15ClN2O2 | ['[3*]OC', '[16*]c1cc2ccnc3c2c(c1[16*])N(C)C=C3', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1cc2ccnc3c2c(c1[16*])N(C)C=C3', ['3', '16']], ['[3*]OC', '[16*]c1cc2ccnc3c2c(c1[16*])N(C)C=C3', ['3', '16']]] |
COC(=O)[C@@H](C)Oc1ccc2c(-c3cc4ccc(OC)cc4oc3=O)cc(=O)oc2c1 | {
"ESOL (logS)": -7.845450800000003,
"LogP": 3.5153000000000025,
"Molecular Weight": 422.38900000000024,
"QED": 0.3553760649361497
} | C23H18O8 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[3*]OC'] | [['[1*]C(=O)[C@H]([4*])C', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[16*]c1ccc2c([16*])cc(=O)oc2c1', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['16', '16']]] |
O=C(Nc1cccnc1)c1cc(Cl)ccc1Cl | {
"ESOL (logS)": -5.071754,
"LogP": 3.6407000000000016,
"Molecular Weight": 267.115,
"QED": 0.9020023379612274
} | C12H8Cl2N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl', ['6', '16']]] |
CCc1ccc(C(=O)N(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 | {
"ESOL (logS)": -7.252479000000002,
"LogP": 2.9125000000000014,
"Molecular Weight": 345.4200000000001,
"QED": 0.781292039178827
} | C18H19NO4S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.0699158,
"LogP": 2.9811000000000005,
"Molecular Weight": 330.29400000000004,
"QED": 0.7776572254428437
} | C16H12F2N4O2 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
COc1cc(Nc2c3ccccc3nc3c([N+](=O)[O-])cccc23)ccc1NS(C)(=O)=O | {
"ESOL (logS)": -9.189020000000003,
"LogP": 4.419900000000004,
"Molecular Weight": 438.46500000000015,
"QED": 0.2593822045487117
} | C21H18N4O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1c2ccccc2nc2c([N+](=O)[O-])cccc12', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2c([N+](=O)[O-])cccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.782403200000005,
"LogP": 4.311500000000003,
"Molecular Weight": 481.9610000000001,
"QED": 0.41865803456638917
} | C24H20ClN3O4S | ['[5*]N1C(C(=O)N/N=C(\\C)c2ccc(Cl)cc2)=C(O)c2ccccc2S1(=O)=O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1C(C(=O)N/N=C(\\C)c2ccc(Cl)cc2)=C(O)c2ccccc2S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccccn2)c1 | {
"ESOL (logS)": -7.6193566000000015,
"LogP": 3.8492000000000024,
"Molecular Weight": 309.41299999999995,
"QED": 0.8811743035935268
} | C19H23N3O | ['[16*]c1cccc(C(=C)C)c1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])(C)C', '[16*]c1cccc(C(=C)C)c1', ['8', '16']]] |
N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCC(O)CC3)c2)cc1 | {
"ESOL (logS)": -11.413590600000004,
"LogP": 4.1202400000000035,
"Molecular Weight": 501.5870000000003,
"QED": 0.1903852934030039
} | C28H31N5O4 | ['[16*]c1ccc(C(=N)N)cc1', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*... |
Nc1ccc(C(=O)c2ccc3c(c2)NCCC3)cc1 | {
"ESOL (logS)": -4.354842400000001,
"LogP": 2.8579000000000008,
"Molecular Weight": 252.31699999999998,
"QED": 0.6380111437508339
} | C16H16N2O | ['[16*]c1ccc(N)cc1', '[6*]C([6*])=O', '[16*]c1ccc2c(c1)NCCC2'] | [['[6*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)NCCC2', ['6', '16']]] |
COC(=O)CCC(NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(C)=O)C(N)=O | {
"ESOL (logS)": -44.4761034,
"LogP": -5.492700000000001,
"Molecular Weight": 1682.662,
"QED": 0.012527944261105635
} | C71H103N13O34 | ['[3*]OC', '[1*]C(=O)CCC([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc([N+](=O)[O-])cc... | [['[1*]C(=O)CCC([4*])C(N)=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C([1*])=O', '[3*]OC', ['1',... |
Fc1ccc(-c2nn(-c3ccccc3)cc2Cn2cncn2)cc1 | {
"ESOL (logS)": -6.5403926000000006,
"LogP": 3.318200000000001,
"Molecular Weight": 319.3430000000001,
"QED": 0.5796216890862236
} | C18H14FN5 | ['[16*]c1ccc(F)cc1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(C(=O)N1CCC(CN2CCOCC2)CC1)n1cncn1 | {
"ESOL (logS)": -4.5681046,
"LogP": 0.4099000000000004,
"Molecular Weight": 307.3979999999999,
"QED": 0.8060525292533709
} | C15H25N5O2 | ['[1*]C(=O)C([8*])C', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCOCC1', '[9*]n1cncn1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(C)N(C)C(=O)COc1ccc(-c2noc(C3CCCO3)n2)cc1 | {
"ESOL (logS)": -7.810704800000002,
"LogP": 2.833700000000001,
"Molecular Weight": 345.39900000000017,
"QED": 0.8010222101400741
} | C18H23N3O4 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[13*]C1CCCO1', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCc1cc(=O)oc2nc(OC)[nH]c(=O)c12 | {
"ESOL (logS)": -4.7288998,
"LogP": 1.2274999999999998,
"Molecular Weight": 250.25399999999996,
"QED": 0.8815418916442883
} | C12H14N2O4 | ['[8*]CCCC', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', '[3*]OC'] | [['[3*]OC', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', ['3', '14']], ['[8*]CCCC', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', ['8', '16']]] |
CC1=C2[C@@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1CC3 | {
"ESOL (logS)": -3.323749000000001,
"LogP": 2.886700000000001,
"Molecular Weight": 332.4400000000001,
"QED": 0.5286556249544178
} | C20H28O4 | ['CC1=C2[C@@H](O)C3=C(C[C@H]2OC1=O)[C@@]1(C)[C@H](CC3)C(C)(C)CC[C@@H]1O'] | [] |
O=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1ccc(F)cc1 | {
"ESOL (logS)": -7.424156400000001,
"LogP": 4.730700000000002,
"Molecular Weight": 427.06700000000006,
"QED": 0.720652318972792
} | C16H10Br2FNO2 | ['[5*]NC1=C(c2ccc(F)cc2)C(=O)OC1', '[16*]c1cc(Br)cc(Br)c1'] | [['[5*]NC1=C(c2ccc(F)cc2)C(=O)OC1', '[16*]c1cc(Br)cc(Br)c1', ['5', '16']]] |
CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N=C(N)N(CC(F)(F)F)C1=O | {
"ESOL (logS)": -8.161713800000001,
"LogP": 3.5214000000000016,
"Molecular Weight": 451.48900000000015,
"QED": 0.7433041855366137
} | C23H28F3N3O3 | ['[3*]OC', '[10*]N1C(=O)[C@@]2(N=C1N)c1cc([16*])ccc1C[C@]21CC[C@@H]([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[8*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[10*]N1C(=O)[C@@]2(N=C1N)c1cc([16*])ccc1C[C@]21CC[C@@H]([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[10*]N1C(=O)[C@@]2(N=C1N)c1cc([16*])ccc1C[C@]21CC[C@@H]([15*])CC1', ['3', '16']], ['[8*]CC(F)(F)F', '[10*]N1C(=O)[C@@]2(N=C1N)c1cc([16*])ccc1C[C@]21CC[C@@H]([15*])CC1', [... |
COc1cccc(CNC(=O)Cc2cc(OC)ccc2OC)c1 | {
"ESOL (logS)": -8.265206800000001,
"LogP": 2.571300000000001,
"Molecular Weight": 315.369,
"QED": 0.8530154003976793
} | C18H21NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[... |
N#C/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(N)=O | {
"ESOL (logS)": -5.716149800000002,
"LogP": 3.1013800000000016,
"Molecular Weight": 317.14200000000005,
"QED": 0.6975259852249611
} | C14H9BrN2O2 | ['[7*]=C(C#N)C(N)=O', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Br)cc1'] | [['[7*]=C(C#N)C(N)=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
N=C(N)c1cccc(Cc2ccccc2)c1 | {
"ESOL (logS)": -4.7794621,
"LogP": 2.561470000000001,
"Molecular Weight": 210.28,
"QED": 0.5933508697190374
} | C14H14N2 | ['[16*]c1cccc(C(=N)N)c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1cccc(C(=N)N)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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