smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(c1ccccc1-n1cccn1)N1C2CCC1C(COc1ccc(F)cn1)C2 | {
"ESOL (logS)": -7.834545800000002,
"LogP": 3.478500000000002,
"Molecular Weight": 392.43400000000014,
"QED": 0.6670731538109289
} | C22H21FN4O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[9*]n1cccn1', '[5*]N1C2CCC1C([15*])C2', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(F)cn1', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1C2CCC1C([15*])C2', ['8', '15']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cn1c(C(=O)NCCNc2ncccn2)cc(Cl)c1Cl | {
"ESOL (logS)": -6.2630852,
"LogP": 1.9637999999999993,
"Molecular Weight": 314.17600000000004,
"QED": 0.8277661410510276
} | C12H13Cl2N5O | ['[14*]c1cc(Cl)c(Cl)n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c(Cl)n1C', ['6', '14']]] |
C[N+](C)(CCOc1ccccc1)Cc1cccs1.O=S(=O)([O-])c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.432868600000003,
"LogP": 4.647600000000005,
"Molecular Weight": 454.01300000000015,
"QED": 0.38554339067188653
} | C21H24ClNO4S2 | ['[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1cccs1', 'O=S(=O)([O-])c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)NC(=O)c1ccc(O)c(NC(=O)CBr)c1 | {
"ESOL (logS)": -3.8283711999999994,
"LogP": 0.5340999999999996,
"Molecular Weight": 316.111,
"QED": 0.47991006137688663
} | C10H10BrN3O4 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CBr'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CBr', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
Cc1ccc(C(=O)NCCCN(C)S(C)(=O)=O)cn1 | {
"ESOL (logS)": -5.9721193999999995,
"LogP": 0.4013200000000001,
"Molecular Weight": 285.369,
"QED": 0.7673885695771658
} | C12H19N3O3S | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
CCCC(C)C(=O)N1CC(C(=O)N2CCOCC2)Oc2ccccc21 | {
"ESOL (logS)": -5.9914754,
"LogP": 2.0755999999999997,
"Molecular Weight": 346.427,
"QED": 0.8374511176212472
} | C19H26N2O4 | ['[1*]C(=O)C(C)CCC', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)C(C)CCC', '[5*]N1CC([13*])Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['6', '13']]] |
CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1-c1ccccc1 | {
"ESOL (logS)": -9.450546800000001,
"LogP": 3.6233400000000024,
"Molecular Weight": 463.52300000000014,
"QED": 0.39783399131984015
} | C22H21N7O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nonc1[14*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14... |
CC(=O)Nc1cccc(NC(=O)Cc2ccc(OC(F)F)cc2)c1 | {
"ESOL (logS)": -8.1821844,
"LogP": 3.4276000000000018,
"Molecular Weight": 334.32199999999995,
"QED": 0.8503844304339326
} | C17H16F2N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(c1ccoc1)N1CCN(c2n[nH]cc2-c2ccncc2)CC1 | {
"ESOL (logS)": -4.9458802,
"LogP": 2.0271,
"Molecular Weight": 323.3560000000001,
"QED": 0.797716653000488
} | C17H17N5O2 | ['[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N1CCN([5*])CC1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1n[nH]cc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
CCn1c(=O)ccc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21 | {
"ESOL (logS)": -13.052766600000004,
"LogP": 4.325200000000004,
"Molecular Weight": 442.56300000000005,
"QED": 0.32378184241031677
} | C27H30N4O2 | ['[8*]CC', '[9*]n1c(=O)ccc2cc([16*])ccc21', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(=O)ccc2cc([16*])ccc21', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CC', '[9*]n1c(=O)ccc2cc([16*])ccc21', ['8', '9']], ['[4*]CC[8*]', '[1... |
Fc1ccc(N2CCCC(c3cnccn3)C2)cc1 | {
"ESOL (logS)": -4.607145400000001,
"LogP": 2.9997000000000016,
"Molecular Weight": 257.312,
"QED": 0.8278107559692679
} | C15H16FN3 | ['[16*]c1ccc(F)cc1', '[5*]N1CCCC([15*])C1', '[14*]c1cnccn1'] | [['[5*]N1CCCC([15*])C1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[14*]c1cnccn1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1ccc(NCCNCCO)c2c(=O)c3cc(O)ccc3sc12 | {
"ESOL (logS)": -7.2816908,
"LogP": 2.4225200000000005,
"Molecular Weight": 344.43600000000004,
"QED": 0.40782418925581093
} | C18H20N2O3S | ['[16*]c1ccc(C)c2sc3ccc(O)cc3c(=O)c12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c2sc3ccc(O)cc3c(=O)c12', ['5', '16']]] |
Cc1nc2ccccc2n1CC(=O)NCc1ccccc1 | {
"ESOL (logS)": -5.9444322,
"LogP": 2.6611200000000004,
"Molecular Weight": 279.34299999999996,
"QED": 0.7978136714920555
} | C17H17N3O | ['[9*]n1c(C)nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C | {
"ESOL (logS)": -6.176734400000003,
"LogP": 2.209500000000001,
"Molecular Weight": 524.6370000000004,
"QED": 0.5719808933101728
} | C29H37FN4O4 | ['[13*][C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H]([13*])NC(=O)[C@@H](C)N(C)C1=O', '[8*]C[8*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[8*]C[8*]', '[13*][C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H]([13*])NC(=O)[C@@H](C)N(C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[13*][C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H]([13*])NC(=O)[C@@H](C)N(C)C1=O', '[15*]C1CC1', ['13', '15']]] |
Ic1ccc2c(c1)CNCC2 | {
"ESOL (logS)": -2.5346050000000004,
"LogP": 1.9368999999999998,
"Molecular Weight": 259.09000000000003,
"QED": 0.7019199190754422
} | C9H10IN | ['Ic1ccc2c(c1)CNCC2'] | [] |
CN(CC(=O)N1CCCC1C1CCCC1)c1ccc(C#N)cn1 | {
"ESOL (logS)": -6.0925138,
"LogP": 2.5706800000000003,
"Molecular Weight": 312.41700000000003,
"QED": 0.8570995108847592
} | C18H24N4O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[15*]C1CCCC1', '[14*]c1ccc(C#N)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCC1', ['13', '15']]] |
Cc1ccc2ncc(C(=O)NCC(C)CC3(C)OCCO3)n2c1 | {
"ESOL (logS)": -6.4736954,
"LogP": 2.16172,
"Molecular Weight": 317.38900000000007,
"QED": 0.9176435092798967
} | C17H23N3O3 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C[8*]', '[13*]C1(C)OCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[4*]CC(C)C[8*]', '[13*]C1(C)OCCO1', ['8', '13']]] |
COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CNCCOC)ccc21 | {
"ESOL (logS)": -11.846957600000003,
"LogP": 2.932780000000001,
"Molecular Weight": 421.50100000000026,
"QED": 0.46180640532283684
} | C23H27N5O3 | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ... |
Cc1cc(C)cc(N2CCN(C(=O)C3CN(C)C(=O)N3)CC2=O)c1 | {
"ESOL (logS)": -3.4208168000000008,
"LogP": 0.5022399999999998,
"Molecular Weight": 330.3880000000001,
"QED": 0.8582674806722874
} | C17H22N4O3 | ['[16*]c1cc(C)cc(C)c1', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([6*])=O', '[13*]C1CN(C)C(=O)N1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CN(C)C(=O)N1', ['6', '13']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1cc(C)cc(C)c1', ['10', '16']]] |
Fc1cc(I)ccc1Nc1c(-c2nnc(NCCCN3CCOCC3)o2)ccc(F)c1F | {
"ESOL (logS)": -11.554715000000005,
"LogP": 4.636300000000003,
"Molecular Weight": 559.3300000000005,
"QED": 0.3080236503310494
} | C21H21F3IN5O2 | ['[16*]c1ccc(I)cc1F', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1[16*]', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1F', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1[16*]', ['5', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)c(F)c1[16*]', ['14', '16']]] |
CCCCN(CCCC)Cc1cc(=O)oc2ccc3ccccc3c12 | {
"ESOL (logS)": -11.023762600000003,
"LogP": 5.348400000000006,
"Molecular Weight": 337.463,
"QED": 0.4103183457379488
} | C22H27NO2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]C[8*]', '[16*]c1cc(=O)oc2ccc3ccccc3c12'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2ccc3ccccc3c12', ['8', '16']]] |
CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O | {
"ESOL (logS)": -14.444181200000001,
"LogP": 4.730800000000004,
"Molecular Weight": 527.7060000000001,
"QED": 0.3479698834165431
} | C29H38FN3O3S | ['[4*]C(CC)CC', '[3*]O[3*]', '[1*]C(=O)C1=C[C@@H]([15*])[C@H]([15*])[C@@H]([15*])C1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[11*]SC', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C1=C[C@@H]([15*])[C@H]([15*])[C@@H]([15*])C1', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(CC)CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C[C@@H]([15*])[C@H]([15*])[C@@H]([15*])C1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ... |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)c3cccc(Cc4ccccc4C(F)(F)F)c3)O[C@@H]1C2 | {
"ESOL (logS)": -14.386044600000005,
"LogP": 5.782100000000006,
"Molecular Weight": 639.5680000000003,
"QED": 0.2540868939704048
} | C35H45BF3N3O4 | ['[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[1... |
O=C(NCCc1cccs1)[C@H]1CO[C@H]2CCNC[C@H]2C1 | {
"ESOL (logS)": -5.124885999999999,
"LogP": 1.4213999999999993,
"Molecular Weight": 294.42,
"QED": 0.8828921189319258
} | C15H22N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[15*][C@H]1CO[C@H]2CCNC[C@H]2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CO[C@H]2CCNC[C@H]2C1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)Cn1c(C2CC(=O)N(c3ccccc3)C2)nc2ccccc21 | {
"ESOL (logS)": -7.323361000000002,
"LogP": 4.212800000000003,
"Molecular Weight": 333.43500000000006,
"QED": 0.7170556479293786
} | C21H23N3O | ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1'] | [['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']], ['[9*]n1c([14*])nc2ccccc21', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
CNC(=O)C1Sc2nnc(CCC3CCCCC3)n2N=C1C | {
"ESOL (logS)": -5.739229,
"LogP": 2.2352999999999996,
"Molecular Weight": 321.45,
"QED": 0.9228699641628615
} | C15H23N5OS | ['[5*]NC', '[1*]C([6*])=O', '[13*]C1Sc2nnc([14*])n2N=C1C', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1Sc2nnc([14*])n2N=C1C', ['6', '13']], ['[8*]CC[8*]', '[13*]C1Sc2nnc([14*])n2N=C1C', ['8', '14']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COc1ccc2sc(OC3CCN(C(=O)c4cc(-c5ccco5)n[nH]4)CC3)nc2c1 | {
"ESOL (logS)": -8.145896400000003,
"LogP": 3.9716000000000022,
"Molecular Weight": 424.48200000000014,
"QED": 0.52101855623471
} | C21H20N4O4S | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2s1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc2cc([16*])ccc2s1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2s1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['... |
COc1c(C2CCC2)ccc(-c2cnc3c(c2)CCN3)c1F | {
"ESOL (logS)": -6.248872200000001,
"LogP": 4.131800000000003,
"Molecular Weight": 298.36099999999993,
"QED": 0.9247600863330139
} | C18H19FN2O | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1[16*]', '[15*]C1CCC1', '[16*]c1cnc2c(c1)CCN2'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1[16*]', ['3', '16']], ['[15*]C1CCC1', '[16*]c1ccc([16*])c(F)c1[16*]', ['15', '16']], ['[16*]c1ccc([16*])c(F)c1[16*]', '[16*]c1cnc2c(c1)CCN2', ['16', '16']]] |
COCCOCC(=O)N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -6.9958494,
"LogP": 1.6516,
"Molecular Weight": 312.7970000000001,
"QED": 0.7491777282471526
} | C15H21ClN2O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
O=S(=O)(NCc1ccccc1Cl)c1cc(F)ccc1F | {
"ESOL (logS)": -6.5229338000000014,
"LogP": 3.096700000000002,
"Molecular Weight": 317.744,
"QED": 0.9415763431341553
} | C13H10ClF2NO2S | ['[12*]S(=O)(=O)c1cc(F)ccc1F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1ccccc1CC(=O)Nc1c(C)nc2scc(C)n2c1=O | {
"ESOL (logS)": -5.497285600000001,
"LogP": 2.8624600000000013,
"Molecular Weight": 327.4090000000001,
"QED": 0.8043733512173569
} | C17H17N3O2S | ['[16*]c1ccccc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1c(C)nc2scc(C)n2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nc2scc(C)n2c1=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCOc1c(N2CCC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"ESOL (logS)": -7.619072400000002,
"LogP": 3.4186000000000014,
"Molecular Weight": 374.41200000000015,
"QED": 0.8682793512903352
} | C20H23FN2O4 | ['[4*]CC', '[3*]O[3*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', '[5*]N1CCC(C)C1', '[6*]C(=O)O', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['3', '16']], ['[5*]N1CCC(C)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16... |
CCc1cc(OC)c(OC)cc1C(=O)NC(CC)c1ccccc1 | {
"ESOL (logS)": -9.398827800000003,
"LogP": 4.147300000000003,
"Molecular Weight": 327.42400000000004,
"QED": 0.8309287848519531
} | C20H25NO3 | ['[8*]CC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CC', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])cc1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1cc([16*])c([16*])cc1[1... |
CS(=O)(=O)c1snnc1C1CCN(Cc2cccc(O)c2)CC1 | {
"ESOL (logS)": -5.740391800000001,
"LogP": 2.0268,
"Molecular Weight": 353.4690000000001,
"QED": 0.9053751719192019
} | C15H19N3O3S2 | ['[14*]c1nnsc1S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[14*]c1nnsc1S(C)(=O)=O', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
O=C(c1cnc(Nc2ccc(O)cc2F)s1)c1ccccc1Cl | {
"ESOL (logS)": -7.408427200000003,
"LogP": 4.615800000000003,
"Molecular Weight": 348.78600000000006,
"QED": 0.5333504361193047
} | C16H10ClFN2O2S | ['[6*]C([6*])=O', '[14*]c1cnc([14*])s1', '[5*]N[5*]', '[16*]c1ccc(O)cc1F', '[16*]c1ccccc1Cl'] | [['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1F', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC[C@H](C(=O)Oc1c(OC)cccc1OC)N(CCOC)CCOC | {
"ESOL (logS)": -11.7107102,
"LogP": 1.9826,
"Molecular Weight": 355.4310000000002,
"QED": 0.4194577068943889
} | C18H29NO6 | ['[1*]C(=O)[C@H]([4*])CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C(=O)[C@H]([4*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C(=O)[C@H]([4*])CC'... |
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1 | {
"ESOL (logS)": -14.579176000000004,
"LogP": 4.982420000000005,
"Molecular Weight": 685.8470000000002,
"QED": 0.16131773981812783
} | C37H43N5O6S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1N', '[8*][C@@H](C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*... |
Cl.Cl.Cl.Cn1c(N2CCO[C@@H](c3ccc(OCCCN4CCOCC4)cc3)C2)nc(-c2ccncc2F)cc1=O | {
"ESOL (logS)": -11.476837000000003,
"LogP": 3.9258000000000024,
"Molecular Weight": 618.9650000000005,
"QED": 0.35166611105288137
} | C27H35Cl3FN5O4 | ['Cl', 'Cl', 'Cl', '[14*]c1cc(=O)n(C)c([14*])n1', '[5*]N1CCO[C@@H]([13*])C1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[16*]c1ccncc1F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCO[C@@H]([13*])C1', '[14*]c1cc(=O)n(C)c([14*])n1', ['5', '14']], ['[5*]N1CCO[C@@H]([13*])C1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[14*]c1cc(=O)n(C)c([14*])n1', '[16*]... |
Cc1cc(C)c(C(=O)Nc2ncc(C)s2)c(=O)[nH]1 | {
"ESOL (logS)": -3.8222411999999992,
"LogP": 2.00896,
"Molecular Weight": 263.32199999999995,
"QED": 0.8699203588941857
} | C12H13N3O2S | ['[16*]c1c(C)cc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']]] |
O=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(CNCc3ccc(F)cc3)c2)c1 | {
"ESOL (logS)": -13.335755400000004,
"LogP": 4.789900000000004,
"Molecular Weight": 581.6320000000004,
"QED": 0.29809737490424315
} | C28H31F4N3O4S | ['O=C(O)C(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '1... |
CC[C@@H](Nc1ccc(C)c(CN2CC[C@@H](C(=O)O)C2)c1C)c1ccc(Cl)c(C)c1 | {
"ESOL (logS)": -10.875882200000003,
"LogP": 5.734960000000005,
"Molecular Weight": 414.9770000000001,
"QED": 0.6065212555178549
} | C24H31ClN2O2 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N1CC[C@@H]([15*])C1', '[6*]C(=O)O', '[16*]c1ccc(Cl)c(C)c1'] | [['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1C', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CC[C@@H]([15*])C1', ['6', '15']], ['[4*][C@@H]([8*])CC', '[16*]c1ccc(Cl)c(C)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)c([16*])c1C', [... |
O=C1CC[C@H](Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)C1 | {
"ESOL (logS)": -7.817966600000003,
"LogP": 4.927300000000003,
"Molecular Weight": 361.89800000000025,
"QED": 0.7743860419525055
} | C18H20ClN3OS | ['[15*][C@H]1CCC(=O)C1', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1Cl', '[15*]C1CCCC1'] | [['[9*]n1c([14*])nnc1[14*]', '[15*]C1CCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[15*][C@H]1CCC(=O)C1', ['11', '15']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
C=CCNC(=O)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1 | {
"ESOL (logS)": -8.543646800000001,
"LogP": 2.871900000000001,
"Molecular Weight": 340.379,
"QED": 0.7600248532444944
} | C19H20N2O4 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
Cc1cc[nH]c(=NS(=O)(=O)c2cccc(C#N)c2)c1 | {
"ESOL (logS)": -3.6857374000000003,
"LogP": 1.4844000000000002,
"Molecular Weight": 273.317,
"QED": 0.8988340796320661
} | C13H11N3O2S | ['Cc1cc[nH]c(=NS(=O)(=O)c2cccc(C#N)c2)c1'] | [] |
COC(=O)c1ccccc1Oc1ncc(Br)cn1 | {
"ESOL (logS)": -5.421877800000001,
"LogP": 2.8180000000000014,
"Molecular Weight": 309.11899999999997,
"QED": 0.8159376397867145
} | C12H9BrN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ncc(Br)cn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[14*]c1ncc(Br)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CN(C)CCN1C(=O)c2c(N)ccc3cc4ccccc4c(c23)C1=O | {
"ESOL (logS)": -5.5186882000000015,
"LogP": 2.732800000000001,
"Molecular Weight": 333.39100000000013,
"QED": 0.45458982820388494
} | C20H19N3O2 | ['[5*]N(C)C', '[4*]CC[8*]', '[10*]N1C(=O)c2c(N)ccc3cc4ccccc4c(c23)C1=O'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)c2c(N)ccc3cc4ccccc4c(c23)C1=O', ['8', '10']]] |
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -9.2715274,
"LogP": 3.5304,
"Molecular Weight": 390.86700000000013,
"QED": 0.702606427782716
} | C20H23ClN2O4 | ['[5*]N(C)C', '[4*]CCC([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ccccn1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[4*]CCC([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[4*]CCC([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]CCC([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)n1c(NCc2ccccc2O)nc2ccccc21 | {
"ESOL (logS)": -6.627412800000002,
"LogP": 3.9349000000000025,
"Molecular Weight": 281.35900000000004,
"QED": 0.7613656411689601
} | C17H19N3O | ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
CC1=C2[C@H](/C=C(\C)C(=O)NCCc3ccccc3)CC[C@@H](C)[C@H]2CC1 | {
"ESOL (logS)": -8.690989400000003,
"LogP": 5.064200000000005,
"Molecular Weight": 337.5070000000001,
"QED": 0.5900660382073476
} | C23H31NO | ['[7*]=C[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12', '[1*]C(=O)C(=[7*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=C[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12', '[1*]C(=O)C(=[7*])C', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(/C=C2\NC(=S)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1 | {
"ESOL (logS)": -10.063806400000002,
"LogP": 3.5051400000000026,
"Molecular Weight": 412.51100000000025,
"QED": 0.3929420382769376
} | C22H24N2O4S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=S)NC1=O', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=S)NC1=O', ['7', '7']]] |
CN1CCC(N(C)/C(=N\O)c2cccnc2Oc2ccccc2OCc2ccccc2)CC1 | {
"ESOL (logS)": -10.233877200000004,
"LogP": 4.614700000000004,
"Molecular Weight": 446.5510000000003,
"QED": 0.24728313018910836
} | C26H30N4O3 | ['[15*]C1CCN(C)CC1', '[5*]N(C)/C(=N\\O)c1cccnc1[14*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N(C)/C(=N\\O)c1cccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N(C)/C(=N\\O)c1cccnc1[14*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1nnc(CNc2cc(Cl)cc3c2OCC3)o1 | {
"ESOL (logS)": -5.922719400000001,
"LogP": 2.8324000000000016,
"Molecular Weight": 279.72700000000003,
"QED": 0.9324158093023196
} | C13H14ClN3O2 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)cc2c1OCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc2c1OCC2', ['5', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1ccccn1 | {
"ESOL (logS)": -6.117995000000001,
"LogP": 1.3309000000000006,
"Molecular Weight": 344.4400000000001,
"QED": 0.8887065686230657
} | C17H20N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2cc1Cl | {
"ESOL (logS)": -8.583381600000003,
"LogP": 4.264420000000002,
"Molecular Weight": 475.9350000000002,
"QED": 0.4447759035442296
} | C20H14ClN3O5S2 | ['[14*]c1cc(=O)c2cc(Cl)c(C)cc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc(Cl)c(C)cc2o1', ['6', '14']]] |
C/C(S)=N/c1ccc(-c2nc3ccccc3s2)cc1 | {
"ESOL (logS)": -5.9334258,
"LogP": 4.943000000000002,
"Molecular Weight": 284.409,
"QED": 0.4021670572035229
} | C15H12N2S2 | ['[16*]c1ccc(/N=C(/C)S)cc1', '[14*]c1nc2ccccc2s1'] | [['[14*]c1nc2ccccc2s1', '[16*]c1ccc(/N=C(/C)S)cc1', ['14', '16']]] |
CC(C)c1ccc2c(c1)C(=O)C1(CCN(Cc3ccccc3)CC1)N2 | {
"ESOL (logS)": -6.675060600000002,
"LogP": 4.453000000000003,
"Molecular Weight": 334.463,
"QED": 0.8996816816954045
} | C22H26N2O | ['[8*]C(C)C', '[5*]N1CCC2(CC1)Nc1ccc([16*])cc1C2=O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)Nc1ccc([16*])cc1C2=O', ['4', '5']], ['[8*]C(C)C', '[5*]N1CCC2(CC1)Nc1ccc([16*])cc1C2=O', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1ccc(N(C)c2ncnc3c2CCC3)cc1 | {
"ESOL (logS)": -5.655324800000001,
"LogP": 3.4551000000000016,
"Molecular Weight": 271.38899999999995,
"QED": 0.7995181660992877
} | C15H17N3S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[14*]c1ncnc2c1CCC2'] | [['[5*]N([5*])C', '[14*]c1ncnc2c1CCC2', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/N1CCN(C)CC1)CC2 | {
"ESOL (logS)": -12.4007204,
"LogP": 5.635100000000006,
"Molecular Weight": 626.2269999999997,
"QED": 0.3285977059576797
} | C31H40ClN7O3S | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(C)(C)/C(=N/N1CCN(C)CC1)CC2', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])C(C)(C)/C(=N/N1CCN(C)CC1)CC2', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])C(C)(C)/C(=N/N1CCN(C)CC1)CC2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C', ['5... |
Cn1cc(-c2cccc(-c3ccccc3C(F)(F)F)c2)nc1C(N)=O | {
"ESOL (logS)": -6.376242800000001,
"LogP": 3.871800000000002,
"Molecular Weight": 345.32400000000007,
"QED": 0.7831894670093715
} | C18H14F3N3O | ['[14*]c1cn(C)c([14*])n1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1cn(C)c([14*])n1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cn(C)c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](N)[C@H]1NC(C)=O | {
"ESOL (logS)": -7.182905999999999,
"LogP": 2.1089,
"Molecular Weight": 307.145,
"QED": 0.7387616547377922
} | C13H23BF3N2O2- | ['[4*]C(CC)CC', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C([B-](F)(F)F)C[C@@H]1N', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(CC)CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C([B-](F)(F)F)C[C@@H]1N', ['3', '15']], ['[5*]N[5*]', '[15*][C@H]1[C@H]([15*])C=C([B-](F)(F)F)C[C@@H]1N', ['5', '15']]] |
Cc1ccc(C(=O)c2c(N)sc(Br)c2CC(C)(C)C)cc1 | {
"ESOL (logS)": -7.356325400000003,
"LogP": 5.220820000000004,
"Molecular Weight": 366.3240000000001,
"QED": 0.7570072337230761
} | C17H20BrNOS | ['[16*]c1ccc(C)cc1', '[6*]C([6*])=O', '[16*]c1c(N)sc(Br)c1[16*]', '[8*]CC(C)(C)C'] | [['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1c(N)sc(Br)c1[16*]', ['6', '16']], ['[8*]CC(C)(C)C', '[16*]c1c(N)sc(Br)c1[16*]', ['8', '16']]] |
COc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1 | {
"ESOL (logS)": -10.644326000000003,
"LogP": 4.953900000000004,
"Molecular Weight": 456.9950000000002,
"QED": 0.510643992325273
} | C24H25ClN2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1c2ccccc2CCc2ccc(Cl)cc21'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1c2ccccc2CCc2ccc(Cl)cc21', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
NC1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1 | {
"ESOL (logS)": -2.9149548000000003,
"LogP": 1.8244999999999998,
"Molecular Weight": 265.72900000000004,
"QED": 0.8539995783252204
} | C10H8ClN5S | ['[14*]c1nnc2n1N=C(N)CS2', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1nnc2n1N=C(N)CS2', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOc1ccc(-c2cc(NC(=O)c3ccc(C)cc3O)c[nH]c2=O)cc1 | {
"ESOL (logS)": -7.6726458000000015,
"LogP": 3.706920000000002,
"Molecular Weight": 364.40100000000007,
"QED": 0.6435686638998879
} | C21H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1c[nH]c(=O)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1O', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c[nH]c(=O)c([16*])c1', ['16', '16']]] |
CCn1c(SCCCNC(C)=O)nc2ccsc2c1=O | {
"ESOL (logS)": -7.0694844,
"LogP": 2.0961999999999996,
"Molecular Weight": 311.4320000000001,
"QED": 0.5039523791180346
} | C13H17N3O2S2 | ['[8*]CC', '[9*]n1c([14*])nc2ccsc2c1=O', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nc2ccsc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccsc2c1=O', ['11', '14']]] |
O=C1CC(c2ccccc2Cl)Oc2ccc(Cl)cc21 | {
"ESOL (logS)": -5.226460800000003,
"LogP": 4.699900000000003,
"Molecular Weight": 293.149,
"QED": 0.7614290734318487
} | C15H10Cl2O2 | ['[13*]C1CC(=O)c2cc(Cl)ccc2O1', '[16*]c1ccccc1Cl'] | [['[13*]C1CC(=O)c2cc(Cl)ccc2O1', '[16*]c1ccccc1Cl', ['13', '16']]] |
O=C(NCCn1ccc(-c2ccncc2)n1)c1cccc(F)c1 | {
"ESOL (logS)": -6.718004400000001,
"LogP": 2.5142000000000007,
"Molecular Weight": 310.33200000000005,
"QED": 0.7875124468244984
} | C17H15FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccncc1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
c1csc([C@H]2CN3CCC[C@H]3c3ccsc32)c1 | {
"ESOL (logS)": -4.580733000000002,
"LogP": 4.092000000000003,
"Molecular Weight": 261.41499999999996,
"QED": 0.7470385084801434
} | C14H15NS2 | ['c1csc([C@H]2CN3CCC[C@H]3c3ccsc32)c1'] | [] |
Cc1ccc(-c2nnc(S(=O)(=O)CC(=O)NC3CC3)n2C)cc1 | {
"ESOL (logS)": -5.6822628,
"LogP": 0.8428199999999995,
"Molecular Weight": 334.4010000000001,
"QED": 0.8744078564930364
} | C15H18N4O3S | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CS(=O)(=O)c1nnc([14*])n1C', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CS(=O)(=O)c1nnc([14*])n1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CS(=O)(=O)c1nnc([14*])n1C', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1Br | {
"ESOL (logS)": -11.113130200000004,
"LogP": 4.999920000000005,
"Molecular Weight": 570.5130000000003,
"QED": 0.4230694210428288
} | C26H28BrN5O3S | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[14*]c1ncc(Br)c([14*])n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[3*]O[3*]', '[14*]c1ncc(Br)c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16... |
CC1CCC(N(C)C(=O)CSc2nnnn2C2CC2)CC1 | {
"ESOL (logS)": -6.408957800000001,
"LogP": 2.1372,
"Molecular Weight": 309.4390000000002,
"QED": 0.7797536786524085
} | C14H23N5OS | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1ccc(S(=O)(=O)CCCn2cnc3sccc3c2=O)cc1 | {
"ESOL (logS)": -6.961548400000002,
"LogP": 2.630420000000001,
"Molecular Weight": 348.44900000000007,
"QED": 0.7106579735691173
} | C16H16N2O3S2 | ['[8*]CCCS(=O)(=O)c1ccc(C)cc1', '[9*]n1cnc2sccc2c1=O'] | [['[8*]CCCS(=O)(=O)c1ccc(C)cc1', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
CN(Cc1ccco1)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -5.2007278,
"LogP": 0.07539999999999991,
"Molecular Weight": 345.35900000000004,
"QED": 0.652301843263513
} | C16H19N5O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)CC[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(NCC1CC=CCC1)c1cccc2[nH]ncc12 | {
"ESOL (logS)": -5.0478602,
"LogP": 2.649,
"Molecular Weight": 255.321,
"QED": 0.8283009035594828
} | C15H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1', '[16*]c1cccc2[nH]ncc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ncc12', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']]] |
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OCCCCCC(=O)NCCCCCCNC(=O)CCCC[C@H]3[C@H]4NC(=O)N[C@H]4CS3(=O)=O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -21.279395199999996,
"LogP": -4.472900000000013,
"Molecular Weight": 1041.1810000000007,
"QED": 0.027250147565114374
} | C44H76N6O20S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[8*]CO', '[3*]O[3*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[13*][C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O', '[5*... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]... |
CCc1ccc2c(c1)c1nnc(SCC#N)nc1n2C | {
"ESOL (logS)": -5.1184174,
"LogP": 2.69458,
"Molecular Weight": 283.35999999999996,
"QED": 0.6912766280763338
} | C14H13N5S | ['[8*]CC', '[14*]c1nnc2c3cc([16*])ccc3n(C)c2n1', '[11*]S[11*]', '[4*]CC#N'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1nnc2c3cc([16*])ccc3n(C)c2n1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2c3cc([16*])ccc3n(C)c2n1', ['11', '14']]] |
COC(=O)c1nn(-c2ccc(Cl)cc2)c(C)c1Br | {
"ESOL (logS)": -5.2308308000000014,
"LogP": 3.3832200000000023,
"Molecular Weight": 329.581,
"QED": 0.7933973668818434
} | C12H10BrClN2O2 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])c(Br)c1C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(Br)c1C', ['6', '14']], ['[9*]n1nc([14*])c(Br)c1C', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCc1nnc(NC(=O)Cc2ccc(-c3csc(C)n3)cc2)s1 | {
"ESOL (logS)": -7.553263600000002,
"LogP": 3.7136200000000024,
"Molecular Weight": 344.46500000000003,
"QED": 0.7659075340873214
} | C16H16N4OS2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)O)c2ccc3nsnc3c2)c(F)c1 | {
"ESOL (logS)": -12.961046600000003,
"LogP": 4.828600000000004,
"Molecular Weight": 538.5530000000002,
"QED": 0.2238002029156669
} | C27H23FN2O7S | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[6*]C(=O)C(=[7*])C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[7*]=C(C(=O)O)c1ccc2nsnc2c1'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C(=[7*])C[8*]', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[6*]C(=O... |
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]2CCCC)C[C@@H](O)[C@H](OCCCO)[C@@H]1O | {
"ESOL (logS)": -14.504093800000009,
"LogP": 5.819100000000008,
"Molecular Weight": 556.7840000000006,
"QED": 0.1686418884527772
} | C34H52O6 | ['[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[8*]C[C@H]([8*])C', '[13*][C@@H]1OC(=O)C(=C)[C@H]1[15*]', '[8*]CCCC', '[3*]O[3*]', '[4*]CCCO'] | [['[3*]O[3*]', '[4*]CCCO', ['3', '4']], ['[3*]O[3*]', '[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', ['3', '15']], ['[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['7', '7']], ['[8*]C[C@H]([8*])C', '[13*][C@@H]1OC(=O)C(=C)[C@H]1[15*]... |
O=C(c1ccco1)N1CCN(c2cnn(CCCN3CCN(c4ccccc4Cl)CC3)c(=O)c2Cl)CC1 | {
"ESOL (logS)": -9.964134200000002,
"LogP": 3.317800000000002,
"Molecular Weight": 545.4710000000001,
"QED": 0.45103707366602125
} | C26H30Cl2N6O3 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[9*]n1ncc([16*])c(Cl)c1=O', '[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', ... |
Cc1cc(C)cc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)noc2C)c1 | {
"ESOL (logS)": -10.054449600000002,
"LogP": 4.073380000000003,
"Molecular Weight": 461.97100000000023,
"QED": 0.5720377039424964
} | C22H24ClN3O4S | ['[16*]c1cc(C)cc(C)c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COC(=O)c1cc(N[C@H](C)Cn2cncn2)ccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.5071278,
"LogP": 1.4735,
"Molecular Weight": 305.2940000000001,
"QED": 0.4882448291808158
} | C13H15N5O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[5*]N[5*]', '[4*][C@H](C)C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['6', '16']], ['[4*][C@H](C)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
COC(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1 | {
"ESOL (logS)": -4.791001,
"LogP": 2.0862999999999996,
"Molecular Weight": 292.36,
"QED": 0.6593404439372349
} | C14H16N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCO1 | {
"ESOL (logS)": -5.069507600000001,
"LogP": 1.9946000000000002,
"Molecular Weight": 325.3080000000001,
"QED": 0.852808823461102
} | C12H14F3NO4S | ['[5*]N1CCOC(C)C1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCOC(C)C1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']]] |
COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC | {
"ESOL (logS)": -8.541030000000003,
"LogP": 4.333200000000002,
"Molecular Weight": 451.47000000000025,
"QED": 0.6030304964025355
} | C21H20F3N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2nc3c(c([16*])c2c1N)CCC3', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2nc3c(c([16*])c2c1N)CCC3', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16... |
CCOc1ccnc(N2CCN(C(=O)C(C)Cn3cccn3)CC2)n1 | {
"ESOL (logS)": -6.619118799999999,
"LogP": 1.0566999999999995,
"Molecular Weight": 344.41900000000004,
"QED": 0.7797654703021613
} | C17H24N6O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(C)C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C(=O)C(C)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
C/C(=C\CC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3)CO | {
"ESOL (logS)": -7.462130400000002,
"LogP": 3.444500000000003,
"Molecular Weight": 346.4670000000001,
"QED": 0.748458897573268
} | C21H30O4 | ['[7*]=C(C)CO', '[7*]=CCC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3'] | [['[7*]=C(C)CO', '[7*]=CCC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3', ['7', '7']]] |
NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3sccc23)cc1 | {
"ESOL (logS)": -6.0597356,
"LogP": 1.3561999999999999,
"Molecular Weight": 364.408,
"QED": 0.704142702892451
} | C14H12N4O4S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2sccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2sccc12', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
O=C(NCCOc1cccc(F)c1)N1CCN(Cc2ccon2)CC1 | {
"ESOL (logS)": -7.1274806,
"LogP": 1.7199,
"Molecular Weight": 348.3780000000001,
"QED": 0.8051548615707197
} | C17H21FN4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccon1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
CCOc1cc(-c2nc(COc3ccc(F)cc3F)n[nH]2)ccc1O | {
"ESOL (logS)": -8.134306200000001,
"LogP": 3.4332000000000025,
"Molecular Weight": 347.321,
"QED": 0.7139899126350647
} | C17H15F2N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[14*]c1n[nH]c([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
O=C(Nc1cnc2ccccc2c1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.256582000000001,
"LogP": 3.7653000000000016,
"Molecular Weight": 284.265,
"QED": 0.778067096061004
} | C16H10F2N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
COc1cc2c(cc1Cl)C(c1cnccn1)NCC2 | {
"ESOL (logS)": -4.195012800000001,
"LogP": 2.3737000000000004,
"Molecular Weight": 275.7390000000001,
"QED": 0.9140856291198264
} | C14H14ClN3O | ['[3*]OC', '[16*]c1cc2c(cc1Cl)C(c1cnccn1)NCC2'] | [['[3*]OC', '[16*]c1cc2c(cc1Cl)C(c1cnccn1)NCC2', ['3', '16']]] |
Cc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)nc1 | {
"ESOL (logS)": -5.2157834,
"LogP": 1.5237199999999997,
"Molecular Weight": 309.32900000000006,
"QED": 0.7889740811934501
} | C16H15N5O2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc2c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
Cc1cnc(C)c(N2CCC(N3CCOCC3)C(CCCO)C2)n1 | {
"ESOL (logS)": -6.029292000000002,
"LogP": 1.3930399999999998,
"Molecular Weight": 334.4640000000001,
"QED": 0.8780521059401453
} | C18H30N4O2 | ['[14*]c1nc(C)cnc1C', '[5*]N1CCC([15*])C([15*])C1', '[5*]N1CCOCC1', '[8*]CCCO'] | [['[5*]N1CCC([15*])C([15*])C1', '[14*]c1nc(C)cnc1C', ['5', '14']], ['[5*]N1CCOCC1', '[5*]N1CCC([15*])C([15*])C1', ['5', '15']], ['[8*]CCCO', '[5*]N1CCC([15*])C([15*])C1', ['8', '15']]] |
CCS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.5203214,
"LogP": 1.3764,
"Molecular Weight": 330.8370000000001,
"QED": 0.8376580003762151
} | C14H19ClN2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(Cc1cnc(-c2ccccn2)s1)[C@H]1[C@H]2CCO[C@@H]2C1(C)C | {
"ESOL (logS)": -6.686459800000002,
"LogP": 3.450400000000002,
"Molecular Weight": 329.46900000000016,
"QED": 0.8609913257203695
} | C18H23N3OS | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[14*]c1ccccn1', '[15*][C@H]1[C@H]2CCO[C@@H]2C1(C)C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1[C@H]2CCO[C@@H]2C1(C)C', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.9903954,
"LogP": 3.9874000000000027,
"Molecular Weight": 382.9570000000001,
"QED": 0.44647657817804476
} | C19H27ClN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCCS', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCCS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCCS', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CCC(NC(=O)CCc1ccccn1)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.782833200000002,
"LogP": 4.044200000000003,
"Molecular Weight": 347.25600000000003,
"QED": 0.8568018366875979
} | C17H19BrN2O | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccccn1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])CC', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(Oc1ccccc1NC(=O)NCc1ncc[nH]1)c1ccccc1 | {
"ESOL (logS)": -8.408631,
"LogP": 3.8714000000000013,
"Molecular Weight": 336.395,
"QED": 0.6391386042004197
} | C19H20N4O2 | ['[4*]C([8*])C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], [... |
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