smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)C[NH+]1CCC(NC(=O)NCCS(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -7.200406600000002,
"LogP": 0.4628000000000021,
"Molecular Weight": 368.52300000000014,
"QED": 0.6542740574184354
} | C18H30N3O3S+ | ['[4*]CC(C)C', '[5*][NH+]1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']]] |
O=C(NCc1cscn1)NCc1nncn1-c1ccccc1 | {
"ESOL (logS)": -6.0467348,
"LogP": 1.7232,
"Molecular Weight": 314.374,
"QED": 0.7508040254051817
} | C14H14N6OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(N)=O | {
"ESOL (logS)": -4.960868400000001,
"LogP": 1.9099999999999995,
"Molecular Weight": 316.3820000000001,
"QED": 0.9389661737333985
} | C16H16N2O3S | ['[8*]CC', '[5*]N1c2ccc([16*])cc2-c2ccccc2S1(=O)=O', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[5*]N1c2ccc([16*])cc2-c2ccccc2S1(=O)=O', ['4', '5']], ['[8*]CC', '[5*]N1c2ccc([16*])cc2-c2ccccc2S1(=O)=O', ['8', '16']]] |
COCCCNC(=O)Nc1ccccc1N1CCCC1=O | {
"ESOL (logS)": -6.9983582,
"LogP": 1.9714,
"Molecular Weight": 291.35100000000006,
"QED": 0.7872244656632449
} | C15H21N3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
Cc1ccccc1C(=O)OCc1nncn1C1CC1 | {
"ESOL (logS)": -5.5006212,
"LogP": 2.2784200000000006,
"Molecular Weight": 257.293,
"QED": 0.7883721753910938
} | C14H15N3O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
CC(C)(C)C1=C(Br)C(F)(C(C)(C)C)OP1(=O)c1ccccc1 | {
"ESOL (logS)": -6.631680000000004,
"LogP": 5.9847000000000055,
"Molecular Weight": 389.245,
"QED": 0.5522352220242467
} | C17H23BrFO2P | ['[13*]C1(F)OP(=O)(c2ccccc2)C(C(C)(C)C)=C1Br', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[13*]C1(F)OP(=O)(c2ccccc2)C(C(C)(C)C)=C1Br', ['8', '13']]] |
CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C | {
"ESOL (logS)": -6.186099600000004,
"LogP": 4.496500000000005,
"Molecular Weight": 370.53300000000013,
"QED": 0.7786891088285057
} | C24H34O3 | ['[6*]C(=O)CC', '[15*][C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C'] | [['[6*]C(=O)CC', '[15*][C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C', ['6', '15']]] |
CC(CCc1ccc(OCCCOc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O | {
"ESOL (logS)": -11.814147000000002,
"LogP": 2.7758000000000003,
"Molecular Weight": 421.5150000000001,
"QED": 0.3286278085459042
} | C21H27NO6S | ['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1COc2ccc(C(=O)Nc3ccc(-n4cccn4)cc3)cc2N1 | {
"ESOL (logS)": -5.217841999999999,
"LogP": 2.4555,
"Molecular Weight": 334.33500000000004,
"QED": 0.770349262759738
} | C18H14N4O3 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O | {
"ESOL (logS)": -7.131052000000001,
"LogP": 3.725200000000001,
"Molecular Weight": 426.4800000000002,
"QED": 0.4529205638549104
} | C24H22N6O2 | ['[8*]C(C)C', '[9*]n1c([14*])cc2ccccc2c1=O', '[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1cccc(O)c1'] | [['[8*]C(C)C', '[9*]n1c([14*])cc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2ccccc2c1=O', ['8', '14']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1cccc(O)c1', ['14', '16']]] |
CNC(=O)c1cnc(-c2ccc(Cl)c(Cl)c2)nc1N | {
"ESOL (logS)": -4.273384999999999,
"LogP": 2.3922,
"Molecular Weight": 297.14500000000004,
"QED": 0.891495123053797
} | C12H10Cl2N4O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
CC(C)(C)OC(=O)NC1CCC(Nc2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 | {
"ESOL (logS)": -9.614090800000001,
"LogP": 4.061300000000003,
"Molecular Weight": 596.6890000000001,
"QED": 0.28381304468988866
} | C29H40N8O6 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ... |
COc1ccc(NC(=O)CSc2nc3ccccc3o2)cn1 | {
"ESOL (logS)": -6.899380800000001,
"LogP": 2.962200000000001,
"Molecular Weight": 315.35400000000004,
"QED": 0.7294181915390484
} | C15H13N3O3S | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]] |
C[C@@H](c1cccc(OC(=O)N[C@H](C)Cc2ccccc2)c1)N(C)C.Cl | {
"ESOL (logS)": -9.069864200000001,
"LogP": 4.450600000000005,
"Molecular Weight": 362.901,
"QED": 0.824897786515584
} | C20H27ClN2O2 | ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H](C)C[8*]', '[16*]c1ccccc1', '[5*]N(C)C', 'Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N(C)C', ['4', '5']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*][C@H](C)C[8*]', '[1... |
COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cn1 | {
"ESOL (logS)": -7.565604200000002,
"LogP": 2.793800000000001,
"Molecular Weight": 439.9210000000002,
"QED": 0.7687930914309232
} | C19H22ClN3O5S | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']]] |
CNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O | {
"ESOL (logS)": -3.7904228,
"LogP": 1.4829999999999997,
"Molecular Weight": 290.34400000000005,
"QED": 0.9108011539627708
} | C14H14N2O3S | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N1c2cccc3cccc(c23)S1(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1c2cccc3cccc(c23)S1(=O)=O', ['4', '5']]] |
Cc1cc(C(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c(C)[nH]1 | {
"ESOL (logS)": -6.225026200000001,
"LogP": 2.6848400000000003,
"Molecular Weight": 332.83500000000015,
"QED": 0.8746007784875355
} | C17H21ClN4O | ['[16*]c1cc(C)[nH]c1C', '[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(Cl)cn1'] | [['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']]] |
Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C | {
"ESOL (logS)": -5.548841400000002,
"LogP": 4.009940000000001,
"Molecular Weight": 370.41600000000017,
"QED": 0.4858495371161937
} | C21H18N6O | ['[9*]n1c([14*])nc2cc(C)c(C)cc21', '[14*]c1ccco1', '[16*]c1ccc2c(N)nc(N)nc2c1'] | [['[9*]n1c([14*])nc2cc(C)c(C)cc21', '[16*]c1ccc2c(N)nc(N)nc2c1', ['9', '16']], ['[9*]n1c([14*])nc2cc(C)c(C)cc21', '[14*]c1ccco1', ['14', '14']]] |
Cn1cnnc1-c1cncc(NC2CCCCC2)c1 | {
"ESOL (logS)": -4.9111852,
"LogP": 2.6217000000000006,
"Molecular Weight": 257.34099999999995,
"QED": 0.9179815004083519
} | C14H19N5 | ['[14*]c1nncn1C', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[14*]c1nncn1C', '[16*]c1cncc([16*])c1', ['14', '16']]] |
CCOc1cc(Br)c(CO)cc1OC | {
"ESOL (logS)": -5.634594,
"LogP": 2.3487,
"Molecular Weight": 261.11499999999995,
"QED": 0.9036635564056614
} | C10H13BrO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c(Br)cc1[16*]', '[8*]CO', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[8*]CO', '[16*]c1cc([16*])c(Br)cc1[16*]', ['8', '16']]] |
CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F | {
"ESOL (logS)": -7.3219486000000025,
"LogP": 2.758800000000001,
"Molecular Weight": 523.5330000000002,
"QED": 0.17676920997408682
} | C24H24F3N3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2c(=Cc3ccc([16*])cc3)c3ccccc3n2[n+]1C', '[5*]N(C)C', 'O=S(=O)([O-])C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N(C)C', '[14*]c1cc2c(=Cc3ccc([16*])cc3)c3ccccc3n2[n+]1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(=Cc3ccc([16*])cc3)c3ccccc3n2[n+]1C', ['6', '14']]] |
O=C(/C=C/c1ccccc1)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](C/C=C/c1ccc(O)cc1)C2 | {
"ESOL (logS)": -11.872232200000006,
"LogP": 6.801000000000008,
"Molecular Weight": 520.5810000000001,
"QED": 0.1576886859789951
} | C33H28O6 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[13*][C@@H]1Oc2c([16*])c(O)cc(O)c2C[C@H]1[15*]', '[16*]c1ccc(O)cc1', '[7*]=CC[8*]', '[7*]=Cc1ccc(O)cc1'] | [['[6*]C(=O)C=[7*]', '[13*][C@@H]1Oc2c([16*])c(O)cc(O)c2C[C@H]1[15*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC[8*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[7*]=CC[8*]', '[13*][C@@H]1Oc2c([16*])c(O)cc(O)c2C[C@H]1[15*]', ['8', '15']], ['[13*][C@@H]1Oc2c([16*])c(O)cc(O)c2C[C@H]1[15*]', '[1... |
CCOC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 | {
"ESOL (logS)": -5.933722,
"LogP": 3.763300000000001,
"Molecular Weight": 306.265,
"QED": 0.9375563514322514
} | C11H9F3N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC(F)(F)F', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']]] |
Cc1nn2cccnc2c1C(=O)NCc1cccc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -4.800906400000001,
"LogP": 0.61512,
"Molecular Weight": 345.38400000000007,
"QED": 0.7179807151362416
} | C15H15N5O3S | ['[16*]c1c(C)nn2cccnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2cccnc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['8', '16']]] |
COc1ccc(CCOc2cc(C)c(N)cn2)cc1C | {
"ESOL (logS)": -6.732323800000001,
"LogP": 2.9107400000000014,
"Molecular Weight": 272.348,
"QED": 0.9088851663057015
} | C16H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]CC[8*]', '[3*]O[3*]', '[14*]c1cc(C)c(N)cn1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)c(N)cn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CC(C(=O)NCCn1ccc(C2CC2)n1)n1ccc(N)n1 | {
"ESOL (logS)": -6.117258999999999,
"LogP": 0.9165999999999992,
"Molecular Weight": 288.355,
"QED": 0.8265268412761387
} | C14H20N6O | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[15*]C1CC1', '[9*]n1ccc(N)n1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1ccc(N)n1', ['8', '9']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)CN(C(=O)Cc1ccc(C)nc1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.7450154,
"LogP": 2.6679200000000005,
"Molecular Weight": 330.35900000000004,
"QED": 0.7641934723967
} | C18H19FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
NC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1 | {
"ESOL (logS)": -4.5263216,
"LogP": 1.5853,
"Molecular Weight": 311.223,
"QED": 0.7913588994345516
} | C12H8F3N5O2 | ['[6*]C(N)=O', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C(F)(F)F'] | [['[6*]C(N)=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CC[C@H](C(=O)O)[C@@H](c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1ccc2c(nnn2CC)c1C | {
"ESOL (logS)": -12.104592800000006,
"LogP": 6.434500000000007,
"Molecular Weight": 552.7190000000003,
"QED": 0.28527186212519967
} | C34H40N4O3 | ['[8*]C([8*])[C@H](CC)C(=O)O', '[5*]N1CCc2ccc([16*])cc2C1', '[1*]C([6*])=O', '[16*]c1c(C)c(C)cc(C)c1C', '[9*]n1nnc2c(C)c([16*])ccc21', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)c(C)cc(C)c1C', ['6', '16']], ['[8*]CC', '[9*]n1nnc2c(C)c([16*])ccc21', ['8', '9']], ['[8*]C([8*])[C@H](CC)C(=O)O', '[5*]N1CCc2ccc([16*])cc2C1', ['8', '16']], ['[8*]C([8*])[C@H](CC)C(=O)O', '[9*]n1nnc2c(C)c([16*])ccc21', ['8', '16... |
Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -5.621135000000001,
"LogP": 1.83504,
"Molecular Weight": 332.42900000000014,
"QED": 0.7996571612082177
} | C16H20N4O2S | ['[16*]c1ccc(C)cc1', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)C1 | {
"ESOL (logS)": -4.5272682,
"LogP": 0.17769999999999975,
"Molecular Weight": 324.4060000000001,
"QED": 0.8518840672115877
} | C14H20N4O3S | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N1CCC([15*])C1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']]] |
Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5cccc(F)c5)CC4)cc3)nc(N(C)C)nc2c1 | {
"ESOL (logS)": -12.029147600000005,
"LogP": 5.606120000000005,
"Molecular Weight": 526.6600000000003,
"QED": 0.311162248320441
} | C31H35FN6O | ['[14*]c1nc([14*])c2ccc(C)cc2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccc(C)cc2n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])c2ccc(C)cc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*... |
COC(=O)N1CCCC(C(=O)N2CCCCCC2c2ccco2)C1 | {
"ESOL (logS)": -5.1464502,
"LogP": 3.2017000000000015,
"Molecular Weight": 334.41600000000005,
"QED": 0.8330271511047453
} | C18H26N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[5*]N1CCCCCC1[13*]', '[14*]c1ccco1', ['13', '14']]] |
CC(C)n1[nH]c(=O)c2c1N=C(O)CC2c1cc(Cl)c2c(c1)OCO2 | {
"ESOL (logS)": -5.0822888000000015,
"LogP": 3.2630000000000017,
"Molecular Weight": 349.7740000000001,
"QED": 0.8704469307155804
} | C16H16ClN3O4 | ['[8*]C(C)C', '[9*]n1[nH]c(=O)c2c1N=C(O)CC2c1cc(Cl)c2c(c1)OCO2'] | [['[8*]C(C)C', '[9*]n1[nH]c(=O)c2c1N=C(O)CC2c1cc(Cl)c2c(c1)OCO2', ['8', '9']]] |
Cc1cnc(C(C)(C)NC(=O)C2COc3ccc(F)cc3C2)s1 | {
"ESOL (logS)": -5.815107800000002,
"LogP": 3.193220000000002,
"Molecular Weight": 334.41600000000005,
"QED": 0.9377259702750447
} | C17H19FN2O2S | ['[14*]c1ncc(C)s1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']], ['[4*]C([8*])(C)C', '[14*]c1ncc(C)s1', ['8', '14']]] |
c1cnc2c(-c3csc(Cc4c[nH]cn4)n3)cccc2c1 | {
"ESOL (logS)": -5.8561614,
"LogP": 3.672200000000002,
"Molecular Weight": 292.367,
"QED": 0.6265247205047573
} | C16H12N4S | ['[16*]c1cccc2cccnc12', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[14*]c1c[nH]cn1'] | [['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc2cccnc12', ['14', '16']]] |
Cc1csc(C2CCCCN2C(=O)CCc2ccco2)n1 | {
"ESOL (logS)": -6.7738526000000014,
"LogP": 3.730920000000003,
"Molecular Weight": 304.41499999999996,
"QED": 0.8643275704047954
} | C16H20N2O2S | ['[14*]c1nc(C)cs1', '[5*]N1CCCCC1[13*]', '[1*]C(=O)CC[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']], ['[5*]N1CCCCC1[13*]', '[14*]c1nc(C)cs1', ['13', '14']]] |
Cc1nc(CNC(=O)CNC(=O)Cc2cccc(F)c2)c(C)s1 | {
"ESOL (logS)": -7.144213,
"LogP": 1.87414,
"Molecular Weight": 335.40400000000005,
"QED": 0.8465630591950444
} | C16H18FN3O2S | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Cl)=C1Sc1ccccc1 | {
"ESOL (logS)": -8.517427200000002,
"LogP": 5.623600000000002,
"Molecular Weight": 393.3160000000001,
"QED": 0.6314141697840148
} | C18H10Cl2O2S2 | ['[11*]SC1=C(Cl)C(=O)C(S[11*])=C(Cl)C1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[11*]SC1=C(Cl)C(=O)C(S[11*])=C(Cl)C1=O', '[16*]c1ccccc1', ['11', '16']], ['[11*]SC1=C(Cl)C(=O)C(S[11*])=C(Cl)C1=O', '[16*]c1ccccc1', ['11', '16']]] |
CN1CCN(CC2CC2)C(=O)c2cnc(N3CCC(CO)CC3)nc21 | {
"ESOL (logS)": -5.1017704,
"LogP": 0.9872999999999994,
"Molecular Weight": 345.4470000000001,
"QED": 0.877245509360994
} | C18H27N5O2 | ['[10*]N1CCN(C)c2nc([14*])ncc2C1=O', '[8*]C[8*]', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[5*]N1CCC([15*])CC1', '[10*]N1CCN(C)c2nc([14*])ncc2C1=O', ['5', '14']], ['[8*]C[8*]', '[10*]N1CCN(C)c2nc([14*])ncc2C1=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(Nc1ccc(Cn2cncn2)cc1)C1(C)CC1 | {
"ESOL (logS)": -6.643335600000001,
"LogP": 2.9269000000000016,
"Molecular Weight": 256.353,
"QED": 0.8940795458908728
} | C15H20N4 | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1', '[15*]C1(C)CC1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C([8*])C', '[15*]C1(C)CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c(-c2ccccc2)c1C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -19.636250199999992,
"LogP": 10.317819999999994,
"Molecular Weight": 656.7780000000001,
"QED": 0.09893731592736982
} | C45H36O5 | ['[16*]c1c(C)cc(O)c([16*])c1[16*]', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1c(C)cc(O)c([16*])c1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1c(C)cc(O)c([16*])c1[16*]', ['6', '16... |
O=[N+]([O-])c1ccc2[nH]c(C3CCCCC3)nc2c1 | {
"ESOL (logS)": -4.793592400000001,
"LogP": 3.5188000000000024,
"Molecular Weight": 245.28199999999993,
"QED": 0.6495200485580407
} | C13H15N3O2 | ['[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[15*]C1CCCCC1'] | [['[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[15*]C1CCCCC1', ['14', '15']]] |
Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)c1 | {
"ESOL (logS)": -6.978135600000001,
"LogP": 3.8946200000000015,
"Molecular Weight": 331.37500000000006,
"QED": 0.7615963602134714
} | C20H17N3O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1cccc2ncccc12)C(C)C | {
"ESOL (logS)": -12.002767000000004,
"LogP": 2.7402000000000024,
"Molecular Weight": 455.55500000000023,
"QED": 0.5048173400345822
} | C25H33N3O5 | ['[4*]CCC', '[3*]O[3*]', '[13*][C@@H]1OC(=O)C[C@@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)C[C@H](C([1*])=O)C(C)C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc2ncccc12'] | [['[1*]C(=O)C[C@H](C([1*])=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](C([1*])=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OC(=O)C[C@@H]1[15*]', ['3', '13']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(=O)C[C@@H]1[15*]', ['5'... |
CC(=O)NCCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 | {
"ESOL (logS)": -5.299184800000001,
"LogP": 0.42198000000000024,
"Molecular Weight": 315.37700000000007,
"QED": 0.7675400112327204
} | C16H21N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc(C#N)cn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCCCNC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 | {
"ESOL (logS)": -9.3951414,
"LogP": 2.627200000000001,
"Molecular Weight": 404.51700000000005,
"QED": 0.5621967402465968
} | C18H20N4O3S2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nsnc12', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C(=O)Nc2nccs2)CC2(Cl)c3ccccc3C1c1ccccc12 | {
"ESOL (logS)": -6.642865000000002,
"LogP": 5.119500000000004,
"Molecular Weight": 380.9000000000001,
"QED": 0.6267677009099867
} | C21H17ClN2OS | ['[15*]C1(C)CC2(Cl)c3ccccc3C1c1ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1(C)CC2(Cl)c3ccccc3C1c1ccccc12', ['6', '15']]] |
CCNS(=O)(=O)c1ccc(OC)c(C(N)=O)c1 | {
"ESOL (logS)": -4.8036028,
"LogP": 0.09229999999999994,
"Molecular Weight": 258.299,
"QED": 0.7816542974849416
} | C10H14N2O4S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[6*]C(N)=O'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N... | {
"ESOL (logS)": -65.24101380000006,
"LogP": -8.191859999999888,
"Molecular Weight": 2415.787999999999,
"QED": 0.011088194728955334
} | C112H171N31O29 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*... |
COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)cc1 | {
"ESOL (logS)": -5.988107000000002,
"LogP": 3.6281000000000017,
"Molecular Weight": 339.42000000000013,
"QED": 0.7637609674238461
} | C18H17N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2nc3c(cc2c1N)CCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2nc3c(cc2c1N)CCC3', ['6', '14']]] |
C#C[C@H](O)/C=C/CCCCC/C=C\C/C=C\CCCCCCCCCCC/C=C\C#CC(=O)O | {
"ESOL (logS)": -23.002327200000007,
"LogP": 7.925000000000008,
"Molecular Weight": 466.7060000000005,
"QED": 0.10255409713860643
} | C31H46O3 | ['[7*]=C[C@@H](O)C#C', '[7*]=CCCCCCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCCCCCCCCCCCC=[7*]', '[7*]=CC#CC(=O)O'] | [['[7*]=C[C@@H](O)C#C', '[7*]=CCCCCCC=[7*]', ['7', '7']], ['[7*]=CCCCCCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCCCCCCCCCCCC=[7*]', ['7', '7']], ['[7*]=CCCCCCCCCCCCC=[7*]', '[7*]=CC#CC(=O)O', ['7', '7']]] |
CN(CC(N)=O)S(=O)(=O)CCc1ccccc1 | {
"ESOL (logS)": -5.5901074,
"LogP": -0.023999999999999355,
"Molecular Weight": 256.327,
"QED": 0.7761585575196949
} | C11H16N2O3S | ['[5*]N([5*])C', '[4*]CC(N)=O', '[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[4*]CC(N)=O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CS(=O)(=O)N1CCCN(S(=O)(=O)c2cccnc2)CC1 | {
"ESOL (logS)": -3.545017600000001,
"LogP": -0.2623999999999993,
"Molecular Weight": 319.40800000000013,
"QED": 0.7656599326462816
} | C11H17N3O4S2 | ['[12*]S(C)(=O)=O', '[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cccnc1'] | [['[5*]N1CCCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']]] |
CC(=O)NC(C(=O)NCc1ccccc1)c1nc[nH]n1 | {
"ESOL (logS)": -4.960364199999999,
"LogP": 0.2982999999999992,
"Molecular Weight": 273.296,
"QED": 0.7290363590711846
} | C13H15N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc[nH]n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[14*]c1nc[nH]n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F | {
"ESOL (logS)": -15.395910000000004,
"LogP": 7.021900000000005,
"Molecular Weight": 687.1150000000001,
"QED": 0.1591631297591502
} | C33H27ClF4N4O4S | ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]... |
O=C(Nc1cccc(-n2cnnc2)c1)C1CC=CCC1 | {
"ESOL (logS)": -5.007707000000001,
"LogP": 2.562100000000001,
"Molecular Weight": 268.32000000000005,
"QED": 0.8702369318026311
} | C15H16N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S(=O)(=O)N2CCC(O)CC2)c1 | {
"ESOL (logS)": -6.5493190000000014,
"LogP": 2.5016000000000007,
"Molecular Weight": 414.4050000000002,
"QED": 0.7530925013112038
} | C18H17F3N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)c(F)c(F)c1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC(O)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)c(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
C=CCN(N=O)C(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -11.7764112,
"LogP": 1.8567999999999998,
"Molecular Weight": 389.4560000000001,
"QED": 0.2186423422952805
} | C19H27N5O4 | ['[1*]C(=O)N(CC=C)N=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N(CC=C)N=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c... |
Cc1ccc(OCC(O)CN2CCOCC2)cc1C.Cl | {
"ESOL (logS)": -6.213444999999999,
"LogP": 1.7971399999999993,
"Molecular Weight": 301.8139999999999,
"QED": 0.9003439122354742
} | C15H24ClNO3 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
O=C(NCc1ccnc(OC2CCC2)c1)N1CCOCC1 | {
"ESOL (logS)": -5.2558372,
"LogP": 1.5547,
"Molecular Weight": 291.35100000000006,
"QED": 0.9140312070201958
} | C15H21N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
COC(C)c1nc(CN(C)C(=O)Cc2ccc[nH]2)cs1 | {
"ESOL (logS)": -7.268241399999999,
"LogP": 2.3796999999999997,
"Molecular Weight": 293.392,
"QED": 0.8893282422372432
} | C14H19N3O2S | ['[3*]OC', '[4*]C([8*])C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
Cc1cc(Nc2ncc(-n3cccn3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1 | {
"ESOL (logS)": -6.428400399999999,
"LogP": 0.9322399999999993,
"Molecular Weight": 411.4660000000001,
"QED": 0.40039675250869683
} | C20H25N7O3 | ['[16*]c1cc(C)nc(C)c1', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[9*]n1cccn1', '[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)nc(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['5', '15']], ['[8*]CO', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '15']], ['[9*]n... |
CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2)cc1 | {
"ESOL (logS)": -23.665584199999998,
"LogP": 9.581999999999999,
"Molecular Weight": 837.8910000000003,
"QED": 0.08479399817054263
} | C42H38F3NO10S2 | ['[4*]CC', '[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[4*]CC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', ['3', '16']], ['[3*... |
O=[N+]([O-])c1cccc(CN2CCNCC2)c1 | {
"ESOL (logS)": -3.7318119999999992,
"LogP": 1,
"Molecular Weight": 221.25999999999993,
"QED": 0.6107791122561699
} | C11H15N3O2 | ['[16*]c1cccc([N+](=O)[O-])c1', '[4*]C[8*]', '[5*]N1CCNCC1'] | [['[4*]C[8*]', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']]] |
COC(=O)C1=C(C)Nc2nnnn2C1c1ccc2ccccc2c1 | {
"ESOL (logS)": -4.225874,
"LogP": 2.2882,
"Molecular Weight": 321.34000000000003,
"QED": 0.7293370529342412
} | C17H15N5O2 | ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccc2ccccc2c1'] | [['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccc2ccccc2c1', '[3*]OC', ['1', '3']]] |
O=S(=O)(c1cc(F)ccc1F)N1CCC(Oc2cccnc2)C1 | {
"ESOL (logS)": -6.033310200000001,
"LogP": 2.2018000000000004,
"Molecular Weight": 340.35100000000006,
"QED": 0.8561254823350368
} | C15H14F2N2O3S | ['[12*]S(=O)(=O)c1cc(F)ccc1F', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N1CCC([15*])C1', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']]] |
CCOP(=O)(OCC)C1c2ccccc2-c2ccc3ccccc3c2N1C | {
"ESOL (logS)": -9.560173400000004,
"LogP": 6.2213000000000065,
"Molecular Weight": 381.41200000000015,
"QED": 0.4918092309548201
} | C22H24NO3P | ['[4*]CC', '[3*]OP(=O)(O[3*])C1c2ccccc2-c2ccc3ccccc3c2N1C', '[4*]CC'] | [['[3*]OP(=O)(O[3*])C1c2ccccc2-c2ccc3ccccc3c2N1C', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C1c2ccccc2-c2ccc3ccccc3c2N1C', '[4*]CC', ['3', '4']]] |
CC(C)n1cc(NC(=O)NCCCC2CCCCO2)cn1 | {
"ESOL (logS)": -7.558197799999999,
"LogP": 2.934800000000001,
"Molecular Weight": 294.39899999999994,
"QED": 0.7926195166096527
} | C15H26N4O2 | ['[8*]C(C)C', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[13*]C1CCCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]CCC[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
CC(C)(C)c1nn(CC2CC2)/c(=N/C(=O)c2cccc(C(F)(F)F)c2)s1 | {
"ESOL (logS)": -6.952881800000002,
"LogP": 4.412000000000004,
"Molecular Weight": 383.439,
"QED": 0.7881123261089436
} | C18H20F3N3OS | ['[8*]C(C)(C)C', '[6*]C(=O)/N=c1\\sc([14*])nn1[9*]', '[8*]C[8*]', '[15*]C1CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[6*]C(=O)/N=c1\\sc([14*])nn1[9*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)/N=c1\\sc([14*])nn1[9*]', ['8', '9']], ['[8*]C(C)(C)C', '[6*]C(=O)/N=c1\\sc([14*])nn1[9*]', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)C2C1 | {
"ESOL (logS)": -7.4752210000000066,
"LogP": 6.741300000000007,
"Molecular Weight": 469.7100000000003,
"QED": 0.41786924754014965
} | C30H47NO3 | ['[15*]C12CCC(C)(C)CC1C1=CC[C@@H]3[C@@]4(C)CCC(=O)NC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*]C12CCC(C)(C)CC1C1=CC[C@@H]3[C@@]4(C)CCC(=O)NC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CCCCN(C)c1c(C(=O)c2ccccc2)c[nH]c2nncc1-2 | {
"ESOL (logS)": -7.989371000000001,
"LogP": 3.376800000000002,
"Molecular Weight": 308.38500000000005,
"QED": 0.709160491101264
} | C18H20N4O | ['[4*]CCCC', '[5*]N([5*])C', '[16*]c1c[nH]c2nncc-2c1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1c[nH]c2nncc-2c1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1c[nH]c2nncc-2c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1cc(CNC(=O)N2CCc3ccccc32)cc(OC)c1OC | {
"ESOL (logS)": -7.213210000000002,
"LogP": 2.984700000000002,
"Molecular Weight": 342.3950000000001,
"QED": 0.9074198913022165
} | C19H22N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccccc21', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '... |
Cc1cc(NC(=O)Cn2nc(C)cc2C)c2ncccc2c1 | {
"ESOL (logS)": -5.442033400000001,
"LogP": 2.995260000000002,
"Molecular Weight": 294.358,
"QED": 0.8075208914007749
} | C17H18N4O | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CC(C)N1CCCC2(CCN(C(=O)CSc3ncccn3)C2)C1=O | {
"ESOL (logS)": -5.775992400000001,
"LogP": 1.8182,
"Molecular Weight": 348.4720000000001,
"QED": 0.6132744922693188
} | C17H24N4O2S | ['[8*]C(C)C', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
CC1=C[C@@H](C)[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@@H]1[C@H]2C | {
"ESOL (logS)": -4.851014400000002,
"LogP": 3.2905000000000015,
"Molecular Weight": 288.38700000000006,
"QED": 0.8210320928074161
} | C18H24O3 | ['[13*][C@@H]1OC[C@]2([15*])[C@H](C)C=C(C)[C@H]1[C@H]2C', '[8*]CO', '[16*]c1ccc(O)cc1'] | [['[8*]CO', '[13*][C@@H]1OC[C@]2([15*])[C@H](C)C=C(C)[C@H]1[C@H]2C', ['8', '15']], ['[13*][C@@H]1OC[C@]2([15*])[C@H](C)C=C(C)[C@H]1[C@H]2C', '[16*]c1ccc(O)cc1', ['13', '16']]] |
NC(=O)c1cc(N)cc(C(F)(F)C(F)(F)F)c1 | {
"ESOL (logS)": -3.9055135999999995,
"LogP": 2.0218,
"Molecular Weight": 254.15799999999993,
"QED": 0.6257906029062527
} | C9H7F5N2O | ['[6*]C(N)=O', '[16*]c1cc([16*])cc(N)c1', '[8*]C(F)(F)C(F)(F)F'] | [['[6*]C(N)=O', '[16*]c1cc([16*])cc(N)c1', ['6', '16']], ['[8*]C(F)(F)C(F)(F)F', '[16*]c1cc([16*])cc(N)c1', ['8', '16']]] |
C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(C)Cc2ccccc2)c1 | {
"ESOL (logS)": -9.376547400000003,
"LogP": 3.1267000000000014,
"Molecular Weight": 459.4720000000002,
"QED": 0.5678749416314848
} | C23H24F3N5O2 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1c... |
Cc1cc(C(=O)N2CCCC(n3cccn3)C2)c(C)n1C1CC1 | {
"ESOL (logS)": -5.694578600000002,
"LogP": 3.113640000000002,
"Molecular Weight": 312.4170000000001,
"QED": 0.8737512002456551
} | C18H24N4O | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1cccn1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1cccn1', '[5*]N1CCCC([15*])C1', ['9', '15']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
COC(=O)c1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)nc1 | {
"ESOL (logS)": -6.449977200000001,
"LogP": 2.0126999999999997,
"Molecular Weight": 339.35100000000006,
"QED": 0.8123055784258795
} | C18H17N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1'... |
CN[C@]1(C(=O)[O-])CC[C@@H]([NH+](C)C[C@@H]2CCCCO2)C1 | {
"ESOL (logS)": -3.768716600000003,
"LogP": -1.6691999999999954,
"Molecular Weight": 270.373,
"QED": 0.6269103651634778
} | C14H26N2O3 | ['[5*]NC', '[15*][C@@H]1CCC([15*])([15*])C1', '[6*]C(=O)[O-]', '[5*][NH+]([5*])C', '[4*]C[8*]', '[13*][C@@H]1CCCCO1'] | [['[15*][C@@H]1CCC([15*])([15*])C1', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*][NH+]([5*])C', '[15*][C@@H]1CCC([15*])([15*])C1', ['5', '15']], ['[6*]C(=O)[O-]', '[15*][C@@H]1CCC([15*])([15*])C1', ['6', '15']], ['[4*]C[8*]', '[13*][C@@H]1CCCCO1', ['8', '13']]] |
Cn1cc(C2NC(=O)c3ccccc3N2)c(=O)n(C)c1=O | {
"ESOL (logS)": -1.7880072000000002,
"LogP": -0.06190000000000023,
"Molecular Weight": 286.29100000000005,
"QED": 0.768761749265799
} | C14H14N4O3 | ['[16*]c1cn(C)c(=O)n(C)c1=O', '[13*]C1NC(=O)c2ccccc2N1'] | [['[13*]C1NC(=O)c2ccccc2N1', '[16*]c1cn(C)c(=O)n(C)c1=O', ['13', '16']]] |
CCCS(=O)(=O)N1CC=C(c2ccc(OCC)cc2)CC1 | {
"ESOL (logS)": -7.836418200000001,
"LogP": 2.914200000000002,
"Molecular Weight": 309.43100000000004,
"QED": 0.8114923573217412
} | C16H23NO3S | ['[12*]S(=O)(=O)CCC', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['3', '16']], ['[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[12*]S(=O)(=O)CCC', ['5', '12']]] |
CC(=O)NC(C)C(=O)NCc1ccc(OCC(F)(F)F)nc1 | {
"ESOL (logS)": -6.596559599999999,
"LogP": 1.1634999999999998,
"Molecular Weight": 319.28299999999996,
"QED": 0.8245338787133716
} | C13H16F3N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '1... |
CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@H](C2[C@H]5O)N3[C@@H]1O | {
"ESOL (logS)": -3.1872629999999997,
"LogP": 1.5545,
"Molecular Weight": 326.44,
"QED": 0.8220901729914654
} | C20H26N2O2 | ['[8*]CC', '[15*][C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@H](C2[C@H]5O)N3[C@@H]1O'] | [['[8*]CC', '[15*][C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@H](C2[C@H]5O)N3[C@@H]1O', ['8', '15']]] |
CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cc(N)cc(C(=O)O)c1 | {
"ESOL (logS)": -9.533066000000002,
"LogP": 1.873,
"Molecular Weight": 545.9800000000004,
"QED": 0.31158554279827827
} | C25H28ClN5O7 | ['[1*]C(=O)[C@H]([4*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[10*]N1CC(=O)NCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[16*]c1cc([16*])cc(N)c1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1CC(=O)NCC([15*])C1=O', ['1', '10']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)[C@H]([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(N)c1', ['5', '16']], ... |
CCN(C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -9.355075800000003,
"LogP": 3.239440000000002,
"Molecular Weight": 444.5530000000003,
"QED": 0.6593329164292681
} | C23H28N2O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=... |
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(I)s4)cc3)[nH]c2n(CCC)c1=O | {
"ESOL (logS)": -14.697807599999999,
"LogP": 2.8933000000000018,
"Molecular Weight": 678.5529999999999,
"QED": 0.14691747802020977
} | C27H31IN6O5S | ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc(I)s1', '[8*]CCC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1... |
O=C(Cc1cccs1)NCC1Cc2ccccc2O1 | {
"ESOL (logS)": -5.749428400000001,
"LogP": 2.4105000000000008,
"Molecular Weight": 273.357,
"QED": 0.9287340342611612
} | C15H15NO2S | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
N#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCCC2 | {
"ESOL (logS)": -4.821244200000001,
"LogP": 1.7829800000000002,
"Molecular Weight": 317.41400000000016,
"QED": 0.7951523265256927
} | C16H19N3O2S | ['[14*]c1nc2c(cc1C#N)CCCC2', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2c(cc1C#N)CCCC2', ['11', '14']]] |
COc1cc(/C=C2\CCC/C(=C\c3cccc(O)c3)C2=O)cc(OC)c1OC | {
"ESOL (logS)": -8.424668000000004,
"LogP": 4.638000000000004,
"Molecular Weight": 380.44000000000017,
"QED": 0.7658706418267979
} | C23H24O5 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1CCCC(=[7*])C1=O', '[7*]=Cc1cccc(O)c1', '[3*]OC', '[3*]OC'] | [['[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*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1CCCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CCCC(=[7*])C1=O', '[7*]=Cc1cccc(O)c1', ... |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 | {
"ESOL (logS)": -31.8068821,
"LogP": 2.580070000000001,
"Molecular Weight": 1242.49,
"QED": 0.016321826219887838
} | C65H87N13O12 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1... |
COC(=O)c1sc(NC(=O)c2cc(C)c(C)o2)nc1C1CC1 | {
"ESOL (logS)": -6.383915200000002,
"LogP": 3.2692400000000026,
"Molecular Weight": 320.3700000000001,
"QED": 0.8743870657814412
} | C15H16N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)c(C)o1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C)o1', ['6', '14']], ['[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', ['14', '15']]] |
CC1(C2CCCN(C(=O)Nc3ccc(Cl)c(F)c3)C2)OCCO1 | {
"ESOL (logS)": -5.377527600000001,
"LogP": 3.4860000000000015,
"Molecular Weight": 342.7980000000002,
"QED": 0.8947502954069516
} | C16H20ClFN2O3 | ['[13*]C1(C)OCCO1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']], ['[13*]C1(C)OCCO1', '[5*]N1CCCC([15*])C1', ['13', '15']]] |
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nccs2)cc1OC | {
"ESOL (logS)": -10.112418000000002,
"LogP": 4.664900000000003,
"Molecular Weight": 432.50500000000017,
"QED": 0.42971084188741565
} | C23H20N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[14*]c1nccs1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[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']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[7*]=Cc1cn([9*])nc1[14*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16'... |
CCOC(=O)c1ccsc1NC(=O)CSc1ccccc1F | {
"ESOL (logS)": -8.379021600000002,
"LogP": 3.7947000000000024,
"Molecular Weight": 339.413,
"QED": 0.6424419494646904
} | C15H14FNO3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '1... |
COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccccc4)n3c2)cc1OC | {
"ESOL (logS)": -8.471778800000003,
"LogP": 4.643900000000004,
"Molecular Weight": 387.4390000000001,
"QED": 0.541620710740051
} | C23H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cnc2c([16*])cc([16*])cn12', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(C)=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']], ['[5*]N[5*]', '[14*]c1cnc2c([16*])cc([16*])cn12', ['5', '16']], ['[14*]c1cnc2c([16*])cc([16*])cn12', '[16*]c1ccccc1', ['14', '16']], ['[16*]c1ccc([16*])c([16*])c1', '... |
O=C(O)C(F)=C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -5.635006800000001,
"LogP": 3.5001000000000015,
"Molecular Weight": 242.24900000000002,
"QED": 0.8362203977264754
} | C15H11FO2 | ['[7*]=C(F)C(=O)O', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[7*]=C(F)C(=O)O', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']]] |
CNC(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2 | {
"ESOL (logS)": -5.2829058,
"LogP": 0.5245,
"Molecular Weight": 302.334,
"QED": 0.7770692545552929
} | C15H18N4O3 | ['[5*]NC', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CN1CC(=O)NC1=N2'] | [['[1*]C(=O)CCC[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CN1CC(=O)NC1=N2', ['3', '16']]] |
Cn1cc(C(N)=O)cc1C(=O)Nc1cc(F)cc(F)c1 | {
"ESOL (logS)": -4.5036602,
"LogP": 1.6544999999999999,
"Molecular Weight": 279.246,
"QED": 0.8958736836826751
} | C13H11F2N3O2 | ['[14*]c1cc([16*])cn1C', '[6*]C(N)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cn1C', ['6', '16']]] |
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