smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)COP(=O)(OCC(C)C)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -13.294525000000004,
"LogP": 5.324100000000005,
"Molecular Weight": 499.4100000000001,
"QED": 0.3480443971301687
} | C17H24F6NO5PS | ['[4*]CC(C)C', '[3*]OP(=O)(O[3*])C([4*])(C(F)(F)F)C(F)(F)F', '[4*]CC(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[3*]OP(=O)(O[3*])C([4*])(C(F)(F)F)C(F)(F)F', '[4*]CC(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])(C(F)(F)F)C(F)(F)F', '[4*]CC(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
COc1cccc(N2CCN(C(=O)Cc3ccc(F)cc3F)CC2)c1 | {
"ESOL (logS)": -6.554298400000002,
"LogP": 2.864700000000002,
"Molecular Weight": 346.37700000000007,
"QED": 0.8534484638821381
} | C19H20F2N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CN(C)S(=O)(=O)NC1CCN(c2c(F)cccc2F)C1=O | {
"ESOL (logS)": -4.8095076,
"LogP": 0.4661000000000002,
"Molecular Weight": 319.333,
"QED": 0.8767630719731002
} | C12H15F2N3O3S | ['[5*]NS(=O)(=O)N(C)C', '[10*]N1CCC([15*])C1=O', '[16*]c1c(F)cccc1F'] | [['[5*]NS(=O)(=O)N(C)C', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1c(F)cccc1F', ['10', '16']]] |
Cc1cc(NC(=O)CSc2nn3cnnc3s2)no1 | {
"ESOL (logS)": -4.741492,
"LogP": 1.2130199999999998,
"Molecular Weight": 296.33700000000005,
"QED": 0.7224352384998569
} | C9H8N6O2S2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nn2cnnc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nn2cnnc2s1', ['11', '14']]] |
COc1ccc(N(Cc2ccncc2)C(=S)NCCCn2cncc2C)cc1OC | {
"ESOL (logS)": -10.928785200000004,
"LogP": 3.5751200000000027,
"Molecular Weight": 425.55800000000033,
"QED": 0.4152398585355014
} | C22H27N5O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=S)N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[4*]CCC[8*]', '[9*]n1cncc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[5*]NC(=S)N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cncc1C'... |
CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCC(C)(C)O3)c2ncnn12 | {
"ESOL (logS)": -11.194747600000003,
"LogP": 5.081400000000004,
"Molecular Weight": 596.6880000000002,
"QED": 0.27538231184286005
} | C33H36N6O5 | ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nc(=O)o[nH]1', '[15*]C1CCC2(CC1)OCC(C)(C)O2'] | [['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '14']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[15*]C1CCC2(CC1)OCC(C)(C)O2', ['9', '15']], ['[14*]c1nc(=O)o[nH]1', '[16*]c1ccccc1[16*]', ['14... |
Cc1cc(Cl)ccc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 | {
"ESOL (logS)": -8.9841428,
"LogP": 3.844100000000001,
"Molecular Weight": 463.92900000000014,
"QED": 0.5109977688083852
} | C23H22ClN7O2 | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC([15*])([15*])C1', '[8*]CC#N', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC([15*])([15*])C1', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]... |
COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -10.557706800000002,
"LogP": 5.2859000000000025,
"Molecular Weight": 560.5790000000003,
"QED": 0.34418736725624205
} | C25H19F3N4O4S2 | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[14*]c1ccc([14*])s1', '[16*]c1cnc2c(c1)CN(C)C2=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']], ['[14*]c1ccc([14*])s1', '[14*]c1ncc([16*])cc1[16*]', ['14', '16']], ['[14*]c1ccc([14*])... |
Nc1nnc(-c2ccc3[nH]cc(-c4cccc(C(F)(F)F)n4)c3c2)s1 | {
"ESOL (logS)": -5.8385044000000015,
"LogP": 4.349400000000001,
"Molecular Weight": 361.35200000000003,
"QED": 0.5561916932177537
} | C16H10F3N5S | ['[14*]c1nnc(N)s1', '[16*]c1ccc2[nH]cc([16*])c2c1', '[14*]c1cccc([14*])n1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1nnc(N)s1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16']], ['[14*]c1cccc([14*])n1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16']]] |
COc1ccc(CNC(=O)Nc2ccc(C)c(-n3cnnn3)c2)cc1 | {
"ESOL (logS)": -6.559542800000001,
"LogP": 2.3010200000000003,
"Molecular Weight": 338.37100000000004,
"QED": 0.7443288477030464
} | C17H18N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16... |
Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C | {
"ESOL (logS)": -10.518861200000003,
"LogP": 4.8323200000000055,
"Molecular Weight": 589.758,
"QED": 0.3479019252686746
} | C33H39N3O5S | ['[12*]S(=O)(=O)c1ccccc1C', '[5*]N([5*])C', '[4*]C[8*]', '[10*]N1C[C@H](C)[C@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', '[8*][C@@H](C)CO'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[8*][C@@H](C)CO', '[10*]N1C[C@H](C)[C@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@H](C)[C@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', ['8', '13']]] |
CCn1ncnc1C(C)NCc1cc(=O)c2cccc(F)c2[nH]1 | {
"ESOL (logS)": -6.3747044,
"LogP": 2.1294,
"Molecular Weight": 315.352,
"QED": 0.7561117639395617
} | C16H18FN5O | ['[8*]CC', '[9*]n1ncnc1[14*]', '[4*]C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1ncnc1[14*]', ['8', '9']], ['[4*]C([8*])C', '[9*]n1ncnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1', ['8', '14']]] |
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCNCCO | {
"ESOL (logS)": -7.206198800000001,
"LogP": 0.8341000000000001,
"Molecular Weight": 374.3090000000002,
"QED": 0.3123114270555223
} | C16H14N4O7 | ['[10*]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O', ['8', '10']]] |
CNC(=O)c1cc2nc(-c3cn(C)nc3C)cc(C(F)(F)F)n2n1 | {
"ESOL (logS)": -4.0998871999999995,
"LogP": 1.81662,
"Molecular Weight": 338.293,
"QED": 0.7731359681849621
} | C14H13F3N6O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1cn(C)nc1C', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1cn(C)nc1C', ['14', '16']]] |
Cc1c(C(=O)N(Cc2ccccc2F)C2CC2)oc2ccc(F)cc12 | {
"ESOL (logS)": -7.823672000000002,
"LogP": 4.824220000000003,
"Molecular Weight": 341.357,
"QED": 0.6812844147357218
} | C20H17F2NO2 | ['[14*]c1oc2ccc(F)cc2c1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1oc2ccc(F)cc2c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
OC(Cn1nnnc1-c1ccccn1)CC(F)(F)F | {
"ESOL (logS)": -4.692443600000001,
"LogP": 1.0483999999999998,
"Molecular Weight": 273.218,
"QED": 0.9005439912316898
} | C10H10F3N5O | ['[8*]CC(O)CC(F)(F)F', '[9*]n1nnnc1[14*]', '[14*]c1ccccn1'] | [['[8*]CC(O)CC(F)(F)F', '[9*]n1nnnc1[14*]', ['8', '9']], ['[9*]n1nnnc1[14*]', '[14*]c1ccccn1', ['14', '14']]] |
C/C1=C/C[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 | {
"ESOL (logS)": -6.206120400000006,
"LogP": 4.965720000000005,
"Molecular Weight": 498.6640000000004,
"QED": 0.4253938031940937
} | C29H42N2O5 | ['[13*][C@@H]1C/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[16*]c1ccc2c(c1)nc(C)n2C'] | [['[13*][C@@H]1C/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[16*]c1ccc2c(c1)nc(C)n2C', ['13', '16']]] |
COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)c(=O)c2cc1OC | {
"ESOL (logS)": -9.192793000000002,
"LogP": 3.371100000000002,
"Molecular Weight": 535.0000000000002,
"QED": 0.40727849090143153
} | C28H27ClN4O5 | ['[3*]OC', '[9*]n1c(=O)[nH]c2cc([16*])c([16*])cc2c1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[9*]n1c(=O)[nH]c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1c(=O)[nH]c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]'... |
COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCOCC1)CC2 | {
"ESOL (logS)": -11.285578400000002,
"LogP": 3.3031000000000015,
"Molecular Weight": 574.6170000000001,
"QED": 0.23606134193442843
} | C29H31FN8O4 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc21', '[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', '[5*]N[5*]', '[16*]c1cccc(F)c1[16*]', '[6*]C(N)=O', '[1*]C(=O)CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCc2cc([16*])c([16*])cc21', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc21', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1C... |
C[C@@H]1CCc2c(sc(NC(=O)C3CC3)c2C(N)=O)C1 | {
"ESOL (logS)": -4.9177264,
"LogP": 2.3203000000000005,
"Molecular Weight": 278.377,
"QED": 0.8902724673543964
} | C14H18N2O2S | ['[14*]c1sc2c(c1[16*])CC[C@@H](C)C2', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CC[C@@H](C)C2', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CC[C@@H](C)C2', ['6', '16']]] |
O=C1c2ccccc2C(=O)N1CC(CN1C(=O)c2ccccc2C1=O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -13.000873800000003,
"LogP": 4.052000000000003,
"Molecular Weight": 602.5990000000002,
"QED": 0.1511805566569725
} | C35H26N2O8 | ['[10*]N1C(=O)c2ccccc2C1=O', '[1*]C(=O)C(C[8*])(C[8*])C([1*])=O', '[10*]N1C(=O)c2ccccc2C1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C[8*])(C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C[8*])(C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(C[8*])(C[8*])C([1*])=O', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[1*]C(=O)C(C[8*])(C[8*])C([1*... |
CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CCC2(C)C)cc(-c2nnnn2C)c1 | {
"ESOL (logS)": -10.995779200000005,
"LogP": 4.290900000000003,
"Molecular Weight": 493.63100000000026,
"QED": 0.4888188225186366
} | C27H36FN7O | ['[8*]CC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC(C)(C)[C@@H]([15*])C1', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[14*]c1nnnn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC(C)(C)[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC(C)(C)[C@@H]([15*])C1', ['8', '15']], ['[8*]CC... |
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -3.4143305999999995,
"LogP": -0.8344,
"Molecular Weight": 290.323,
"QED": 0.679940077807514
} | C14H18N4O3 | ['[8*]CO', '[5*]N1C[C@H](O)[C@H](O)[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N1C[C@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN(C)C(=O)Oc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(Cc3ccccc3)c(=O)oc2c1 | {
"ESOL (logS)": -9.296046600000004,
"LogP": 6.130000000000005,
"Molecular Weight": 467.44300000000015,
"QED": 0.3389558370080071
} | C26H20F3NO4 | ['[5*]N(C)C', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '... |
CC(C)c1nc2scc(-c3ccncc3)n2c1N | {
"ESOL (logS)": -4.518712000000001,
"LogP": 3.1634,
"Molecular Weight": 258.35,
"QED": 0.7677938345077597
} | C13H14N4S | ['[8*]C(C)C', '[14*]c1nc2scc([14*])n2c1N', '[16*]c1ccncc1'] | [['[8*]C(C)C', '[14*]c1nc2scc([14*])n2c1N', ['8', '14']], ['[14*]c1nc2scc([14*])n2c1N', '[16*]c1ccncc1', ['14', '16']]] |
CC(C)n1cc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)cn1 | {
"ESOL (logS)": -6.069788600000001,
"LogP": 2.4945000000000004,
"Molecular Weight": 348.42800000000005,
"QED": 0.8876087018210509
} | C16H20N4O3S | ['[8*]C(C)C', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2', ['5', '12']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=C(CNC(=O)C1CC1)NCC(F)(F)F | {
"ESOL (logS)": -4.046321399999999,
"LogP": 0.19109999999999988,
"Molecular Weight": 224.18199999999996,
"QED": 0.7158293346049601
} | C8H11F3N2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CCCc1nc(C(=O)NCCc2nc(C)c3c(n2)CCCC3)cs1 | {
"ESOL (logS)": -7.938352400000001,
"LogP": 3.045320000000002,
"Molecular Weight": 344.4840000000001,
"QED": 0.8744181207525382
} | C18H24N4OS | ['[8*]CCC', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc(C)c2c(n1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]CCC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc(C)c2c(n1)CCCC2', ['8', '14']]] |
CNC(=O)CN1CCN(c2c(N)cccc2Cl)CC1 | {
"ESOL (logS)": -3.915031,
"LogP": 0.7901999999999999,
"Molecular Weight": 282.7750000000001,
"QED": 0.8049762828667671
} | C13H19ClN4O | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1c(N)cccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(N)cccc1Cl', ['5', '16']]] |
CCS(=O)(=O)c1ccccc1C(=O)Nc1cccc(C(C)=O)c1 | {
"ESOL (logS)": -7.113749600000001,
"LogP": 2.935100000000001,
"Molecular Weight": 331.3930000000001,
"QED": 0.8542930378426203
} | C17H17NO4S | ['[16*]c1ccccc1S(=O)(=O)CC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(=O)(=O)CC', ['6', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCn1cnnc1C1CCCCN1S(=O)(=O)c1c(C)noc1C | {
"ESOL (logS)": -5.5882164,
"LogP": 1.8187400000000002,
"Molecular Weight": 339.42100000000005,
"QED": 0.8431286827958148
} | C14H21N5O3S | ['[8*]CC', '[9*]n1cnnc1[14*]', '[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[5*]N1CCCCC1[13*]', '[9*]n1cnnc1[14*]', ['13', '14']]] |
Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c(C)c1 | {
"ESOL (logS)": -5.585212800000001,
"LogP": 1.6470400000000003,
"Molecular Weight": 324.44800000000015,
"QED": 0.8971708260360237
} | C20H26N3O+ | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[5*]N1CC[NH+]([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CCC1CCCCN1C(=O)Cn1c(-c2ccccc2)nc(C)cc1=O | {
"ESOL (logS)": -6.536708400000001,
"LogP": 3.0098200000000013,
"Molecular Weight": 339.43900000000014,
"QED": 0.8602824135171527
} | C20H25N3O2 | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc(C)cc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc(C)cc1=O', ['8', '9']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[9*]n1c([14*])nc(C)cc1=O', '[16*]c1ccccc1', ['14', '16']]] |
CCCCCC(O)c1cccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)OC)c1 | {
"ESOL (logS)": -15.328223000000005,
"LogP": 5.876600000000005,
"Molecular Weight": 402.57500000000033,
"QED": 0.33062256111942256
} | C25H38O4 | ['[8*]C(O)CCCCC', '[16*]c1cccc([16*])c1', '[15*][C@H]1CCC(=O)[C@@H]1[15*]', '[1*]C(=O)CCCCCC[8*]', '[3*]OC'] | [['[1*]C(=O)CCCCCC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCCCC[8*]', '[15*][C@H]1CCC(=O)[C@@H]1[15*]', ['8', '15']], ['[8*]C(O)CCCCC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[15*][C@H]1CCC(=O)[C@@H]1[15*]', '[16*]c1cccc([16*])c1', ['15', '16']]] |
O=C(O)C1c2ccccc2Cc2ccccc21 | {
"ESOL (logS)": -3.6070048000000012,
"LogP": 2.8073000000000015,
"Molecular Weight": 224.259,
"QED": 0.8083040855326579
} | C15H12O2 | ['O=C(O)C1c2ccccc2Cc2ccccc21'] | [] |
CCN(CC(C)(C)O)C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.808609000000001,
"LogP": 2.5730000000000004,
"Molecular Weight": 255.745,
"QED": 0.8984401015698993
} | C13H18ClNO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)(C)O', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COc1cc(OC)cc(OCCC(=O)N2CCC(O)CC2)c1 | {
"ESOL (logS)": -6.7193244,
"LogP": 1.4560000000000002,
"Molecular Weight": 309.362,
"QED": 0.861350004041731
} | C16H23NO5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCC(O)CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']]] |
CCNC(=O)NC1CCC(OC(=O)c2cc(F)ccc2C)CC1 | {
"ESOL (logS)": -6.309124600000001,
"LogP": 2.921220000000001,
"Molecular Weight": 322.3800000000001,
"QED": 0.8376529807752223
} | C17H23FN2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1C', ['6', '... |
Cc1ccccc1-c1noc(=O)n1CCCNC(=O)C1CCCC1 | {
"ESOL (logS)": -7.506458600000001,
"LogP": 2.5082200000000006,
"Molecular Weight": 329.40000000000015,
"QED": 0.8261768962760834
} | C18H23N3O3 | ['[16*]c1ccccc1C', '[9*]n1c([14*])noc1=O', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]CCC[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccccc1C', ['14', '16']]] |
N#Cc1ccccc1-c1cccc(CO[C@H]2C[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)N3C2)c1 | {
"ESOL (logS)": -9.893423800000004,
"LogP": 5.658380000000005,
"Molecular Weight": 492.3620000000002,
"QED": 0.4312648437534321
} | C26H19Cl2N3O3 | ['[16*]c1ccccc1C#N', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[10*]N1C(=O)[C@@H]2C[C@H]([15*])CN2C1=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)[C@@H]2C[C@H]([15*])CN2C1=O', ['3', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)[C@@H]2C[C@H]([15*])CN2C1=O', '[16*]c1cc(Cl)cc(Cl)c1', ['10', '16']], ['[16*]c1ccccc1C#N', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 | {
"ESOL (logS)": -11.3758902,
"LogP": 4.714600000000002,
"Molecular Weight": 522.5310000000002,
"QED": 0.3088696212715065
} | C27H25F3N6O2 | ['[5*]N(C)C', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']], ['[1*]C([6*]... |
CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -15.828582400000002,
"LogP": 5.481400000000004,
"Molecular Weight": 619.2420000000002,
"QED": 0.1669891949745944
} | C26H31ClN8O2S3 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1'] | [['[4*]CCCC', '[5*]N[5*]', ['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(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCC[C@@H]1[13*]'... |
OC1Cc2ccccc2C1Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.253013600000001,
"LogP": 3.7756000000000025,
"Molecular Weight": 293.28799999999995,
"QED": 0.8829885345787959
} | C16H14F3NO | ['[5*]NC1c2ccccc2CC1O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]NC1c2ccccc2CC1O', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CNC(=O)C(=O)CCCCCCC(=O)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -10.013143,
"LogP": 2.8905000000000003,
"Molecular Weight": 347.44,
"QED": 0.5391474720758184
} | C17H21N3O3S | ['[5*]NC', '[1*]C(=O)CCCCCCC(=O)C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CCCCCCC(=O)C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CCCCCCC(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
CNS(=O)(=O)c1cc(C(=O)NCCNc2ncccn2)n(C)c1 | {
"ESOL (logS)": -6.1840496,
"LogP": -0.4348999999999996,
"Molecular Weight": 338.39300000000003,
"QED": 0.5894474959718209
} | C13H18N6O3S | ['[5*]NC', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', '[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*]NC', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['6', '14']]] |
CCc1ccsc1C(=O)Nc1ccccc1C(=O)NCCC(N)=O | {
"ESOL (logS)": -8.065468800000001,
"LogP": 2.1679999999999997,
"Molecular Weight": 345.42400000000015,
"QED": 0.7165337992003311
} | C17H19N3O3S | ['[8*]CC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1sccc1[16*]',... |
O=C(Nc1ccc2c(c1)OCCCO2)c1ccccn1 | {
"ESOL (logS)": -4.237761600000001,
"LogP": 2.4952000000000005,
"Molecular Weight": 270.28799999999995,
"QED": 0.9104111395376909
} | C15H14N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
Cc1cccc(OCC(O)CNC(=O)c2ccsc2)c1 | {
"ESOL (logS)": -7.093024999999999,
"LogP": 2.2262199999999996,
"Molecular Weight": 291.372,
"QED": 0.8577789533386003
} | C15H17NO3S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
C[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 | {
"ESOL (logS)": -8.801337600000004,
"LogP": 4.479900000000003,
"Molecular Weight": 446.6130000000003,
"QED": 0.6766638124408609
} | C24H34N2O4S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N(C)C', '[5*]N([5*])[5*]', '[14*]c1sc(C#CC(C)(C)C)cc1[16*]', '[6*]C(=O)O', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H](C)CC1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1sc(C#CC(C)(C)C)cc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[14*]c1sc(C#CC(C)(C)C)cc1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[15*][C... |
O=C(Nc1ccc2occc(=O)c2c1)c1ccccn1 | {
"ESOL (logS)": -4.178176199999999,
"LogP": 2.4403000000000006,
"Molecular Weight": 266.256,
"QED": 0.7728400658321758
} | C15H10N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2occc(=O)c2c1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2occc(=O)c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -14.524986400000003,
"LogP": 4.469120000000004,
"Molecular Weight": 556.6840000000003,
"QED": 0.2509035628022488
} | C32H32N2O5S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]... |
O=C(O)[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -3.961919,
"LogP": -0.8041000000000003,
"Molecular Weight": 256.21,
"QED": 0.4647947592632232
} | C11H12O7 | ['[8*]C[C@@](O)(C(=O)O)[C@@H](O)C(=O)O', '[16*]c1ccc(O)cc1'] | [['[8*]C[C@@](O)(C(=O)O)[C@@H](O)C(=O)O', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)nc1 | {
"ESOL (logS)": -5.5288243999999995,
"LogP": 2.0669399999999998,
"Molecular Weight": 283.331,
"QED": 0.9019839004318213
} | C16H17N3O2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Cc1ccn(S(=O)(=O)c2cc(C)c(C)cc2C)n1 | {
"ESOL (logS)": -4.1778514,
"LogP": 2.3537800000000004,
"Molecular Weight": 264.34999999999997,
"QED": 0.8363230264744448
} | C13H16N2O2S | ['Cc1ccn(S(=O)(=O)c2cc(C)c(C)cc2C)n1'] | [] |
Br.Oc1ccc2c(c1O)CC2C1=NCCN1 | {
"ESOL (logS)": -2.7156472,
"LogP": 1.3170999999999997,
"Molecular Weight": 285.141,
"QED": 0.6817658241571083
} | C11H13BrN2O2 | ['Br', 'Oc1ccc2c(c1O)CC2C1=NCCN1'] | [] |
C[C@H]1C(OCC(F)(F)F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC1[C@]42OO3 | {
"ESOL (logS)": -5.638710200000002,
"LogP": 3.7733000000000025,
"Molecular Weight": 366.37600000000015,
"QED": 0.6963949671524216
} | C17H25F3O5 | ['[13*]C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3', ['3', '13']]] |
CC1CC[NH+]([C@@H](C)CNC(=O)C(=O)Nc2cnn(-c3ncccn3)c2)CC1 | {
"ESOL (logS)": -4.889997600000003,
"LogP": -0.5796999999999974,
"Molecular Weight": 372.45300000000015,
"QED": 0.6091446029692089
} | C18H26N7O2+ | ['[5*][NH+]1CCC(C)CC1', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[14*]c1ncccn1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*][NH+]1CCC(C)CC1', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[9*]n1cc([16*])cn1', '[14*]c1ncccn1', ['9', '14']]] |
O=C(Nc1cccc(O)c1)c1cc2ccccc2c(=O)s1 | {
"ESOL (logS)": -4.795699000000001,
"LogP": 3.219400000000001,
"Molecular Weight": 297.335,
"QED": 0.7629427253207339
} | C16H11NO3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(O)c1', '[14*]c1cc2ccccc2c(=O)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)s1', ['6', '14']]] |
CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(C(F)(F)OP(=O)(O)O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | {
"ESOL (logS)": -12.395935800000004,
"LogP": 0.902900000000004,
"Molecular Weight": 790.8240000000001,
"QED": 0.15579113237201
} | C33H49F2N6O10PS | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC1=O', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(F)F', '[3*]OP(=O)(O)O', '[8*]CC(C)C'] | [['[3*]OP(=O)(O)O', '[4*]C([8*])(F)F', ['3', '4']], ['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[4*]CC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC1=O', ['8', '13']], ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])... |
Cc1nn(C)c(C)c1OC(=O)c1cncc(Br)c1 | {
"ESOL (logS)": -4.433529399999999,
"LogP": 2.41364,
"Molecular Weight": 310.15099999999995,
"QED": 0.7994171578343402
} | C12H12BrN3O2 | ['[16*]c1c(C)nn(C)c1C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1c(C)nn(C)c1C', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
O=C(COc1ccc(F)cc1Cl)N1CCCCC1 | {
"ESOL (logS)": -5.4210098,
"LogP": 2.870400000000001,
"Molecular Weight": 271.719,
"QED": 0.8460037637906708
} | C13H15ClFNO2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']]] |
Cc1cc(NC(=O)CNc2ccc(OC(F)F)c(Cl)c2)n(C)n1 | {
"ESOL (logS)": -7.8668134,
"LogP": 3.033920000000001,
"Molecular Weight": 344.749,
"QED": 0.8448715657350726
} | C14H15ClF2N4O2 | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
COCc1cc(Oc2ccc(Cl)cc2)nc(C)n1 | {
"ESOL (logS)": -6.304800000000001,
"LogP": 3.3771200000000023,
"Molecular Weight": 264.712,
"QED": 0.8491770627027347
} | C13H13ClN2O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])nc(C)n1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc(C)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])nc(C)n1', ['8', '14']]] |
Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] | {
"ESOL (logS)": -5.6246030000000005,
"LogP": 2.3638200000000005,
"Molecular Weight": 377.32200000000006,
"QED": 0.5619179268565133
} | C18H14F3N3O3 | ['[14*]c1c(C)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1c(C)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', ['8', '16']]] |
Cc1ccc2[nH]c(C(=O)N3CCC(C(N)=O)CC3)cc2c1 | {
"ESOL (logS)": -3.967857999999999,
"LogP": 1.8138199999999998,
"Molecular Weight": 285.347,
"QED": 0.8822733539865364
} | C16H19N3O2 | ['[14*]c1cc2cc(C)ccc2[nH]1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2[nH]1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCOc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O | {
"ESOL (logS)": -8.695793600000004,
"LogP": 4.993120000000005,
"Molecular Weight": 377.4400000000001,
"QED": 0.587717553203107
} | C23H23NO4 | ['[4*]CC', '[3*]O[3*]', '[7*]=C1Oc2c(ccc([16*])c2C)C1=O', '[7*]=Cc1cn([9*])c2ccc([16*])cc12', '[8*]CC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=C1Oc2c(ccc([16*])c2C)C1=O', ['3', '16']], ['[3*]OC', '[7*]=Cc1cn([9*])c2ccc([16*])cc12', ['3', '16']], ['[7*]=C1Oc2c(ccc([16*])c2C)C1=O', '[7*]=Cc1cn([9*])c2ccc([16*])cc12', ['7', '7']], ['[8*]CC', '[7*]=Cc1cn([9*])c2ccc([16*])cc12', ['8', '9']]] |
NS(=O)(=O)c1cc2c(cc1NS(=O)(=O)/C=C/c1ccc(Cl)cc1)CCC2 | {
"ESOL (logS)": -7.523985000000003,
"LogP": 2.888700000000002,
"Molecular Weight": 412.9200000000002,
"QED": 0.7867491302191995
} | C17H17ClN2O4S2 | ['[16*]c1cc2c(cc1S(N)(=O)=O)CCC2', '[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1ccc(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc2c(cc1S(N)(=O)=O)CCC2', ['5', '16']]] |
CCc1cn(-c2ccc(O)cc2C)c2c1cnc1c(OC)cccc12 | {
"ESOL (logS)": -6.792042200000002,
"LogP": 4.763720000000004,
"Molecular Weight": 332.403,
"QED": 0.5880259432020339
} | C21H20N2O2 | ['[8*]CC', '[9*]n1cc([16*])c2cnc3c([16*])cccc3c21', '[16*]c1ccc(O)cc1C', '[3*]OC'] | [['[3*]OC', '[9*]n1cc([16*])c2cnc3c([16*])cccc3c21', ['3', '16']], ['[8*]CC', '[9*]n1cc([16*])c2cnc3c([16*])cccc3c21', ['8', '16']], ['[9*]n1cc([16*])c2cnc3c([16*])cccc3c21', '[16*]c1ccc(O)cc1C', ['9', '16']]] |
CCO/N=C/Nc1cc(Cl)c(S(=O)(=O)CC)c(Cl)c1 | {
"ESOL (logS)": -7.9689264,
"LogP": 3.178700000000001,
"Molecular Weight": 325.217,
"QED": 0.49544678544983517
} | C11H14Cl2N2O3S | ['[4*]CC', '[3*]O/N=C/N[5*]', '[16*]c1cc(Cl)c(S(=O)(=O)CC)c(Cl)c1'] | [['[3*]O/N=C/N[5*]', '[4*]CC', ['3', '4']], ['[3*]O/N=C/N[5*]', '[16*]c1cc(Cl)c(S(=O)(=O)CC)c(Cl)c1', ['5', '16']]] |
CCN(C(=O)Cc1cc2ccccc2[nH]c1=O)C1CCCCC1 | {
"ESOL (logS)": -6.587594600000003,
"LogP": 3.251800000000002,
"Molecular Weight": 312.4130000000002,
"QED": 0.9419168213245831
} | C19H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
Cc1cc(C)n(-c2ncnc(Sc3ccccc3)c2N)n1 | {
"ESOL (logS)": -5.3396996,
"LogP": 3.0125400000000004,
"Molecular Weight": 297.38700000000006,
"QED": 0.7525190866774212
} | C15H15N5S | ['[9*]n1nc(C)cc1C', '[14*]c1ncnc([14*])c1N', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[9*]n1nc(C)cc1C', '[14*]c1ncnc([14*])c1N', ['9', '14']], ['[11*]S[11*]', '[14*]c1ncnc([14*])c1N', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1cc(CCNC(=O)CO)cc(OC)c1OC | {
"ESOL (logS)": -6.4565833999999995,
"LogP": 0.3633999999999996,
"Molecular Weight": 269.29699999999997,
"QED": 0.7472814436282065
} | C13H19NO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CO', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CO', '[5*]N[5*]', ['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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cc([16*])c([16*])c([16*]... |
CCn1nnc2cc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)ccc21 | {
"ESOL (logS)": -4.9051738,
"LogP": 2.0343999999999998,
"Molecular Weight": 337.3390000000001,
"QED": 0.761925980477311
} | C17H15N5O3 | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']]] |
Cc1ccnc(C(C)Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 | {
"ESOL (logS)": -7.1284984,
"LogP": 1.7554199999999995,
"Molecular Weight": 419.4490000000001,
"QED": 0.35019061756998854
} | C20H21N9O2 | ['[14*]c1cc(C)ccn1', '[4*]C([8*])C', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[7*]=C1NC(=O)NC1=O', ['7', '7']], ['[4*]C([8*])C', '[14*]c1cc(C)c... |
CN(CCc1ccccn1)C(=O)CNC(=O)N(C)CC1CCCC1 | {
"ESOL (logS)": -8.0230606,
"LogP": 1.9140999999999997,
"Molecular Weight": 332.44800000000015,
"QED": 0.8293994118088277
} | C18H28N4O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['... |
CN1CCN(C(=O)C2NCCc3ccccc32)CC1 | {
"ESOL (logS)": -2.3318506,
"LogP": 0.6474000000000002,
"Molecular Weight": 259.353,
"QED": 0.8040753974037925
} | C15H21N3O | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C1NCCc2ccccc21'] | [['[1*]C(=O)C1NCCc2ccccc21', '[5*]N1CCN(C)CC1', ['1', '5']]] |
Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1cccnc1 | {
"ESOL (logS)": -5.966122,
"LogP": 3.497620000000002,
"Molecular Weight": 317.197,
"QED": 0.9423860478110091
} | C12H10Cl2N2O2S | ['[12*]S(=O)(=O)c1cc(Cl)c(Cl)cc1C', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)c(Cl)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
O=C1CCCC2=C1C(c1cnccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2 | {
"ESOL (logS)": -6.123286200000003,
"LogP": 4.361100000000003,
"Molecular Weight": 427.3860000000001,
"QED": 0.6314294844231877
} | C21H16F3N5O2 | ['[5*]NC1=NC([13*])C2=C(CCCC2=O)N1', '[16*]c1ccncc1[16*]', '[8*]C(F)(F)F', '[14*]c1nc2ccccc2o1'] | [['[5*]NC1=NC([13*])C2=C(CCCC2=O)N1', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccncc1[16*]', ['8', '16']], ['[5*]NC1=NC([13*])C2=C(CCCC2=O)N1', '[16*]c1ccncc1[16*]', ['13', '16']]] |
CCOc1cccc(CNC(=O)c2cn3ccc(C)cc3n2)c1 | {
"ESOL (logS)": -7.000082400000001,
"LogP": 2.971420000000001,
"Molecular Weight": 309.369,
"QED": 0.7880892799958266
} | C18H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2ccc(C)cc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccc(C)cc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N(c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -11.622079400000004,
"LogP": 3.8612400000000022,
"Molecular Weight": 497.66100000000034,
"QED": 0.5137696477024214
} | C27H35N3O4S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[S+]([O-])CC([1*])=O', '[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[S+]([O-])CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[S+]([O-])CC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', [... |
O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-] | {
"ESOL (logS)": -10.906138800000003,
"LogP": 3.1986000000000017,
"Molecular Weight": 547.5840000000003,
"QED": 0.4058600017535377
} | C26H31BrN2O2S2 | ['[1*]C([1*])=O', '[3*]O[3*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', '[4*]CCC[8*]', '[14*]c1cccs1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[16*]c1ccccc1', '[Br-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', ['3', '15']], ['[4*]CCC[8*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']... |
Cc1nc(CNC(=O)CCc2ccc(Br)c(C)c2)no1 | {
"ESOL (logS)": -7.006573200000002,
"LogP": 2.697940000000001,
"Molecular Weight": 338.2050000000001,
"QED": 0.9101859196391808
} | C14H16BrN3O2 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(Br)c(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Br)c(C)c1', ['8', '16']]] |
COc1ccc(C(=O)NCC(C)(C)CO)c(N)c1 | {
"ESOL (logS)": -5.2885378,
"LogP": 1.0257,
"Molecular Weight": 252.31399999999996,
"QED": 0.6831692807276004
} | C13H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CC(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
CC(C)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(N)=O | {
"ESOL (logS)": -7.047751,
"LogP": 1.9079999999999997,
"Molecular Weight": 316.4050000000001,
"QED": 0.6541993944406385
} | C17H24N4O2 | ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1oc2ncnc(NCc3ccn(-c4ccc(F)cc4)n3)c2c1C | {
"ESOL (logS)": -6.808839800000002,
"LogP": 3.7765400000000025,
"Molecular Weight": 337.3580000000001,
"QED": 0.6136787425546559
} | C18H16FN5O | ['[14*]c1ncnc2oc(C)c(C)c12', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2oc(C)c(C)c12', ['5', '14']], ['[4*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
C[NH+](CCCNC(=O)C(F)(F)F)[C@H]1CCC[C@@H]1S(C)(=O)=O | {
"ESOL (logS)": -5.711857999999999,
"LogP": -0.4645999999999988,
"Molecular Weight": 331.38,
"QED": 0.6471860162989506
} | C12H22F3N2O3S+ | ['[5*][NH+]([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F', '[15*][C@H]1CCC[C@@H]1S(C)(=O)=O'] | [['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]([5*])C', '[15*][C@H]1CCC[C@@H]1S(C)(=O)=O', ['5', '15']]] |
CC(Cc1ccc(Cl)cc1)N(C)C(=O)c1ccccn1 | {
"ESOL (logS)": -6.6244896,
"LogP": 3.438200000000002,
"Molecular Weight": 288.778,
"QED": 0.863337459583117
} | C16H17ClN2O | ['[4*]C(C)C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)CNC(=O)N1CCN(C(=O)c2ccsc2)CC1 | {
"ESOL (logS)": -4.8065746,
"LogP": 1.8714999999999997,
"Molecular Weight": 295.4080000000001,
"QED": 0.9253253565670739
} | C14H21N3O2S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
COc1ccc(C(C)(C)CNC(=O)Nc2cnccc2C)cc1OC | {
"ESOL (logS)": -8.222355,
"LogP": 3.506520000000002,
"Molecular Weight": 343.42700000000013,
"QED": 0.8418016962606784
} | C19H25N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]CC([8*])(C)C', '[16*... |
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCCC(CCO)C1 | {
"ESOL (logS)": -6.415180800000002,
"LogP": 2.862840000000001,
"Molecular Weight": 345.4180000000002,
"QED": 0.9269147107144008
} | C19H24FN3O2 | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[8*]CCO', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1ccc2c(c1)-c1onc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c1CO2 | {
"ESOL (logS)": -6.088234200000004,
"LogP": 4.121660000000003,
"Molecular Weight": 403.48200000000026,
"QED": 0.6441824001998144
} | C24H25N3O3 | ['[14*]c1noc2c1COc1ccc(C)cc1-2', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc2c1COc1ccc(C)cc1-2', ['6', '14']]] |
CCc1nnnn1-c1ccccc1NC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -6.893421400000001,
"LogP": 2.810900000000001,
"Molecular Weight": 340.41200000000015,
"QED": 0.7717120463101046
} | C16H16N6OS | ['[8*]CC', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)cn1 | {
"ESOL (logS)": -7.206478400000002,
"LogP": 3.1506000000000016,
"Molecular Weight": 345.742,
"QED": 0.6561497581818322
} | C16H12ClN3O4 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC[C@H](C)[C@H](NC(=O)C1SC(C)(C)SC1C(=O)O)C(=O)O | {
"ESOL (logS)": -6.8648454,
"LogP": 1.6398000000000001,
"Molecular Weight": 335.44700000000006,
"QED": 0.6776311957616924
} | C13H21NO5S2 | ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1SC(C)(C)SC1[13*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1SC(C)(C)SC1[13*]', ['6', '13']], ['[6*]C(=O)O', '[13*]C1SC(C)(C)SC1[13*]', ['6', '13']]] |
CN(CCN(C)c1ccccc1)C(=O)Cc1ccc(F)cc1F | {
"ESOL (logS)": -8.0761984,
"LogP": 3.102100000000002,
"Molecular Weight": 318.367,
"QED": 0.8169628647651429
} | C18H20F2N2O | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
Cc1ccc(S(=O)(=O)CC(N)c2ccccn2)cc1 | {
"ESOL (logS)": -5.3575818,
"LogP": 1.8637200000000003,
"Molecular Weight": 276.361,
"QED": 0.9247858319658144
} | C14H16N2O2S | ['[8*]C(N)CS(=O)(=O)c1ccc(C)cc1', '[14*]c1ccccn1'] | [['[8*]C(N)CS(=O)(=O)c1ccc(C)cc1', '[14*]c1ccccn1', ['8', '14']]] |
O=C(NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 | {
"ESOL (logS)": -7.808805600000002,
"LogP": 2.8645000000000005,
"Molecular Weight": 471.9630000000002,
"QED": 0.6776670430407673
} | C19H19ClFN3O4S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CC[S+]([O-])CC1', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[S+]([O-])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', ['... |
CC1CCN(c2ccccc2NC(=O)c2cccnc2)CC1 | {
"ESOL (logS)": -5.876619200000002,
"LogP": 3.5702000000000025,
"Molecular Weight": 295.3860000000001,
"QED": 0.9412216563431554
} | C18H21N3O | ['[5*]N1CCC(C)CC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC(C)CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CC(C)CC(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1 | {
"ESOL (logS)": -6.319052000000001,
"LogP": 2.6811000000000007,
"Molecular Weight": 316.44500000000005,
"QED": 0.8567045030192576
} | C19H28N2O2 | ['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([8*])(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
COCCNC(=O)c1cnn(-c2ccccc2)n1 | {
"ESOL (logS)": -5.0762789999999995,
"LogP": 0.6434999999999993,
"Molecular Weight": 246.27,
"QED": 0.7861209112027112
} | C12H14N4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.