smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cccc(C[N+](C)(C)Cc2ccccc2)c1 | {
"ESOL (logS)": -7.250721800000002,
"LogP": 3.4718000000000027,
"Molecular Weight": 256.36899999999997,
"QED": 0.7442965423595004
} | C17H22NO+ | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*][N+]([5*])(C)C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C(=O)NC(c2ccc(Cl)cc2)C2CC2)cs1 | {
"ESOL (logS)": -6.949464200000001,
"LogP": 3.9860200000000026,
"Molecular Weight": 306.81800000000004,
"QED": 0.9278473106692307
} | C15H15ClN2OS | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCOCC1CCCN(C(=O)c2cccc(Br)c2)C1 | {
"ESOL (logS)": -6.793464800000001,
"LogP": 3.3378000000000023,
"Molecular Weight": 326.23400000000004,
"QED": 0.8492675606283747
} | C15H20BrNO2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1ccccc1OCCCC(=O)N(C(C)C)C1CCOCC1 | {
"ESOL (logS)": -9.051671600000002,
"LogP": 3.570020000000002,
"Molecular Weight": 319.44500000000016,
"QED": 0.7212529793723904
} | C19H29NO3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCOCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']]] |
Cc1nc(-c2cccc(C(=O)NCCC(=O)N3CCCC3)c2)n[nH]1 | {
"ESOL (logS)": -6.1329302,
"LogP": 1.5224199999999999,
"Molecular Weight": 327.38800000000003,
"QED": 0.8709457766287075
} | C17H21N5O2 | ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(CC(F)(F)F)NCC(=O)Nc1nccs1 | {
"ESOL (logS)": -4.7854643999999995,
"LogP": 1.1502,
"Molecular Weight": 267.232,
"QED": 0.85926871377763
} | C8H8F3N3O2S | ['[1*]C(=O)CC(F)(F)F', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CC(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
Cc1cnc(C[S+]([O-])C(c2ccccc2)c2ccccc2)s1 | {
"ESOL (logS)": -8.200925400000003,
"LogP": 4.4898200000000035,
"Molecular Weight": 327.47400000000005,
"QED": 0.6473325460336109
} | C18H17NOS2 | ['[14*]c1ncc(C)s1', '[8*]C[S+]([O-])C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C[S+]([O-])C([8*])[8*]', '[14*]c1ncc(C)s1', ['8', '14']], ['[8*]C[S+]([O-])C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[S+]([O-])C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -9.6028734,
"LogP": 3.9072000000000022,
"Molecular Weight": 395.377,
"QED": 0.7455175318278079
} | C20H20F3NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(C)C(=O)O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC(C)C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']],... |
Nc1ccc(Cl)c(C(=O)NCCS(N)(=O)=O)n1 | {
"ESOL (logS)": -3.5814352,
"LogP": -0.6644999999999999,
"Molecular Weight": 278.721,
"QED": 0.6730677385014063
} | C8H11ClN4O3S | ['[14*]c1nc(N)ccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS(N)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)ccc1Cl', ['6', '14']]] |
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -8.783742400000001,
"LogP": 3.285400000000002,
"Molecular Weight": 456.44200000000006,
"QED": 0.6738231917446028
} | C20H19F3N2O5S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[8*]C... |
CNc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 | {
"ESOL (logS)": -5.703600800000002,
"LogP": 4.547400000000004,
"Molecular Weight": 319.474,
"QED": 0.8524801546149541
} | C17H25N3OS | ['[5*]NC', '[14*]c1nnc([14*])s1', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1cc([16*])c(O)c([16*])c1', ['14', '16']]] |
O=c1c2c(F)c(F)c(F)c(F)c2on2c3c(nc12)CCCC3 | {
"ESOL (logS)": -3.323593400000002,
"LogP": 2.8759000000000015,
"Molecular Weight": 312.22200000000015,
"QED": 0.3642157250688713
} | C14H8F4N2O2 | ['O=c1c2c(F)c(F)c(F)c(F)c2on2c3c(nc12)CCCC3'] | [] |
CC(Cc1cccs1)NC(=O)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -8.973925600000001,
"LogP": 3.504800000000002,
"Molecular Weight": 345.4680000000002,
"QED": 0.8071056131728387
} | C18H23N3O2S | ['[4*]C(C)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4... |
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 | {
"ESOL (logS)": -9.140359200000002,
"LogP": 5.446000000000003,
"Molecular Weight": 424.41600000000017,
"QED": 0.29860483152938644
} | C24H16N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
O=c1c2cc(Cl)ccc2ncn1Cc1cccc(F)c1 | {
"ESOL (logS)": -4.951494800000001,
"LogP": 3.237300000000001,
"Molecular Weight": 288.709,
"QED": 0.725465476927363
} | C15H10ClFN2O | ['[9*]n1cnc2ccc(Cl)cc2c1=O', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[8*]C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Fc1ccc(OCc2nnc(SCCc3ccccn3)o2)cc1 | {
"ESOL (logS)": -8.894531400000002,
"LogP": 3.517500000000002,
"Molecular Weight": 331.372,
"QED": 0.6174344802728988
} | C16H14FN3O2S | ['[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
COc1cc([C@@H]2Oc3c(OC)cc(C(=O)O)cc3[C@H]2CO)ccc1O | {
"ESOL (logS)": -6.5531130000000015,
"LogP": 2.3172,
"Molecular Weight": 346.33500000000004,
"QED": 0.7627368075114247
} | C18H18O7 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*][C@@H]1Oc2c([16*])cc([16*])cc2[C@H]1CO', '[3*]OC', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[13*][C@@H]1Oc2c([16*])cc([16*])cc2[C@H]1CO', ['3', '16']], ['[6*]C(=O)O', '[13*][C@@H]1Oc2c([16*])cc([16*])cc2[C@H]1CO', ['6', '16']], ['[13*][C@@H]1Oc2c([16*])cc([16*])cc2[C@H]1CO', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C)c2n1 | {
"ESOL (logS)": -4.041512,
"LogP": 1.8907999999999998,
"Molecular Weight": 321.3400000000001,
"QED": 0.5634641259122036
} | C17H15N5O2 | ['[3*]OC', '[14*]c1ncc2nc([14*])c(=O)n(C)c2n1', '[16*]c1cn(C)c2ccccc12'] | [['[3*]OC', '[14*]c1ncc2nc([14*])c(=O)n(C)c2n1', ['3', '14']], ['[14*]c1ncc2nc([14*])c(=O)n(C)c2n1', '[16*]c1cn(C)c2ccccc12', ['14', '16']]] |
Cc1ccc(OCCN(C)C(=O)c2ccncc2F)cc1 | {
"ESOL (logS)": -6.818072000000001,
"LogP": 2.6801200000000005,
"Molecular Weight": 288.32200000000006,
"QED": 0.8492127825795385
} | C16H17FN2O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']]] |
COC(c1cncnc1)c1cc(C(=O)Nc2nc(C)cs2)c2ncccc2c1 | {
"ESOL (logS)": -7.8190538000000025,
"LogP": 3.777820000000002,
"Molecular Weight": 391.4560000000001,
"QED": 0.5568223645100675
} | C20H17N5O2S | ['[3*]OC', '[4*]C([8*])[8*]', '[16*]c1cncnc1', '[16*]c1cc([16*])c2ncccc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2ncccc2c1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1cncnc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cc([16*])c2ncccc2c1', ['8', '16']]] |
Cc1ccc(-c2csc(NC=C(C#N)C#N)n2)s1 | {
"ESOL (logS)": -5.5060970000000005,
"LogP": 3.5229800000000013,
"Molecular Weight": 272.358,
"QED": 0.8675129787648612
} | C12H8N4S2 | ['[14*]c1ccc(C)s1', '[14*]c1csc([14*])n1', '[5*]NC=C(C#N)C#N'] | [['[5*]NC=C(C#N)C#N', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1ccc(C)s1', '[14*]c1csc([14*])n1', ['14', '14']]] |
c1cncc(CSc2nnc(-c3ccncc3)o2)c1 | {
"ESOL (logS)": -5.855872400000001,
"LogP": 2.818900000000001,
"Molecular Weight": 270.31700000000006,
"QED": 0.679139009897755
} | C13H10N4OS | ['[16*]c1cccnc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
Oc1ccc([C@H]2Oc3c(Cc4c(O)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)c(O)cc(O)c3C[C@@H]2O)cc1O | {
"ESOL (logS)": -6.909560600000003,
"LogP": 2.9964000000000017,
"Molecular Weight": 592.5530000000003,
"QED": 0.15458953942869744
} | C31H28O12 | ['[16*]c1ccc(O)c(O)c1', '[13*][C@H]1Oc2c([16*])c(O)cc(O)c2C[C@@H]1O', '[8*]C[8*]', '[13*][C@H]1Oc2c([16*])c(O)cc(O)c2C[C@@H]1O', '[16*]c1ccc(O)c(O)c1'] | [['[8*]C[8*]', '[13*][C@H]1Oc2c([16*])c(O)cc(O)c2C[C@@H]1O', ['8', '16']], ['[8*]C[8*]', '[13*][C@H]1Oc2c([16*])c(O)cc(O)c2C[C@@H]1O', ['8', '16']], ['[13*][C@H]1Oc2c([16*])c(O)cc(O)c2C[C@@H]1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']], ['[13*][C@H]1Oc2c([16*])c(O)cc(O)c2C[C@@H]1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
COc1cc(C)c(C(=O)Nc2cccc(C)c2)cc1OC | {
"ESOL (logS)": -6.556078800000002,
"LogP": 3.572940000000002,
"Molecular Weight": 285.343,
"QED": 0.9337817770795832
} | C17H19NO3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']]] |
CC(C)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -7.964653000000001,
"LogP": 3.0968000000000018,
"Molecular Weight": 343.49500000000006,
"QED": 0.8764530420326245
} | C14H17NO3S3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]CC([8*])S(=O)(=O)c1cccs1', '[14*]c1cccs1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])S(=O)(=O)c1cccs1', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])S(=O)(=O)c1cccs1', '[14*]c1cccs1', ['8', '14']]] |
Cc1cc(S(=O)(=O)NCc2ncn(C)n2)c(C)s1 | {
"ESOL (logS)": -4.7258906000000005,
"LogP": 0.97194,
"Molecular Weight": 286.382,
"QED": 0.9083588035254414
} | C10H14N4O2S2 | ['[12*]S(=O)(=O)c1cc(C)sc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)sc1C', ['5', '12']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
COC(=O)Nc1ccc(NC(C)C(=O)Nc2c(C)nn(C)c2C)cc1 | {
"ESOL (logS)": -6.759732800000001,
"LogP": 2.6543400000000004,
"Molecular Weight": 345.4030000000001,
"QED": 0.7738911803234436
} | C17H23N5O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C... |
Cc1ncccc1C1NCCc2c1cc(F)c(F)c2F | {
"ESOL (logS)": -4.024042,
"LogP": 3.042420000000001,
"Molecular Weight": 278.27699999999993,
"QED": 0.8109970681288597
} | C15H13F3N2 | ['Cc1ncccc1C1NCCc2c1cc(F)c(F)c2F'] | [] |
COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O | {
"ESOL (logS)": -4.491202400000001,
"LogP": 2.621400000000001,
"Molecular Weight": 298.34200000000004,
"QED": 0.925755773982281
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*]C1N(C)C(=O)c2ccccc2N1C'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[13*]C1N(C)C(=O)c2ccccc2N1C', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1Cl | {
"ESOL (logS)": -5.335993800000001,
"LogP": 3.6845000000000008,
"Molecular Weight": 326.57400000000007,
"QED": 0.6740275948149383
} | C12H6Cl3N5 | ['[16*]c1ccc(Cl)c(Cl)c1', '[9*]n1nnc([14*])n1', '[16*]c1cccnc1Cl'] | [['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccnc1Cl', ['14', '16']]] |
CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br | {
"ESOL (logS)": -11.757502600000002,
"LogP": 3.0401000000000007,
"Molecular Weight": 547.4580000000003,
"QED": 0.22631212433258596
} | C23H31BrN8O3 | ['[1*]C(=O)C(C)(C)C(N)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C(C)(C)C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*]... |
COc1ccc2oc(C(=O)Nc3nc4ccc(F)cn4n3)c(C)c2c1 | {
"ESOL (logS)": -5.713816400000001,
"LogP": 3.1839200000000005,
"Molecular Weight": 340.3140000000001,
"QED": 0.619311243946049
} | C17H13FN4O3 | ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1C', ['6', '14']]] |
COc1ccc([C@H]2Nc3cc(Cl)ccc3-c3ccnn32)cc1OC | {
"ESOL (logS)": -6.424800600000002,
"LogP": 4.193100000000003,
"Molecular Weight": 341.79800000000006,
"QED": 0.7755390877456471
} | C18H16ClN3O2 | ['[3*]OC', '[16*]c1ccc([C@H]2Nc3cc(Cl)ccc3-c3ccnn32)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([C@H]2Nc3cc(Cl)ccc3-c3ccnn32)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([C@H]2Nc3cc(Cl)ccc3-c3ccnn32)cc1[16*]', ['3', '16']]] |
FC(F)n1ccnc1CN(c1ncc(Br)cn1)C1CC1 | {
"ESOL (logS)": -7.233621600000001,
"LogP": 2.9997000000000007,
"Molecular Weight": 344.16300000000007,
"QED": 0.8367017813228769
} | C12H12BrF2N5 | ['[8*]C(F)F', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[14*]c1ncc(Br)cn1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncc(Br)cn1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
C=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccccc2)[C@]3(C[C@H]5[C@@H]76)[C@@H]1OC(=O)c1ccccc1 | {
"ESOL (logS)": -9.183511400000004,
"LogP": 5.522600000000006,
"Molecular Weight": 521.6570000000003,
"QED": 0.3916601557687187
} | C34H35NO4 | ['[15*][C@H]1[C@@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]([15*])C2=C)[C@@H]17', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]([15*])C2=C)[C@@H]17', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1[C@@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]([15*])C2=C)[C... |
Cc1ccc(SCC(=O)NCc2cccc(Cl)c2)nc1 | {
"ESOL (logS)": -7.352981200000001,
"LogP": 3.451920000000001,
"Molecular Weight": 306.81800000000004,
"QED": 0.8603268122853603
} | C15H15ClN2OS | ['[14*]c1ccc(C)cn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc(C)cn1', ['11', '14']]] |
CCC(C(=O)OC)n1nc(C#N)cc1-c1ccncc1 | {
"ESOL (logS)": -5.3025648,
"LogP": 1.94088,
"Molecular Weight": 270.292,
"QED": 0.7929370052085035
} | C14H14N4O2 | ['[1*]C(=O)C([8*])CC', '[3*]OC', '[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C([8*])CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])CC', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CCC(NC(=O)NCC(C)(O)c1ccco1)c1cc(F)ccc1F | {
"ESOL (logS)": -8.007748800000002,
"LogP": 3.2158000000000015,
"Molecular Weight": 338.35400000000004,
"QED": 0.7569982458005231
} | C17H20F2N2O3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[14*]c1ccco1', '[16*]c1cc(F)ccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)O', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])CC', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
Cc1ccc(C(=O)NCCCOCC2CCCO2)c(=O)[nH]1 | {
"ESOL (logS)": -7.078232799999999,
"LogP": 0.9988199999999998,
"Molecular Weight": 294.35099999999994,
"QED": 0.7351934692220817
} | C15H22N2O4 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COc1c(NC(=O)C(C)c2ccsc2)c(C)nn1C | {
"ESOL (logS)": -5.7367796,
"LogP": 2.540820000000001,
"Molecular Weight": 279.365,
"QED": 0.9353827247983586
} | C13H17N3O2S | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[5*]N[5*]', '[14*]c1c([16*])c(C)nn1C', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
O=C(Nc1cccc(Br)c1)c1ccon1 | {
"ESOL (logS)": -4.406230400000001,
"LogP": 2.689400000000001,
"Molecular Weight": 267.082,
"QED": 0.9095648899067892
} | C10H7BrN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccon1', ['6', '14']]] |
O=C(O)C1CCCCC1C(=O)Nc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -4.952589799999999,
"LogP": 2.3923999999999994,
"Molecular Weight": 287.319,
"QED": 0.8073736576601906
} | C15H17N3O3 | ['[6*]C(=O)O', '[15*]C1CCCCC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[6*]C(=O)O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']]] |
COCC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -6.4595914,
"LogP": 1.1445999999999998,
"Molecular Weight": 309.757,
"QED": 0.8651777892485034
} | C13H16ClN5O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
C/C(=N\NC(=O)C1CCCCC1)c1ccc(C)cc1 | {
"ESOL (logS)": -5.615640600000001,
"LogP": 3.4155200000000026,
"Molecular Weight": 258.36499999999995,
"QED": 0.6548061133610946
} | C16H22N2O | ['[6*]C(=O)N/N=C(\\C)c1ccc(C)cc1', '[15*]C1CCCCC1'] | [['[6*]C(=O)N/N=C(\\C)c1ccc(C)cc1', '[15*]C1CCCCC1', ['6', '15']]] |
CCSc1ccc(CC(=O)Nc2nnc(C3=COCCO3)o2)cc1 | {
"ESOL (logS)": -7.611895200000001,
"LogP": 2.708000000000001,
"Molecular Weight": 347.39600000000013,
"QED": 0.8039968665463055
} | C16H17N3O4S | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc(C2=COCCO2)o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C2=COCCO2)o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1 | {
"ESOL (logS)": -12.896958000000001,
"LogP": 3.580000000000002,
"Molecular Weight": 525.0900000000001,
"QED": 0.3824663447224542
} | C26H41ClN4O5 | ['[5*]NC', '[4*]C[C@@H]([4*])C[8*]', '[15*]C1CCOCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC[C@@H]([15*])C1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]NC', ['4', '... |
Cn1c(=O)n2n(c1=O)C1(C(C)(C)C)C=CC2C2=C1C=C2C(C)(C)C | {
"ESOL (logS)": -3.1132266,
"LogP": 2.4970999999999997,
"Molecular Weight": 327.4280000000001,
"QED": 0.6875150605544033
} | C19H25N3O2 | ['[15*]C12C=CC(C3=C1C=C3C(C)(C)C)n1c(=O)n(C)c(=O)n12', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[15*]C12C=CC(C3=C1C=C3C(C)(C)C)n1c(=O)n(C)c(=O)n12', ['8', '15']]] |
CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -8.805224000000003,
"LogP": 2.8469200000000017,
"Molecular Weight": 374.4620000000001,
"QED": 0.7555487240148078
} | C19H22N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CCc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -14.928078200000005,
"LogP": 6.920800000000008,
"Molecular Weight": 600.6410000000002,
"QED": 0.1739702583518157
} | C34H31F3N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2ccccc2c1=O', '[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[4*]C[8*]... |
CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"ESOL (logS)": -9.137395600000001,
"LogP": 3.697600000000002,
"Molecular Weight": 471.5980000000003,
"QED": 0.5487098028721563
} | C25H30FN3O3S | ['[8*]CCC', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)c(=O)c2cc(F)c([16*])cc21', '[8*]CC', '[5*]N1CCN(C)CC1'] | [['[5*]N1CCN(C)CC1', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[8*]CCC', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)c(=O)c2cc(F)c([16*])cc21', ['8', '9']], ['[8*]CC', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)c(=O)c2cc(F)c([16*])cc21', ['8', '16']]] |
O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12 | {
"ESOL (logS)": -7.822000600000001,
"LogP": 3.908000000000002,
"Molecular Weight": 357.41300000000007,
"QED": 0.5066946181315334
} | C22H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1cn(CC(=O)N2CCC(O)(CO)CC2)c2ccccc12 | {
"ESOL (logS)": -5.1358918,
"LogP": 1.1896999999999998,
"Molecular Weight": 330.38399999999996,
"QED": 0.825124930435894
} | C18H22N2O4 | ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])(O)CC1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]CO', '[5*]N1CCC([15*])(O)CC1', ['8', '15']]] |
CC(CN(Cc1ccncc1)C1CC1)c1ccccc1 | {
"ESOL (logS)": -8.2249166,
"LogP": 3.849700000000003,
"Molecular Weight": 266.388,
"QED": 0.7892105717563291
} | C18H22N2 | ['[4*]CC([8*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[4*]CC([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CC([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cn1c(CC(C)(C)C)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21 | {
"ESOL (logS)": -8.980367000000005,
"LogP": 5.030900000000005,
"Molecular Weight": 419.50000000000017,
"QED": 0.45582261422900405
} | C25H26FN3O2 | ['[14*]c1nc2ccc([16*])cc2n1C', '[8*]CC(C)(C)C', '[9*]n1ccc([16*])cc1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc([16*])cc1=O', ['3', '16']], ['[8*]CC(C)(C)C', '[14*]c1nc2ccc([16*])cc2n1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1ccc([16*])cc1=O', '[14*]c1nc2ccc([16*])cc2n1C', ['9', '16']]] |
Cn1nccc1C(=O)Nc1c(Cl)cccc1Cl | {
"ESOL (logS)": -4.607633800000001,
"LogP": 2.9792000000000014,
"Molecular Weight": 270.119,
"QED": 0.9113806465285571
} | C11H9Cl2N3O | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']]] |
C1CCN2CCCC2=NC1 | {
"ESOL (logS)": -1.3678618,
"LogP": 1.2745000000000002,
"Molecular Weight": 138.214,
"QED": 0.4919902533462778
} | C8H14N2 | ['C1CCN2CCCC2=NC1'] | [] |
Nc1cc(CCC(=O)N2CCCCCC2)ccc1N1CCCC1 | {
"ESOL (logS)": -6.5105042000000015,
"LogP": 3.204200000000002,
"Molecular Weight": 315.4610000000001,
"QED": 0.868101644586927
} | C19H29N3O | ['[16*]c1ccc([16*])c(N)c1', '[1*]C(=O)CC[8*]', '[5*]N1CCCCCC1', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CCC(NC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.815832200000003,
"LogP": 3.7290000000000028,
"Molecular Weight": 311.38100000000014,
"QED": 0.9356740238085774
} | C19H21NO3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N... | {
"ESOL (logS)": -93.15173639999986,
"LogP": -9.39386000000012,
"Molecular Weight": 3399.010999999989,
"QED": 0.01108666656571564
} | C157H253N43O41 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([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*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5... |
Fc1cccc(Cc2noc(C[NH+]3CCCC[C@H]3CCc3cccc[nH+]3)n2)c1 | {
"ESOL (logS)": -8.5031886,
"LogP": 2.1837999999999997,
"Molecular Weight": 382.48300000000006,
"QED": 0.681491198082318
} | C22H27FN4O+2 | ['[16*]c1cccc(F)c1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*][NH+]1CCCC[C@H]1[13*]', '[8*]CC[8*]', '[14*]c1cccc[nH+]1'] | [['[4*]C[8*]', '[5*][NH+]1CCCC[C@H]1[13*]', ['4', '5']], ['[8*]CC[8*]', '[5*][NH+]1CCCC[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1cccc[nH+]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Fc1cccc(CN2CCC3(CCCN3c3ncccn3)CC2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.8416542000000025,
"LogP": 3.884000000000003,
"Molecular Weight": 440.4410000000001,
"QED": 0.7309104654369468
} | C21H24F4N4O2 | ['[16*]c1cccc(F)c1', '[4*]C[8*]', '[5*]N1CCC2(CCCN2[5*])CC1', '[14*]c1ncccn1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC2(CCCN2[5*])CC1', ['4', '5']], ['[5*]N1CCC2(CCCN2[5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1n[nH]c(C)c1SCC(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.4514126,
"LogP": 2.4350400000000008,
"Molecular Weight": 275.37699999999995,
"QED": 0.8240074041465955
} | C14H17N3OS | ['[16*]c1c(C)n[nH]c1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1c(C)n[nH]c1C', ['11', '16']]] |
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCNC[C@H]2F)cc1 | {
"ESOL (logS)": -7.0827282,
"LogP": 1.3815999999999997,
"Molecular Weight": 407.4710000000001,
"QED": 0.5780562552712553
} | C18H22FN5O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*][C@@H]1CCNC[C@H]1F'] | [['[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']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCNC[C@H]1F', ['5', '15']], ['[4*]C[8*]', ... |
COc1c(N)cc(-c2nn3cnnc3s2)cc1Cl | {
"ESOL (logS)": -3.8598236,
"LogP": 2.0969999999999995,
"Molecular Weight": 281.728,
"QED": 0.7278603686662736
} | C10H8ClN5OS | ['[3*]OC', '[16*]c1cc(N)c([16*])c(Cl)c1', '[14*]c1nn2cnnc2s1'] | [['[3*]OC', '[16*]c1cc(N)c([16*])c(Cl)c1', ['3', '16']], ['[14*]c1nn2cnnc2s1', '[16*]c1cc(N)c([16*])c(Cl)c1', ['14', '16']]] |
Oc1ccc(-c2[o+]c3c(O)c(O)cc(O)c3cc2O)cc1O.[Cl-] | {
"ESOL (logS)": -1.6475888000000003,
"LogP": -0.3814999999999999,
"Molecular Weight": 338.69900000000007,
"QED": 0.20230095461250205
} | C15H11ClO7 | ['[16*]c1ccc(O)c(O)c1', '[14*]c1[o+]c2c(O)c(O)cc(O)c2cc1O', '[Cl-]'] | [['[14*]c1[o+]c2c(O)c(O)cc(O)c2cc1O', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
Cc1ccccc1-c1nsc(C(=O)Nc2ccccn2)c1N | {
"ESOL (logS)": -5.631621000000001,
"LogP": 3.348020000000001,
"Molecular Weight": 310.38200000000006,
"QED": 0.777089645154978
} | C16H14N4OS | ['[16*]c1ccccc1C', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[14*]c1nsc([14*])c1N', '[16*]c1ccccc1C', ['14', '16']]] |
CCNC(=O)CN1CCN(C(=O)Nc2ccccc2C)CC1 | {
"ESOL (logS)": -5.1640334,
"LogP": 1.2806199999999994,
"Molecular Weight": 304.3940000000001,
"QED": 0.880560076857586
} | C16H24N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
CCC(NC(=O)c1ccc(COC)o1)c1cccc(Cl)c1 | {
"ESOL (logS)": -8.4193324,
"LogP": 3.9605000000000024,
"Molecular Weight": 307.77699999999993,
"QED": 0.8785069043163277
} | C16H18ClNO3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]OC', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C([8*])CC', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1c(O)ccc2c1C(c1cc[nH]c(=O)c1)NCC2 | {
"ESOL (logS)": -3.3805308,
"LogP": 1.3241999999999996,
"Molecular Weight": 272.3040000000001,
"QED": 0.7706491505978548
} | C15H16N2O3 | ['[3*]OC', '[16*]c1c(O)ccc2c1C(c1cc[nH]c(=O)c1)NCC2'] | [['[3*]OC', '[16*]c1c(O)ccc2c1C(c1cc[nH]c(=O)c1)NCC2', ['3', '16']]] |
CC1COCCN1C(=O)NC1CCSc2ccccc21 | {
"ESOL (logS)": -3.8007988000000017,
"LogP": 2.6538000000000013,
"Molecular Weight": 292.40400000000005,
"QED": 0.8649740589201352
} | C15H20N2O2S | ['[5*]N1CCOCC1C', '[1*]C([1*])=O', '[5*]NC1CCSc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']]] |
Cc1ccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | {
"ESOL (logS)": -7.369657000000006,
"LogP": 6.617540000000006,
"Molecular Weight": 454.6140000000003,
"QED": 0.42029197305499844
} | C30H34N2O2 | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)C2c3[nH]c4ccc(C)cc4c3C3CCC([15*])CC3C2C1=O', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[10*]N1C(=O)C2c3[nH]c4ccc(C)cc4c3C3CCC([15*])CC3C2C1=O', ['8', '15']], ['[10*]N1C(=O)C2c3[nH]c4ccc(C)cc4c3C3CCC([15*])CC3C2C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COc1cc(OC)cc(-c2nc(-c3ccc4nnc(C)n4c3)no2)c1 | {
"ESOL (logS)": -6.1098114,
"LogP": 2.7719200000000006,
"Molecular Weight": 337.33900000000006,
"QED": 0.5655758536001758
} | C17H15N5O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[14*]c1noc([14*])n1', '[16*]c1ccc2nnc(C)n2c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc2nnc(C)n2c1', ['14', '16']]] |
S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1 | {
"ESOL (logS)": -9.155076200000002,
"LogP": 5.5134000000000025,
"Molecular Weight": 419.9410000000001,
"QED": 0.370423954754911
} | C22H18ClN5S | ['[5*]NC(=S)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]NC(=S)N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1-c1cn(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)nn1 | {
"ESOL (logS)": -9.770578200000003,
"LogP": 5.324000000000004,
"Molecular Weight": 408.46100000000007,
"QED": 0.3801905817491841
} | C25H20N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccc... |
Cc1ncc(CNC(=O)N(C)CCOc2cccc(Cl)c2)s1 | {
"ESOL (logS)": -8.1520092,
"LogP": 3.3253200000000023,
"Molecular Weight": 339.84799999999996,
"QED": 0.8779098884133112
} | C15H18ClN3O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | {
"ESOL (logS)": -9.515482800000003,
"LogP": 2.5385799999999996,
"Molecular Weight": 443.57700000000034,
"QED": 0.552026554062648
} | C21H29N7O2S | ['[12*]S(=O)(=O)CC(C)C', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nc2cnc3[nH]ccc3c21', '[5*]N1CCC([15*])CC1', '[4*]CCC#N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC(C)C', ['5', '12']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cnc3[nH]ccc3c21', ['8', '14']], ['[9*]n1c([14*])nc2cnc3[nH]ccc3c21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Cc1cc[nH+]c(N2CC[NH2+]CC2)c1 | {
"ESOL (logS)": -1.0507430000000002,
"LogP": -0.8074799999999989,
"Molecular Weight": 179.26699999999997,
"QED": 0.6010667063136076
} | C10H17N3+2 | ['[14*]c1cc(C)cc[nH+]1', '[5*]N1CC[NH2+]CC1'] | [['[5*]N1CC[NH2+]CC1', '[14*]c1cc(C)cc[nH+]1', ['5', '14']]] |
CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -10.845569000000003,
"LogP": 4.581500000000003,
"Molecular Weight": 450.52000000000015,
"QED": 0.40495165042778325
} | C23H22N4O4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']],... |
CN(C)c1ccc(C=C2C(=O)Nc3ccc([125I])cc32)cc1 | {
"ESOL (logS)": -5.954429707240001,
"LogP": 3.8499000000000025,
"Molecular Weight": 388.22463020000004,
"QED": 0.6263750160715728
} | C17H15IN2O | ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2ccc([125I])cc21'] | [['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2ccc([125I])cc21', ['7', '7']]] |
COc1ccc(-c2oc3ccccc3c(=O)c2OCCCN2CCCC2)cc1OC | {
"ESOL (logS)": -10.638185400000005,
"LogP": 4.341900000000004,
"Molecular Weight": 409.4820000000003,
"QED": 0.5159248142626846
} | C24H27NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2ccccc2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccc([16*])c([16*])c1... |
Cn1c(=O)oc2cc(NC(=O)c3cnc(-c4ccccc4)nc3)ccc21 | {
"ESOL (logS)": -5.5350492000000004,
"LogP": 2.8408000000000007,
"Molecular Weight": 346.34600000000006,
"QED": 0.6159339081604033
} | C19H14N4O3 | ['[16*]c1ccc2c(c1)oc(=O)n2C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(Cl)nc(Cl)c1 | {
"ESOL (logS)": -7.694721600000001,
"LogP": 3.6426200000000017,
"Molecular Weight": 353.20500000000004,
"QED": 0.8046432247582131
} | C16H14Cl2N2O3 | ['[16*]c1ccccc1C', '[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)nc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)nc(Cl)c1', ['6', '16']], ['[4*][C@H]([8*])CC(=O)O', '[16*]c1ccccc1C', ['8', '16']]] |
CCC(C)Sc1nnc(NC(=O)C2CC2)s1 | {
"ESOL (logS)": -6.489416800000001,
"LogP": 2.7772000000000006,
"Molecular Weight": 257.38399999999996,
"QED": 0.6507186344627895
} | C10H15N3OS2 | ['[4*]C(C)CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(c1cnc2ccccc2n1)N1CCCC1c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.313560000000001,
"LogP": 3.4834000000000014,
"Molecular Weight": 343.39,
"QED": 0.6045020281126464
} | C20H17N5O | ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1', ['13', '14']]] |
COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cn1 | {
"ESOL (logS)": -6.005091200000001,
"LogP": 3.804120000000002,
"Molecular Weight": 292.338,
"QED": 0.798423404784781
} | C18H16N2O2 | ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(C)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', ['6', '16']]] |
COc1cccc(NC(=O)C2(C)CC2(Cl)Cl)c1 | {
"ESOL (logS)": -5.588799400000001,
"LogP": 3.217600000000002,
"Molecular Weight": 274.14699999999993,
"QED": 0.8593045821853591
} | C12H13Cl2NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']]] |
CCC[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](Cc1nc(C2=N[C@@](C)(C3=N[C@@](C)(C(=O)N[C@@H]([C@@H](C)CC)[C@@H](O)[C@@H](C)C(=O)O)CS3)CS2)cs1)OC | {
"ESOL (logS)": -20.471662200000004,
"LogP": 4.899400000000004,
"Molecular Weight": 743.0710000000001,
"QED": 0.13127002829404882
} | C35H58N4O7S3 | ['[4*][C@@H](C[8*])[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)CCC', '[13*][C@@]1(C)CSC([C@@]2(C)CSC(c3csc([14*])n3)=N2)=N1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([C@@H](O)[C@@H](C)C(=O)O)[C@@H](C)CC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*][C@@H](C[8*])[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)CCC', ['3', '4']], ['[4*][C@H]([C@@H](O)[C@@H](C)C(=O)O)[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@]1(C)CSC([C@@]2(C)CSC(c3csc([14*])n3)=N2)=N1', ['6', '13']], ['[4*][C@@H](C[8*])... |
CCc1cc(C(=O)N2CCN(C)CC2)nc2cc(-c3ccco3)nn12 | {
"ESOL (logS)": -4.9900328,
"LogP": 1.9392999999999996,
"Molecular Weight": 339.399,
"QED": 0.7294485269569588
} | C18H21N5O2 | ['[8*]CC', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[14*]c1ccco1', ['14', '14']]] |
COC(=O)[C@H]1CCCCC1NNC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.475837100000003,
"LogP": 4.497570000000001,
"Molecular Weight": 592.6400000000003,
"QED": 0.11169321871084935
} | C28H31F3N4O5S | ['[3*]OC', '[1*]C([6*])=O', '[8*]CC([8*])C(=O)NNC1CCCC[C@@H]1[15*]', '[16*]c1ccccc1', '[16*]c1csc2ccc(C(=N)N)cc12', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[8*]CC([8*])C(=O)NNC1CCCC[C@@H]1[15*]', ['6', '15']], ['[8*]CC([8*])C(=O)NNC1CCCC[C@@H]1[15*]', '[16*]c1csc2ccc(C(=N)N)cc12', ['8', '16']], ['[8*]CC([8*])C(=O)NNC1CCCC[C@@H]1[15*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(F)ccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 | {
"ESOL (logS)": -5.847940200000001,
"LogP": 0.9353999999999998,
"Molecular Weight": 362.36100000000016,
"QED": 0.8216490369139582
} | C17H19FN4O4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)[nH]c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']]] |
Cc1ccccc1[C@H]1N[C@@H](c2ccccc2C)CC(=O)[C@@H]1c1ccccc1 | {
"ESOL (logS)": -7.488167400000004,
"LogP": 5.432040000000004,
"Molecular Weight": 355.48100000000005,
"QED": 0.6783979429808114
} | C25H25NO | ['[16*]c1ccccc1C', '[13*][C@H]1CC(=O)[C@H]([15*])[C@@H]([13*])N1', '[16*]c1ccccc1C', '[16*]c1ccccc1'] | [['[13*][C@H]1CC(=O)[C@H]([15*])[C@@H]([13*])N1', '[16*]c1ccccc1C', ['13', '16']], ['[13*][C@H]1CC(=O)[C@H]([15*])[C@@H]([13*])N1', '[16*]c1ccccc1C', ['13', '16']], ['[13*][C@H]1CC(=O)[C@H]([15*])[C@@H]([13*])N1', '[16*]c1ccccc1', ['15', '16']]] |
CCCCCc1ccc(C(=O)Nc2cccc3c2OC(c2nnn[nH]2)CO3)cc1 | {
"ESOL (logS)": -9.260607400000001,
"LogP": 3.6972000000000014,
"Molecular Weight": 393.44700000000006,
"QED": 0.5936244270680151
} | C21H23N5O3 | ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[13*]C1COc2cccc([16*])c2O1', '[14*]c1nnn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1COc2cccc([16*])c2O1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[13*]C1COc2cccc([16*])c2O1', '[14*]c1nnn[nH]1', ['13', '14']]] |
COc1cc(NC(C)CCCNC(=O)NNC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc2c1 | {
"ESOL (logS)": -13.244306600000002,
"LogP": 5.905400000000004,
"Molecular Weight": 583.533,
"QED": 0.10865624658946721
} | C27H27F6N5O3 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', '[5*]N[5*]', '[4*]CCCC([4*])C', '[5*]N[5*]', '[1*]C(=O)NNC(=O)C=[7*]', '[7*]=Cc1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)NNC(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', ['3', '16']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1', ['5', '16']], ['[1*]C(=O)NNC(=O)C=[7*]', '[7*]=Cc1cc([16*])cc([16*])c1', ['... |
CN1CCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)CC1 | {
"ESOL (logS)": -4.1482212,
"LogP": 1.6736999999999997,
"Molecular Weight": 339.3210000000001,
"QED": 0.835294794670523
} | C15H16F3N5O | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1nc(COc2ccc(NC(=O)C3CCCC3)cc2)no1 | {
"ESOL (logS)": -6.956348800000001,
"LogP": 3.085720000000001,
"Molecular Weight": 301.34599999999995,
"QED": 0.9179075497618617
} | C16H19N3O3 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@@H]3O[C@@H]3CCN12 | {
"ESOL (logS)": -4.2484852,
"LogP": 1.2346999999999997,
"Molecular Weight": 291.3910000000001,
"QED": 0.6065543562895844
} | C17H25NO3 | ['[7*]=CC(=[7*])C', '[7*]=CC1CC1', '[7*]=C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@@H]3O[C@@H]3CCN12'] | [['[7*]=CC(=[7*])C', '[7*]=C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@@H]3O[C@@H]3CCN12', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC1CC1', ['7', '7']]] |
CCOC(=O)c1cnc(Nc2ccccc2)[nH]c1=O | {
"ESOL (logS)": -5.010269,
"LogP": 1.6902,
"Molecular Weight": 259.26500000000004,
"QED": 0.8161299548289394
} | C13H13N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc([16*])c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', ['6', '16']]] |
CCN(C(=O)Cn1c(-c2ncccn2)noc1=O)C1CC1 | {
"ESOL (logS)": -5.063275000000001,
"LogP": 0.3042,
"Molecular Weight": 289.2950000000001,
"QED": 0.7856602736446637
} | C13H15N5O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', '[14*]c1ncccn1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[14*]c1ncccn1', ['14', '14']]] |
CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](OC(=O)/C=C/c4ccccc4)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 | {
"ESOL (logS)": -10.075719800000002,
"LogP": 3.730400000000002,
"Molecular Weight": 704.7690000000001,
"QED": 0.19361994324201073
} | C39H44O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1OC[C@@]23[C@H]4C(=O)[C@H]([15*])[C@@]5(C)[C@H]([15*])C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H]([15*])C[C@@H]3O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccoc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1OC[C@@]23[C@H]4C(=O)[C@H]([15*])[C@@]5(C)[C@H]([15*])C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H]([15*])C[C@@H]3O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC[... |
Cc1c2ccccc2nc2c1c1cc(N)ccc1n2CCN(C)C.Cl.Cl.Cl | {
"ESOL (logS)": -7.570405000000004,
"LogP": 5.060320000000005,
"Molecular Weight": 427.8070000000001,
"QED": 0.46480015866190455
} | C20H25Cl3N4 | ['[9*]n1c2ccc(N)cc2c2c(C)c3ccccc3nc21', '[4*]CC[8*]', '[5*]N(C)C', 'Cl', 'Cl', 'Cl'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2ccc(N)cc2c2c(C)c3ccccc3nc21', ['8', '9']]] |
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