smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(O)C(F)(F)F.c1cn2c(NC3CCCCC3)c(-c3ccc(SC4CCCCC4)cc3)nc2cn1 | {
"ESOL (logS)": -10.775220200000007,
"LogP": 7.199000000000006,
"Molecular Weight": 520.6210000000003,
"QED": 0.37039935166127474
} | C26H31F3N4O2S | ['O=C(O)C(F)(F)F', '[14*]c1nc2cnccn2c1[14*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1nc2cnccn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1nc2cnccn2c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc(CNc2ccc(F)c(C(F)(F)F)c2)no1 | {
"ESOL (logS)": -5.419523600000001,
"LogP": 3.1480200000000016,
"Molecular Weight": 275.2049999999999,
"QED": 0.8741476829246175
} | C11H9F4N3O | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
N#CC(CC(=O)N1CCc2ccccc21)c1cccc(F)c1 | {
"ESOL (logS)": -5.902576200000002,
"LogP": 3.4122800000000026,
"Molecular Weight": 294.32900000000006,
"QED": 0.8703771794540361
} | C18H15FN2O | ['[1*]C(=O)CC([8*])C#N', '[5*]N1CCc2ccccc21', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC1OC2(CCN(CCc3c[nH]c4ccccc34)CC2)CNC1=O | {
"ESOL (logS)": -5.0703906000000005,
"LogP": 2.0799,
"Molecular Weight": 327.42800000000017,
"QED": 0.9073851044783233
} | C19H25N3O2 | ['[5*]N1CCC2(CC1)CNC(=O)C(C)O2', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC[8*]', '[5*]N1CCC2(CC1)CNC(=O)C(C)O2', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1c(C)c2c(c(C)c1O)CCC(C)(C)O2 | {
"ESOL (logS)": -3.1632022000000015,
"LogP": 3.4210600000000024,
"Molecular Weight": 220.31199999999995,
"QED": 0.7255781870655406
} | C14H20O2 | ['Cc1c(C)c2c(c(C)c1O)CCC(C)(C)O2'] | [] |
Cc1nc2cc(NC(=O)C(Cc3ccccc3)NC(N)=O)ccc2o1 | {
"ESOL (logS)": -6.659097000000001,
"LogP": 2.3543200000000004,
"Molecular Weight": 338.3670000000001,
"QED": 0.6629411820213558
} | C18H18N4O3 | ['[16*]c1ccc2oc(C)nc2c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C | {
"ESOL (logS)": -10.786008200000001,
"LogP": 3.786400000000002,
"Molecular Weight": 532.3510000000001,
"QED": 0.26922777188869657
} | C22H22BrN5O6 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', '[14*]c1ccc([14*])o1', '[16*]c1ccc([N+](=O)[O-])cc1Br', '[8*]CC(C)C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', ['8', '9']], ['[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', '[14*]c1ccc([14*])o1', ['14', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc([N+](=O)[O-])cc1Br', ... |
C=CCNC(=O)c1ccsc1NC(=O)c1ccc(CC)cc1 | {
"ESOL (logS)": -8.090860000000001,
"LogP": 3.478600000000002,
"Molecular Weight": 314.4100000000001,
"QED": 0.8020503309491506
} | C17H18N2O2S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1',... |
N#C/C(=C\c1ccco1)c1nc(-c2ccc3c(c2)NC(=O)CO3)cs1 | {
"ESOL (logS)": -6.156953600000002,
"LogP": 3.798180000000002,
"Molecular Weight": 349.3710000000001,
"QED": 0.7267204317190482
} | C18H11N3O3S | ['[7*]=C(C#N)c1nc([14*])cs1', '[7*]=Cc1ccco1', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[7*]=C(C#N)c1nc([14*])cs1', '[7*]=Cc1ccco1', ['7', '7']], ['[7*]=C(C#N)c1nc([14*])cs1', '[16*]c1ccc2c(c1)NC(=O)CO2', ['14', '16']]] |
NC(CNCP(=O)(O)O)C(=O)O | {
"ESOL (logS)": -2.9918660000000004,
"LogP": -1.8768999999999996,
"Molecular Weight": 198.115,
"QED": 0.32636600350173367
} | C4H11N2O5P | ['[4*]CC(N)C(=O)O', '[5*]NCP(=O)(O)O'] | [['[4*]CC(N)C(=O)O', '[5*]NCP(=O)(O)O', ['4', '5']]] |
CC(C)(O/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1)C(=O)O | {
"ESOL (logS)": -6.102598800000003,
"LogP": -1.2709199999999978,
"Molecular Weight": 463.4320000000002,
"QED": 0.2762868805886343
} | C17H17N7O7S | ['[4*]C(C)(C)C(=O)O', '[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[5*]N[5*]', '[15*][C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O'] | [['[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[5*]N[5*]', '[15*][C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O', ['5', '15']]] |
COc1cc(F)c(CN2CCCCCC2=O)cc1OC | {
"ESOL (logS)": -6.075892400000001,
"LogP": 2.7455000000000007,
"Molecular Weight": 281.327,
"QED": 0.8515131207121189
} | C15H20FNO3 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[8*]C[8*]', '[10*]N1CCCCCC1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['8', '16']]] |
COc1ccc(SCc2ccc(C(N)=O)cc2)cc1 | {
"ESOL (logS)": -6.915245400000002,
"LogP": 3.086400000000001,
"Molecular Weight": 273.357,
"QED": 0.851676158361964
} | C15H15NO2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(O)C1(n2ccnc2)CCN(Cc2cc3ccccc3o2)CC1 | {
"ESOL (logS)": -6.1255576000000005,
"LogP": 2.7052000000000005,
"Molecular Weight": 325.3680000000001,
"QED": 0.7983720188233199
} | C18H19N3O3 | ['[6*]C(=O)O', '[5*]N1CCC([15*])([15*])CC1', '[9*]n1ccnc1', '[4*]C[8*]', '[14*]c1cc2ccccc2o1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[9*]n1ccnc1', '[5*]N1CCC([15*])([15*])CC1', ['9', '15']]] |
COc1ccc(S(=O)(=O)N2CCc3cccc(-c4cccc(F)c4)c32)cc1 | {
"ESOL (logS)": -7.658553800000002,
"LogP": 4.2527000000000035,
"Molecular Weight": 383.4440000000001,
"QED": 0.6765627763608987
} | C21H18FNO3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCc2cccc([16*])c21', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCc2cccc([16*])c21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCc2cccc([16*])c21', '[16*]c1cccc(F)c1', ['16', '16']]] |
COCCNCC(=O)c1cc(Br)ccc1OC | {
"ESOL (logS)": -7.7455736,
"LogP": 1.8763999999999998,
"Molecular Weight": 302.16800000000006,
"QED": 0.6169463439147337
} | C12H16BrNO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']]] |
COc1cc2nc(N3CCN(CC(O)Cn4ccnc4[N+](=O)[O-])CC3)nc(N)c2cc1OC | {
"ESOL (logS)": -8.004279800000003,
"LogP": 0.517,
"Molecular Weight": 458.4790000000003,
"QED": 0.35784754214684755
} | C20H26N8O5 | ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[8*]', '[9*]n1ccnc1[N+](=O)[O-]', '[3*]OC'] | [['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[4*]CC(O)C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[4*]CC(O)C[8*]', '[9*]n1ccnc1[N+](=O)[O-]', ['8', '9']]] |
CCS[C@@H](C(=O)NCc1nc(-c2ccco2)n[nH]1)C(C)C | {
"ESOL (logS)": -8.0190414,
"LogP": 2.4586000000000006,
"Molecular Weight": 308.40700000000004,
"QED": 0.8205865803531707
} | C14H20N4O2S | ['[4*]CC', '[11*]S[11*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1'] | [['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1cccc(F)c1 | {
"ESOL (logS)": -8.231959200000002,
"LogP": 4.360100000000003,
"Molecular Weight": 496.9510000000002,
"QED": 0.41518143812796515
} | C24H18ClFN4O3S | ['[1*]C(=O)NN1C(=O)C(Cl)C1[13*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)NN1C(=O)C(Cl)C1[13*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
O=C(CCn1ccccc1=O)NCCNc1nc2ccccc2s1 | {
"ESOL (logS)": -7.923160799999999,
"LogP": 2.076399999999999,
"Molecular Weight": 342.424,
"QED": 0.6446984974498263
} | C17H18N4O2S | ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
COc1ccc2c3cc[n+](CCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1 | {
"ESOL (logS)": -17.287061600000005,
"LogP": 8.688440000000005,
"Molecular Weight": 660.8620000000001,
"QED": 0.10285126534718848
} | C44H44N4O2+2 | ['[3*]OC', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCCC[n+]3ccc4c5ccc([16*])cc5n([9*])c4c3C)c(C)c21', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCCC[n+]3ccc4c5ccc([16*])cc5n([9*])c4c3C)c(C)c21', ['3', '16']], ['[3*]OC', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCCC[n+]3ccc4c5ccc([16*])cc5n([9*])c4c3C)c(C)c21', ['3', '16']], ['[8*]C[8*]', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCCC[n+]3ccc4c5ccc([16*])cc5n([9*])c4c3C)c(C)c21', ['8', '9'... |
CC(=O)c1ccccc1OCCSc1n[nH]c(=O)n1C1CC1 | {
"ESOL (logS)": -7.974593200000001,
"LogP": 2.2800000000000002,
"Molecular Weight": 319.3860000000001,
"QED": 0.4811610096490651
} | C15H17N3O3S | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
CNS(=O)(=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cn1 | {
"ESOL (logS)": -5.8258364,
"LogP": 0.8728999999999993,
"Molecular Weight": 386.4370000000001,
"QED": 0.6677442064986755
} | C17H18N6O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cn1', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cn1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])cn1', ['14', '16']]] |
CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCCCCCOCc7cn(C[C@H]8O[C@@H](O[C@@H]9[C@@H](O)[C@H](N)C[C@H](N)[C@H]9O[C@H]9O[C@H](CN)[C@@H](O)[C@H](O)[C@H]9N)[C@H](O)[C@@H]8O[C@H]8OC(CN)[C@@H](O)[C@H](O)[C@H]8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1 | {
"ESOL (logS)": -22.115284199999998,
"LogP": -1.8213000000000128,
"Molecular Weight": 1230.4360000000008,
"QED": 0.02806428630258919
} | C59H87N15O14 | ['[5*]N1CCN(C)CC1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCCCCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@H](N)C[C@@H](N)[C@@H]1O', '[... | [['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[13*]C1O[C@H]... |
CN(Cc1ccc(F)c(F)c1)C(=O)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.369565600000001,
"LogP": 2.640500000000001,
"Molecular Weight": 339.36300000000006,
"QED": 0.8604221240889568
} | C16H15F2NO3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COc1ccc(NC(=O)N(C)CCOc2ccccc2OC)cc1C | {
"ESOL (logS)": -9.064947800000002,
"LogP": 3.5549200000000027,
"Molecular Weight": 344.41100000000006,
"QED": 0.8342874603530208
} | C19H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[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*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '... |
Cl.O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1 | {
"ESOL (logS)": -7.692334400000003,
"LogP": 3.2086000000000015,
"Molecular Weight": 396.9220000000002,
"QED": 0.7190368770875752
} | C22H25ClN4O | ['Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2ccccc12', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
O=C(NCCc1c[nH]c2ccccc12)C1COc2ccccc2C1 | {
"ESOL (logS)": -6.4615074,
"LogP": 3.0779000000000014,
"Molecular Weight": 320.39200000000005,
"QED": 0.7760375024317082
} | C20H20N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[15*]C1COc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccccc2C1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1ccc(-c2ccc3c(c2)OCO3)n2nc(N)nc12 | {
"ESOL (logS)": -3.6354589999999996,
"LogP": 1.7157999999999995,
"Molecular Weight": 284.275,
"QED": 0.7709776577600554
} | C14H12N4O3 | ['[3*]OC', '[14*]c1ccc([16*])c2nc(N)nn12', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[14*]c1ccc([16*])c2nc(N)nn12', ['3', '16']], ['[14*]c1ccc([16*])c2nc(N)nn12', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CCOC(=O)c1cnn(C2CCN(C(=O)c3ccsc3)CC2)c1N | {
"ESOL (logS)": -5.806157600000001,
"LogP": 2.1808,
"Molecular Weight": 348.4280000000001,
"QED": 0.8553890543241474
} | C16H20N4O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[9*]n1ncc([16*])c1N', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
COc1ccc(C(=O)C2CCCN(C(=O)C3=CCCC3)C2)c(C)c1 | {
"ESOL (logS)": -6.859217400000002,
"LogP": 3.5352200000000025,
"Molecular Weight": 327.4240000000001,
"QED": 0.7948180104622619
} | C20H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C1=CCCC1'] | [['[1*]C(=O)C1=CCCC1', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
Cc1nc(S(=O)(=O)N(C)c2ccc3ccccc3n2)cn1C | {
"ESOL (logS)": -5.0157398,
"LogP": 2.10182,
"Molecular Weight": 316.3860000000001,
"QED": 0.7419028081201655
} | C15H16N4O2S | ['[12*]S(=O)(=O)c1cn(C)c(C)n1', '[5*]N([5*])C', '[14*]c1ccc2ccccc2n1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1cn(C)c(C)n1', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ccc2ccccc2n1', ['5', '14']]] |
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCCC4(C3)OCCO4)cc2)cc1 | {
"ESOL (logS)": -9.260533200000005,
"LogP": 3.027000000000002,
"Molecular Weight": 461.53600000000034,
"QED": 0.6519285119081327
} | C23H27NO7S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*][C@@H]([8*])C(=O)O', '[15*][C@@H]1CCCC2(C1)OCCO2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*][C@@H]([8*])C(=O)O', '[15*][C@@H]1CCCC2(C1)OCCO2', ['8', '15']], ['[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['16', '16']]] |
CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)cs1 | {
"ESOL (logS)": -6.715769000000001,
"LogP": 2.4377000000000004,
"Molecular Weight": 328.39,
"QED": 0.8850184200056138
} | C13H13FN2O3S2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1csc([14*])c1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1csc([14*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1csc([14*])c1', ['6', '14']]] |
CCNC(=O)c1nnn(-c2cccc(Cl)c2)c1-c1cccnc1 | {
"ESOL (logS)": -6.157617,
"LogP": 2.7324,
"Molecular Weight": 327.77500000000003,
"QED": 0.7993557299039208
} | C16H14ClN5O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(Cl)c1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(Cl)c1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
CC(C)Sc1cccc(C(=O)Nc2nnc(-c3ccnn3C)o2)c1 | {
"ESOL (logS)": -7.171581400000001,
"LogP": 3.222900000000001,
"Molecular Weight": 343.41200000000003,
"QED": 0.7159461929275897
} | C16H17N5O2S | ['[4*]C(C)C', '[11*]S[11*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1ccnn1C', ['14', '14']]] |
CCOC(=O)C(CC)Sc1nnc2n1CCN2c1ccccc1 | {
"ESOL (logS)": -7.683127800000001,
"LogP": 2.8636000000000017,
"Molecular Weight": 332.42900000000003,
"QED": 0.5987014164242875
} | C16H20N4O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[5*]N1CCn2c([14*])nnc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCn2c([14*])nnc21', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[5*]N1CCn2c([14*])nnc21', ['11', '14']]] |
COc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1 | {
"ESOL (logS)": -10.185096400000003,
"LogP": 5.833300000000004,
"Molecular Weight": 402.27700000000016,
"QED": 0.5641763420598154
} | C21H17Cl2NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*... |
NC(=O)c1ccc(-c2cnn3ccc(NCc4ccccn4)nc23)cc1 | {
"ESOL (logS)": -6.723592600000002,
"LogP": 2.502300000000001,
"Molecular Weight": 344.37800000000004,
"QED": 0.5795112205172251
} | C19H16N6O | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[14*]c1ccn2ncc([16*])c2n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn2ncc([16*])c2n1', ['5', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[16*]c1ccc([16*])cc1', '[14*]c1ccn2ncc([16*])c2n1', ['16', '16']]] |
C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)-c2c3cc(Cl)ccc3nc(=O)n21 | {
"ESOL (logS)": -5.200933800000001,
"LogP": 5.107800000000003,
"Molecular Weight": 388.22900000000004,
"QED": 0.4553436898192904
} | C19H12Cl2FN3O | ['C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)-c2c3cc(Cl)ccc3nc(=O)n21'] | [] |
Cc1nn(C(C)C(=O)NCc2ccccc2F)c(=O)c2nn(-c3ccccc3)c(C)c12 | {
"ESOL (logS)": -7.704442200000003,
"LogP": 3.2155400000000016,
"Molecular Weight": 419.46000000000015,
"QED": 0.5385928199555895
} | C23H22FN5O2 | ['[9*]n1nc2c(=O)n([9*])nc(C)c2c1C', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nc2c(=O)n([9*])nc(C)c2c1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1nc2c(=O)n([9*])nc(C)c2c1C', '[16*]c1ccccc1', ['9', '16']]] |
CN(C)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1 | {
"ESOL (logS)": -6.673243800000001,
"LogP": 2.4197800000000003,
"Molecular Weight": 323.35200000000003,
"QED": 0.8545405715173986
} | C18H17N3O3 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[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*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCOC(=O)c1nc[nH]c1C(=O)NC1CCCCC1 | {
"ESOL (logS)": -5.087747599999999,
"LogP": 1.6488999999999998,
"Molecular Weight": 265.313,
"QED": 0.8106345855838969
} | C13H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']]] |
CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc2c(c1)OCO2.CC(=O)O | {
"ESOL (logS)": -5.791725800000002,
"LogP": 2.8604000000000003,
"Molecular Weight": 396.3990000000002,
"QED": 0.7351364521548645
} | C21H20N2O6 | ['[13*]C1NC(=O)NC(c2ccccc2)=C1C(C)=O', '[16*]c1ccc2c(c1)OCO2', 'CC(=O)O'] | [['[13*]C1NC(=O)NC(c2ccccc2)=C1C(C)=O', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
CCSc1nc(CC(=O)NCc2ncc[nH]2)cs1 | {
"ESOL (logS)": -6.726215799999999,
"LogP": 1.8371,
"Molecular Weight": 282.394,
"QED": 0.7931127879214199
} | C11H14N4OS2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1csc([14*])n1', ['11', '14']]] |
CC(C)CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 | {
"ESOL (logS)": -5.173693800000001,
"LogP": 2.4088000000000003,
"Molecular Weight": 289.3790000000001,
"QED": 0.9287301615892626
} | C16H23N3O2 | ['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nc(CCNC(=O)CNS(=O)(=O)c2cccs2)cs1 | {
"ESOL (logS)": -7.358558799999999,
"LogP": 1.1502199999999998,
"Molecular Weight": 345.471,
"QED": 0.7878352557300817
} | C12H15N3O3S3 | ['[14*]c1csc(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CC(C)CNC(=O)CSc1nnc(-c2ccc(F)cc2)n1N | {
"ESOL (logS)": -6.804310399999999,
"LogP": 1.6622999999999997,
"Molecular Weight": 323.39700000000005,
"QED": 0.6236274953074605
} | C14H18FN5OS | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CS(=O)(=O)c1ccc(NC(=O)Cn2cnc(N)n2)cc1 | {
"ESOL (logS)": -3.9755838,
"LogP": -0.09749999999999986,
"Molecular Weight": 295.324,
"QED": 0.812509179550494
} | C11H13N5O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc(N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(N)n1', ['8', '9']]] |
COC(=O)c1cc(-c2cc(C)cc(Cl)c2OC)n[nH]1 | {
"ESOL (logS)": -5.2556518,
"LogP": 2.8337200000000005,
"Molecular Weight": 280.71099999999996,
"QED": 0.8782486770120829
} | C13H13ClN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1cc(C)cc(Cl)c1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc(C)cc(Cl)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1cc(C)cc(Cl)c1[16*]', ['14', '16']]] |
COc1ccnc(N2CCN(C(=O)C3CC=CCC3)CC2)n1 | {
"ESOL (logS)": -4.543506600000001,
"LogP": 1.4900999999999998,
"Molecular Weight": 302.3780000000001,
"QED": 0.791831355077784
} | C16H22N4O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']]] |
CC1CCC(N(C)C(=O)c2cccc(S(C)(=O)=O)c2)CC1 | {
"ESOL (logS)": -5.507176200000002,
"LogP": 2.740800000000001,
"Molecular Weight": 309.4310000000001,
"QED": 0.8624331633497769
} | C16H23NO3S | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']]] |
COC(=O)c1c(C)[nH]c(C(=O)NC2CCCCCC2)c1C | {
"ESOL (logS)": -5.351316000000001,
"LogP": 2.8707400000000014,
"Molecular Weight": 292.379,
"QED": 0.664453128776291
} | C16H24N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
O=C(CCC1CCCCC1)NN=C1SCCS1 | {
"ESOL (logS)": -6.184004800000001,
"LogP": 3.214100000000002,
"Molecular Weight": 272.43899999999996,
"QED": 0.798997195137896
} | C12H20N2OS2 | ['[8*]CCC(=O)NN=C1SCCS1', '[15*]C1CCCCC1'] | [['[8*]CCC(=O)NN=C1SCCS1', '[15*]C1CCCCC1', ['8', '15']]] |
N[C@H]1C[C@@H](N)[C@@H]2OCCCCCNC[C@@H]3O[C@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]2[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3O | {
"ESOL (logS)": -0.5690305999999987,
"LogP": -7.022600000000005,
"Molecular Weight": 683.7530000000004,
"QED": 0.13090336035817648
} | C28H53N5O14 | ['[13*][C@H]1O[C@H]2O[C@H]3[C@H]([15*])[C@@H](N)C[C@@H](N)[C@@H]3OCCCCCNC[C@@H]3O[C@H](O[C@H]1[C@H]2O)[C@H](N)[C@@H](O)[C@@H]3O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]2O[C@H]3[C@H]([15*])[C@@H](N)C[C@@H](N)[C@@H]3OCCCCCNC[C@@H]3O[C@H](O[C@H]1[C@H]2O)[C@H](N)[C@@H](O)[C@@H]3O', ['3', '15']], ['[8*]CO', '[13*][C@H]1O[C@H]2O[C@H]3[C@H]([15*])[C@@H](N)C[C@@H](N)[C@@H]3OCCCCCN... |
Fc1ccc(CNc2nc(C(F)(F)F)no2)cc1 | {
"ESOL (logS)": -5.1382516,
"LogP": 2.839600000000001,
"Molecular Weight": 261.178,
"QED": 0.8629844883527642
} | C10H7F4N3O | ['[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1noc([14*])n1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nc(NC(=O)Cc2csc(-c3ccsc3)n2)sc1C | {
"ESOL (logS)": -7.017438000000001,
"LogP": 4.126140000000002,
"Molecular Weight": 335.47900000000004,
"QED": 0.7798758305090296
} | C14H13N3OS3 | ['[14*]c1nc(C)c(C)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
Cc1ccc(CCC(=O)NCC(=O)Nc2ccn(C)n2)cc1 | {
"ESOL (logS)": -6.638336999999999,
"LogP": 1.4160199999999994,
"Molecular Weight": 300.362,
"QED": 0.8467852747004544
} | C16H20N4O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C(=O)CC[8*]', '[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*]c1ccn(C)n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)(C)c1cc(CCCNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)(C)C)c1O.Cl | {
"ESOL (logS)": -13.227042900000004,
"LogP": 7.630370000000006,
"Molecular Weight": 514.1790000000002,
"QED": 0.14204972512773206
} | C29H40ClN3OS | ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', '[4*]CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]NC(=N)c1cccs1', '[8*]C(C)(C)C', 'Cl'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC(=N)c1cccs1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16'... |
CCCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.421696800000001,
"LogP": 1.9321000000000002,
"Molecular Weight": 300.39900000000006,
"QED": 0.8341244370640218
} | C14H21FN2O2S | ['[4*]CCCC', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[4*]CCCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)o2)cc1 | {
"ESOL (logS)": -9.493120800000003,
"LogP": 5.017700000000004,
"Molecular Weight": 405.4790000000001,
"QED": 0.4540979290536477
} | C22H19N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '... |
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 | {
"ESOL (logS)": -6.373530800000001,
"LogP": 3.062640000000002,
"Molecular Weight": 318.398,
"QED": 0.909461470475984
} | C16H18N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']]] |
CC(=O)OC1OC2C(OC(C)=O)C(=O)OC2C1OC(C)=O | {
"ESOL (logS)": -2.7496729999999996,
"LogP": -0.9368000000000001,
"Molecular Weight": 302.23500000000007,
"QED": 0.4809984004228726
} | C12H14O9 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*]C1OC2C([15*])C(=O)OC2C1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1OC2C([15*])C(=O)OC2C1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*]C1OC2C([15*])C(=O)OC2C1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*]C1OC2C([15*])C(=O)OC2C1[15*]', ['3', '15']]] |
COc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)n2)cc1OC | {
"ESOL (logS)": -8.976502200000002,
"LogP": 3.8953400000000027,
"Molecular Weight": 457.49000000000024,
"QED": 0.3815196532473828
} | C25H23N5O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1ccn2nc([14*])cc2c1=O', '[16*]c1ccc(C)c(C)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccn2nc([14*])cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[9*]n1ccn2nc([14*])cc2c1=O'... |
CC1CCCN(S(=O)(=O)c2cccc3cnccc23)C1 | {
"ESOL (logS)": -4.595307600000002,
"LogP": 2.655400000000001,
"Molecular Weight": 290.3880000000001,
"QED": 0.8540960478712498
} | C15H18N2O2S | ['[5*]N1CCCC(C)C1', '[12*]S(=O)(=O)c1cccc2cnccc12'] | [['[5*]N1CCCC(C)C1', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']]] |
O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12 | {
"ESOL (logS)": -11.573446600000002,
"LogP": 7.313000000000004,
"Molecular Weight": 486.4930000000001,
"QED": 0.2641309226455039
} | C29H21F3N2O2 | ['[8*]CC(=O)O', '[16*]c1cccc2c([16*])cccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1ccnc2c([16*])cccc12', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c([16*])cccc12', ['5', '16']], ['[8*]CC(=O)O', '[16*]c1cccc2c([16*])cccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccnc2c([16*])cccc12', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccnc2c([16*])cc... |
CC(C)Oc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1CO | {
"ESOL (logS)": -10.125377400000001,
"LogP": 3.7833000000000037,
"Molecular Weight": 383.53200000000004,
"QED": 0.7283381842461157
} | C24H33NO3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CO'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['4', '5']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8',... |
CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nc(-c4ccccc4)nc1c23 | {
"ESOL (logS)": -3.455060400000001,
"LogP": -0.22009999999999885,
"Molecular Weight": 396.40700000000015,
"QED": 0.4759613407133552
} | C19H20N6O4 | ['[9*]n1cc2c3c(nc([14*])nc31)N(C)N=C2N', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO', '[16*]c1ccccc1'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cc2c3c(nc([14*])nc31)N(C)N=C2N', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[9*]n1cc2c3c(nc([14*])nc31)N(C)N=C2N', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(C(F)(F)F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 | {
"ESOL (logS)": -12.700534600000005,
"LogP": 6.103600000000005,
"Molecular Weight": 595.0430000000001,
"QED": 0.29040217286132675
} | C27H26ClF3N4O4S | ['[4*]C(C)C', '[5*]N1CCc2nc([14*])sc2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)O', '[8*]C(F)(F)F', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCc2nc([14*])sc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])sc2C1', ['6', '14']],... |
CCCCCCCCCCCCCCCCNc1csc(C(=O)OCC)c1 | {
"ESOL (logS)": -20.208388600000006,
"LogP": 7.818000000000008,
"Molecular Weight": 395.6530000000001,
"QED": 0.20327614649146417
} | C23H41NO2S | ['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cs1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']]] |
COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)C(c3ccc(C)cc3)C2)cc1 | {
"ESOL (logS)": -9.486007400000004,
"LogP": 4.184940000000004,
"Molecular Weight": 499.59600000000023,
"QED": 0.3698641311088211
} | C27H25N5O3S | ['[3*]OC', '[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[11*]S[11*]', '[14*]c1nc(=O)n2cccc(C)c2n1', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', ['3', '16']], ['[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(=O)n2cccc(C)c2n1', ['11', '14']], ['[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CCOc1ccccc1CN(CC)Cc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -9.862243000000003,
"LogP": 3.510900000000003,
"Molecular Weight": 347.48,
"QED": 0.733018278864245
} | C19H25NO3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8'... |
Cc1ccnc(Nc2ccc(NCCNC(=O)c3cccc(C(F)(F)F)c3)nn2)c1 | {
"ESOL (logS)": -9.391845,
"LogP": 3.784320000000002,
"Molecular Weight": 416.40700000000004,
"QED": 0.5079289798787062
} | C20H19F3N6O | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1',... |
COC(=O)C(C)NC(=O)c1cn(C)c2ccccc12 | {
"ESOL (logS)": -4.2696646,
"LogP": 1.4695999999999991,
"Molecular Weight": 260.293,
"QED": 0.8500650592661069
} | C14H16N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
COc1ccc(C(NC(=O)CN2CCCCCC2=O)C(C)C)cc1 | {
"ESOL (logS)": -7.9111458,
"LogP": 2.911100000000001,
"Molecular Weight": 332.44399999999996,
"QED": 0.8712290065069906
} | C19H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[4*]C([8*])C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCCN1CCc2ccccc21)N1CCOCC1 | {
"ESOL (logS)": -5.263179800000001,
"LogP": 1.4809999999999999,
"Molecular Weight": 289.37900000000013,
"QED": 0.8540637694892416
} | C16H23N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCc2ccccc21', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCc2ccccc21', ['4', '5']]] |
Cc1cc(C)nc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1 | {
"ESOL (logS)": -6.800752800000002,
"LogP": 4.560940000000003,
"Molecular Weight": 354.41300000000007,
"QED": 0.5854700019622797
} | C22H18N4O | ['[14*]c1nc(C)cc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)OCC(COC(C)=O)O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -9.932000400000005,
"LogP": -0.41909999999999603,
"Molecular Weight": 506.45700000000033,
"QED": 0.2606377012144844
} | C21H30O14 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H]([15*])C([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*... |
O=C1CN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)CCN1 | {
"ESOL (logS)": -3.7246038,
"LogP": 1.1012999999999997,
"Molecular Weight": 339.8040000000001,
"QED": 0.845495836923998
} | C14H14ClN3O3S | ['[5*]N1CCNC(=O)C1', '[1*]C(=O)C[8*]', '[13*]C1Sc2ccc(Cl)cc2NC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[13*]C1Sc2ccc(Cl)cc2NC1=O', ['8', '13']]] |
C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 | {
"ESOL (logS)": -20.648488800000003,
"LogP": 5.266000000000005,
"Molecular Weight": 659.8240000000001,
"QED": 0.11785377274438062
} | C38H49N3O7 | ['[1*]C(=O)C[C@H](CC=C)C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[4*]C[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@H](CC=C)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[C@H](CC=C)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@H... |
Cc1ccc(S(=O)(=O)n2c(C)cc3c2C(=O)C(C)C3)cc1 | {
"ESOL (logS)": -4.648583800000001,
"LogP": 2.7168400000000013,
"Molecular Weight": 303.38300000000004,
"QED": 0.8568706070500974
} | C16H17NO3S | ['Cc1ccc(S(=O)(=O)n2c(C)cc3c2C(=O)C(C)C3)cc1'] | [] |
COc1cc(OCc2nnc(-c3ccccc3)s2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 | {
"ESOL (logS)": -10.692415800000003,
"LogP": 5.318700000000003,
"Molecular Weight": 491.55400000000026,
"QED": 0.2960618691996735
} | C23H17N5O4S2 | ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])s1', '[16*]c1ccccc1', '[14*]c1cn2nc([14*])sc2n1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cn2nc([14*])sc2n1', ['3', '14']], ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1cc2c([16*])cc([16*])cc2o1', '[14*]c1cn2nc... |
O=C(N/N=C/c1ccc(O)cc1)c1ccccc1O | {
"ESOL (logS)": -4.359689199999999,
"LogP": 1.8616999999999995,
"Molecular Weight": 256.26099999999997,
"QED": 0.5787731715556393
} | C14H12N2O3 | ['[6*]C(=O)N/N=C/c1ccc(O)cc1', '[16*]c1ccccc1O'] | [['[6*]C(=O)N/N=C/c1ccc(O)cc1', '[16*]c1ccccc1O', ['6', '16']]] |
CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(C#N)cc1-c1ccn(C)c(=O)c1 | {
"ESOL (logS)": -8.536313800000006,
"LogP": 5.562980000000006,
"Molecular Weight": 532.5220000000003,
"QED": 0.4419156501876027
} | C29H23F3N4O3 | ['[10*]N1C(=O)N(C)[C@H]([13*])C2=C1CCCC2=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[16*]c1ccn(C)c(=O)c1'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)N(C)[C@H]([13*])C2=C1CCCC2=O', '[16*]c1cccc([16*])c1', ['10', '16']], ['[10*]N1C(=O)N(C)[C@H]([13*])C2=C1CCCC2=O', '[16*]c1ccc(C#N)cc1[16*]', ['13', '16']], ['[16*]c1ccc(C#N)cc1[16*]', '[16*]c1ccn(C)c(=O)c1', ['16', '16']]] |
Cc1n[nH]c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1 | {
"ESOL (logS)": -4.893231800000001,
"LogP": 1.9691199999999998,
"Molecular Weight": 331.4010000000001,
"QED": 0.8392064556608625
} | C15H17N5O2S | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)C1(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)C1(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
C[C@@H](CO)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCNS(C)(=O)=O | {
"ESOL (logS)": -8.7078436,
"LogP": 0.36388000000000026,
"Molecular Weight": 457.5160000000002,
"QED": 0.3349004440154125
} | C20H23N7O4S | ['[4*][C@@H](C)CO', '[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', '[9*]n1ccc2cc(C#N)cnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*... |
N#C[C@]1(NC(=O)CCc2ccccc2OC(F)(F)F)CCSC1 | {
"ESOL (logS)": -7.255986000000002,
"LogP": 3.0332800000000013,
"Molecular Weight": 344.3580000000001,
"QED": 0.8918126074710591
} | C15H15F3N2O2S | ['[15*][C@@]1(C#N)CCSC1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[15*][C@@]1(C#N)CCSC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc(C(=O)N(C)Cc2cccc(F)c2)c1F | {
"ESOL (logS)": -6.518769400000002,
"LogP": 3.2456000000000023,
"Molecular Weight": 291.29699999999997,
"QED": 0.8651484353442385
} | C16H15F2NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(NCCc1ccc2c(c1)OCO2)c1cnc2ccccn2c1=O | {
"ESOL (logS)": -5.308768000000001,
"LogP": 1.3956999999999997,
"Molecular Weight": 337.33500000000004,
"QED": 0.7780464252037704
} | C18H15N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.0080682,
"LogP": 1.9683999999999997,
"Molecular Weight": 339.35100000000017,
"QED": 0.9245782088192013
} | C18H17N3O4 | ['[13*]C1C([15*])CC(=O)N1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 | {
"ESOL (logS)": -10.527796200000001,
"LogP": 2.1637999999999993,
"Molecular Weight": 525.5810000000004,
"QED": 0.3394613428185848
} | C27H32FN5O5 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[C@@H]1CCc2c(F)cccc21'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@@H]1CCc2c(F)cccc21', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C... |
COCCNC(=O)c1csc(-c2cnccn2)n1 | {
"ESOL (logS)": -5.331791000000001,
"LogP": 0.9762999999999997,
"Molecular Weight": 264.31,
"QED": 0.814406420511887
} | C11H12N4O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[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', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
CC(=O)N1CCc2c(O)nc([C@@H]3CCCCN3C(=O)Cc3ccc(F)cc3)nc2C1 | {
"ESOL (logS)": -5.810269000000002,
"LogP": 2.5222000000000007,
"Molecular Weight": 412.46500000000015,
"QED": 0.837248305804483
} | C22H25FN4O3 | ['[1*]C(C)=O', '[5*]N1CCc2c(O)nc([14*])nc2C1', '[5*]N1CCCC[C@H]1[13*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N1CCc2c(O)nc([14*])nc2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1CCCC[C@H]1[13*]', '[5*]N1CCc2c(O)nc([14*])nc2C1', ['13', '14']]] |
COc1ccccc1CNC[C@@H]1CN(CC(C)C)CCO1 | {
"ESOL (logS)": -7.8522306,
"LogP": 2.1416000000000004,
"Molecular Weight": 292.42300000000006,
"QED": 0.8346928518107269
} | C17H28N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[4*]CC(C)C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N1CCO[C@H]([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)c1ccc(OCCN2CCCCCC2)cc1 | {
"ESOL (logS)": -6.7142968,
"LogP": 2.7280000000000006,
"Molecular Weight": 277.36399999999986,
"QED": 0.7757515235434278
} | C16H23NO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(CC(=O)Nc2cc(F)ccc2C)c(OC)c1 | {
"ESOL (logS)": -7.2561522000000025,
"LogP": 3.3325200000000024,
"Molecular Weight": 303.333,
"QED": 0.9213527564289073
} | C17H18FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC1(C)COC(N2CCC[C@H]2C(=O)O)OC1 | {
"ESOL (logS)": -2.9734711999999996,
"LogP": 0.8919999999999999,
"Molecular Weight": 229.27599999999998,
"QED": 0.7617601837859205
} | C11H19NO4 | ['[13*]C1OCC(C)(C)CO1', '[5*]N1CCC[C@H]1[13*]', '[6*]C(=O)O'] | [['[5*]N1CCC[C@H]1[13*]', '[13*]C1OCC(C)(C)CO1', ['5', '13']], ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
CCn1c(C)cc(C(=O)NCCc2ccc(OC)cc2)c1C | {
"ESOL (logS)": -7.8352346,
"LogP": 3.1059400000000013,
"Molecular Weight": 300.402,
"QED": 0.8905391038346526
} | C18H24N2O2 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC1(C)OC(=O)c2ccccc2O1 | {
"ESOL (logS)": -36.78115259999999,
"LogP": 12.343699999999984,
"Molecular Weight": 731.0680000000004,
"QED": 0.039259125989143634
} | C44H74O8 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*]C1(C)OC(=O)c2ccccc2O1'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1(C)OC(=O)c2ccccc2O1', ['3', '4']]] |
COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cc1NS(C)(=O)=O | {
"ESOL (logS)": -10.991669800000004,
"LogP": 3.0631000000000013,
"Molecular Weight": 519.6640000000003,
"QED": 0.5202604674582813
} | C26H37N3O6S | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1cc([16*])c2c(c1)COCC2', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C(C)(C)O', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)COCC2', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[8*]C(C... |
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