smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | {
"ESOL (logS)": -11.109369600000004,
"LogP": 4.392600000000003,
"Molecular Weight": 501.6180000000004,
"QED": 0.4997513022118059
} | C28H37F2N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[C@H]1CC2(CCC2)Oc2ncc([16*])cc21', '[8*]CC(C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[C@H]1CC2(CCC2)Oc2ncc([16*])cc21', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']], ['[8*]CC(C)(C)C', '[5*]N[C@H]1CC2(CCC2)Oc2ncc([16*])c... |
NC(=O)CCc1nnc(SCC(=O)N2CCCCC2)n1C1CC1 | {
"ESOL (logS)": -7.3655488,
"LogP": 1.1354999999999988,
"Molecular Weight": 337.4490000000001,
"QED": 0.7529306185494237
} | C15H23N5O2S | ['[8*]CCC(N)=O', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC(N)=O', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
COc1ccc2cc(CNCCOCCOCCNCc3ccc4cc(OC)ccc4c3)ccc2c1.Cl | {
"ESOL (logS)": -17.034649800000004,
"LogP": 5.344600000000005,
"Molecular Weight": 525.0890000000002,
"QED": 0.2045461348553518
} | C30H37ClN2O4 | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2cc([16*])ccc2c1', '[3*]OC', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*... |
C=CC[C@]12CC(=O)[C@@H](O)[C@](OC)([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O | {
"ESOL (logS)": -5.6347842,
"LogP": 1.7908999999999997,
"Molecular Weight": 360.40600000000006,
"QED": 0.7966056139660278
} | C20H24O6 | ['[8*]CC=C', '[15*][C@H]1[C@H](C)[C@]2([15*])CC(=O)[C@@H](O)[C@@]1([15*])[C@@H]2O', '[3*]OC', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[15*][C@H]1[C@H](C)[C@]2([15*])CC(=O)[C@@H](O)[C@@]1([15*])[C@@H]2O', ['3', '15']], ['[8*]CC=C', '[15*][C@H]1[C@H](C)[C@]2([15*])CC(=O)[C@@H](O)[C@@]1([15*])[C@@H]2O', ['8', '15']], ['[15*][C@H]1[C@H](C)[C@]2([15*])CC(=O)[C@@H](O)[C@@]1([15*])[C@@H]2O', '[16*]c1ccc2c(c1)OCO2', ['15', '16']]] |
CC1CN=C(Nc2ccc3nccnc3c2Br)N1 | {
"ESOL (logS)": -3.3719323999999995,
"LogP": 2.1519,
"Molecular Weight": 306.167,
"QED": 0.8472924487063959
} | C12H12BrN5 | ['[5*]NC1=NCC(C)N1', '[16*]c1ccc2nccnc2c1Br'] | [['[5*]NC1=NCC(C)N1', '[16*]c1ccc2nccnc2c1Br', ['5', '16']]] |
O=C(Cc1ccccc1)N(CCCNCCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -18.528502600000007,
"LogP": 5.899200000000007,
"Molecular Weight": 547.7430000000003,
"QED": 0.17781894134076173
} | C36H41N3O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4'... |
CN1C(=O)CN(CCc2ccccc2)C(=O)c2ccccc21 | {
"ESOL (logS)": -5.2321718,
"LogP": 2.347899999999999,
"Molecular Weight": 294.35400000000004,
"QED": 0.8715990561694269
} | C18H18N2O2 | ['[10*]N1CC(=O)N(C)c2ccccc2C1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[10*]N1CC(=O)N(C)c2ccccc2C1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CCN(C(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)CC1 | {
"ESOL (logS)": -5.5990584000000005,
"LogP": 2.303000000000001,
"Molecular Weight": 379.3820000000001,
"QED": 0.8222834286460502
} | C19H20F3N3O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#Cc1cccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c1 | {
"ESOL (logS)": -5.4127534,
"LogP": 1.5902799999999995,
"Molecular Weight": 334.33500000000004,
"QED": 0.7550508286646149
} | C18H14N4O3 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2ccccc21', ['8', '9']]] |
O=C(Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -5.688719200000001,
"LogP": 2.8561000000000014,
"Molecular Weight": 316.35100000000006,
"QED": 0.8691979559194153
} | C18H18F2N2O | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCOC(=O)CN1C(=O)COc2cc(N3C(=O)c4ccc(C)cc4C3=O)c(F)cc21 | {
"ESOL (logS)": -6.361341200000002,
"LogP": 2.2232200000000004,
"Molecular Weight": 412.37300000000016,
"QED": 0.5648263284050024
} | C21H17FN2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)COc2cc([16*])c(F)cc21', '[10*]N1C(=O)c2ccc(C)cc2C1=O'] | [['[1*]C(=O)CN1C(=O)COc2cc([16*])c(F)cc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[10*]N1C(=O)c2ccc(C)cc2C1=O', '[1*]C(=O)CN1C(=O)COc2cc([16*])c(F)cc21', ['10', '16']]] |
CC(C)(C)N1NC2(CCCCC2)N=C1S | {
"ESOL (logS)": -2.5270564,
"LogP": 2.551300000000001,
"Molecular Weight": 227.37699999999998,
"QED": 0.622439857672509
} | C11H21N3S | ['CC(C)(C)N1NC2(CCCCC2)N=C1S'] | [] |
NS(=O)(=O)CCNc1c(F)c(F)c(F)c(F)c1F | {
"ESOL (logS)": -4.9512956,
"LogP": 1.0825,
"Molecular Weight": 290.21299999999997,
"QED": 0.4950130670418232
} | C8H7F5N2O2S | ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['5', '16']]] |
NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 | {
"ESOL (logS)": -6.6009368,
"LogP": 4.253800000000002,
"Molecular Weight": 353.394,
"QED": 0.7159490818752495
} | C15H10F3N3S2 | ['[16*]c1ccc(C(N)=S)cc1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[14*]c1cccs1'] | [['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(C(N)=S)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1cccs1', ['14', '14']]] |
O=C(Cn1nc2ccccc2n1)N1Cc2ccccc2C(O)C1 | {
"ESOL (logS)": -3.7851872,
"LogP": 1.5070999999999999,
"Molecular Weight": 308.34100000000007,
"QED": 0.7787348192270297
} | C17H16N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccc2n1', '[5*]N1Cc2ccccc2C(O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1Cc2ccccc2C(O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccc2n1', ['8', '9']]] |
O=C(NC(CO)c1ccccc1)c1ccc(F)cc1 | {
"ESOL (logS)": -5.585669,
"LogP": 2.2891000000000004,
"Molecular Weight": 259.28,
"QED": 0.8846860893333005
} | C15H14FNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
CSc1nc(-c2ccc3ccccc3c2)nn1C(=O)N(C)C | {
"ESOL (logS)": -5.0373046000000015,
"LogP": 3.3499000000000017,
"Molecular Weight": 312.3980000000001,
"QED": 0.6809725443605987
} | C16H16N4OS | ['[11*]SC', '[1*]C(=O)n1nc([14*])nc1[14*]', '[16*]c1ccc2ccccc2c1', '[5*]N(C)C'] | [['[1*]C(=O)n1nc([14*])nc1[14*]', '[5*]N(C)C', ['1', '5']], ['[11*]SC', '[1*]C(=O)n1nc([14*])nc1[14*]', ['11', '14']], ['[1*]C(=O)n1nc([14*])nc1[14*]', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1N | {
"ESOL (logS)": -8.018271200000001,
"LogP": 1.8029,
"Molecular Weight": 417.49100000000027,
"QED": 0.3946218193318818
} | C19H23N5O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(... |
Cc1cc(=O)c(C(=O)NCCCc2ccncc2)c2n1-c1ccccc1SC(c1cccs1)C2 | {
"ESOL (logS)": -10.214777600000003,
"LogP": 5.354520000000005,
"Molecular Weight": 487.65000000000015,
"QED": 0.3723023410195245
} | C27H25N3O2S2 | ['[13*]C1Cc2c([16*])c(=O)cc(C)n2-c2ccccc2S1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccncc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2c([16*])c(=O)cc(C)n2-c2ccccc2S1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[13*]C1Cc2c([16*])c(=O)cc(C)n2-c2ccccc2S1', '[14*]c1cccs1', ['13', '14']]] |
COC(=O)CCNC(=O)Nc1cccn2nc(C)nc12 | {
"ESOL (logS)": -4.4462224,
"LogP": 0.7223199999999997,
"Molecular Weight": 277.28400000000005,
"QED": 0.8025085338652502
} | C12H15N5O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccn2nc(C)nc12'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccn2nc(C)nc12', ['5', '16']]] |
CN1CCN(C(=O)c2ccc3c(c2)Oc2ccccc2C3(O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.6553466000000014,
"LogP": 3.464100000000002,
"Molecular Weight": 400.4780000000002,
"QED": 0.715846305809151
} | C25H24N2O3 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)Oc1ccccc1C2(O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)Oc1ccccc1C2(O)c1ccccc1', ['6', '16']]] |
CCc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1 | {
"ESOL (logS)": -6.124640600000001,
"LogP": 2.6971000000000007,
"Molecular Weight": 315.3980000000001,
"QED": 0.9433380404084301
} | C16H17N3O2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(C)(C)NC(=O)C1CCCN(S(C)(=O)=O)C1 | {
"ESOL (logS)": -3.043526,
"LogP": 0.5727000000000002,
"Molecular Weight": 262.375,
"QED": 0.7910514787673056
} | C11H22N2O3S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC[C@H](C)C[NH2+][C@H]1CCCn2c(C)nnc21 | {
"ESOL (logS)": -4.5702124,
"LogP": 1.03092,
"Molecular Weight": 223.344,
"QED": 0.8285228488986796
} | C12H23N4+ | ['[4*]C[C@@H](C)CC', '[5*][NH2+][C@H]1CCCn2c(C)nnc21'] | [['[4*]C[C@@H](C)CC', '[5*][NH2+][C@H]1CCCn2c(C)nnc21', ['4', '5']]] |
CC1CCC(C(C)C)N(C(=O)CS(=O)(=O)N(C)C)CC1 | {
"ESOL (logS)": -5.4667572,
"LogP": 1.5510000000000002,
"Molecular Weight": 304.4560000000001,
"QED": 0.791611969593582
} | C14H28N2O3S | ['[5*]N1CCC(C)CCC1[13*]', '[8*]C(C)C', '[1*]C(=O)CS([12*])(=O)=O', '[5*]N(C)C'] | [['[1*]C(=O)CS([12*])(=O)=O', '[5*]N1CCC(C)CCC1[13*]', ['1', '5']], ['[5*]N(C)C', '[1*]C(=O)CS([12*])(=O)=O', ['5', '12']], ['[8*]C(C)C', '[5*]N1CCC(C)CCC1[13*]', ['8', '13']]] |
O=C(Cc1ccccc1)NCC(O)c1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -7.057686800000002,
"LogP": 2.9577000000000018,
"Molecular Weight": 309.4090000000001,
"QED": 0.8919177933190281
} | C20H23NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']]] |
Cc1cc(C)n(C2CN(CC(O)c3ccc(S(C)(=O)=O)cc3)C2)n1 | {
"ESOL (logS)": -6.185683400000001,
"LogP": 1.49374,
"Molecular Weight": 349.45600000000013,
"QED": 0.8851584911369275
} | C17H23N3O3S | ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', '[4*]CC([8*])O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[4*]CC([8*])O', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', ['9', '15']]] |
O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -7.186788800000002,
"LogP": 2.875800000000001,
"Molecular Weight": 468.5540000000003,
"QED": 0.5888334662768698
} | C24H25FN4O3S | ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[12*]S(=O)(=O)c1cccc2cccnc12', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCC[C@@H]1[13*]', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']]] |
N[C@H]1C[C@@H](NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(F)cc3Cl)n(-c3ccccc3)n2)C1 | {
"ESOL (logS)": -9.660997600000002,
"LogP": 4.337700000000002,
"Molecular Weight": 522.9430000000001,
"QED": 0.34836645425346674
} | C26H21ClF2N6O2 | ['[15*][C@H]1C[C@@H](N)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1F', '[14*]c1ncccc1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H](N)C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1F', ['6', '16']], [... |
O=C(Nc1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1 | {
"ESOL (logS)": -5.642856999999999,
"LogP": 2.1736999999999993,
"Molecular Weight": 280.22999999999996,
"QED": 0.6892083639614575
} | C13H10F2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F', '[16*]c1cc[n+]([O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc[n+]([O-])cc1', ['6', '16']]] |
Cl.O=C1c2c(O)cccc2-c2nn(CCNCCO)c3ccc(NCCNCCO)c1c23 | {
"ESOL (logS)": -10.453094000000002,
"LogP": 0.9507999999999996,
"Molecular Weight": 461.9500000000003,
"QED": 0.18193008938821248
} | C22H28ClN5O4 | ['Cl', '[9*]n1nc2c3c(c([16*])ccc31)C(=O)c1c(O)cccc1-2', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc2c3c(c([16*])ccc31)C(=O)c1c(O)cccc1-2', ['5', '16']], ['[4*]CC[8*]', '[9*]n1nc2c3c(c([16*])ccc31)... |
CC(c1ccco1)N(C)C(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.280124000000002,
"LogP": 3.875300000000003,
"Molecular Weight": 308.17499999999995,
"QED": 0.8620551346934373
} | C14H14BrNO2 | ['[4*]C([8*])C', '[14*]c1ccco1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
CC1(C)CC(=O)CC(C)(C)N1C(O)C(Cl)(Cl)Cl | {
"ESOL (logS)": -4.017472800000002,
"LogP": 2.8971000000000022,
"Molecular Weight": 302.629,
"QED": 0.757241873095125
} | C11H18Cl3NO2 | ['[5*]N1C(C)(C)CC(=O)CC1(C)C', '[4*]C(O)C(Cl)(Cl)Cl'] | [['[4*]C(O)C(Cl)(Cl)Cl', '[5*]N1C(C)(C)CC(=O)CC1(C)C', ['4', '5']]] |
CCOCC(=O)Oc1ccc(Br)cc1C(C)=O | {
"ESOL (logS)": -6.7770112000000005,
"LogP": 2.5936000000000003,
"Molecular Weight": 301.1360000000001,
"QED": 0.4763846479502269
} | C12H13BrO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', '[6*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']]] |
O=C(Nc1nnc(-c2ccncc2)o1)c1cccc(N2C(=O)CCC2=O)c1 | {
"ESOL (logS)": -5.8081636,
"LogP": 2.0372999999999997,
"Molecular Weight": 363.3330000000002,
"QED": 0.7045923059868506
} | C18H13N5O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccncc1', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)CCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1C(=O)CCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | {
"ESOL (logS)": -9.760379,
"LogP": 3.5526000000000018,
"Molecular Weight": 714.5550000000002,
"QED": 0.09664967109041822
} | C34H33Cl2N3O10 | ['[3*]OC', '[3*]O[C@H]1C[C@](O)(/C(C)=N/NC([6*])=O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[16*]c1ccc(Cl)c(Cl)c1', '[13*][C@H]1C[C@H](N)[C@H](O)[C@H](C)O1'] | [['[3*]O[C@H]1C[C@](O)(/C(C)=N/NC([6*])=O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*][C@H]1C[C@H](N)[C@H](O)[C@H](C)O1', ['3', '13']], ['[3*]OC', '[3*]O[C@H]1C[C@](O)(/C(C)=N/NC([6*])=O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '16']], ['[3*]O[C@H]1C[C@](O)(/C(C)=N/NC([6*])=O)Cc2c(O)c3c(c(O)c21)C(=O)... |
Nc1c(C(=O)[O-])cccc1-c1cc(F)c(F)c(F)c1 | {
"ESOL (logS)": -3.787885599999999,
"LogP": 1.7165999999999995,
"Molecular Weight": 266.1979999999999,
"QED": 0.6644210781689704
} | C13H7F3NO2- | ['[16*]c1cccc([16*])c1N', '[6*]C(=O)[O-]', '[16*]c1cc(F)c(F)c(F)c1'] | [['[6*]C(=O)[O-]', '[16*]c1cccc([16*])c1N', ['6', '16']], ['[16*]c1cccc([16*])c1N', '[16*]c1cc(F)c(F)c(F)c1', ['16', '16']]] |
CN1CCN(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)CC1 | {
"ESOL (logS)": -11.018596800000003,
"LogP": 4.347900000000005,
"Molecular Weight": 600.229,
"QED": 0.5100996087118234
} | C31H42ClN5O3S | ['[5*]NS(=O)(=O)N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CCC(C)(C)C1'] | [['[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCN(C)CC1', ['1', '5']], ['[4*]CC1=C(c2ccc(Cl)cc2)CCC(C)(C)C1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccccc2[N+](=O)[O-])s1 | {
"ESOL (logS)": -6.2960548,
"LogP": 1.7934999999999999,
"Molecular Weight": 379.3790000000001,
"QED": 0.5907751715470013
} | C13H9N5O5S2 | ['[1*]C(=O)C[8*]', '[13*]C1SC(=O)NC1=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[14*]c1nnc([14*])s1', '[16*]c1ccccc1[N+](=O)[O-]', ['14', '16']]] |
Cc1ccnc(NC(=O)CCc2nc3ccccc3s2)c1 | {
"ESOL (logS)": -6.563517200000001,
"LogP": 3.5710200000000016,
"Molecular Weight": 297.383,
"QED": 0.8006357904294865
} | C16H15N3OS | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
Cc1nn(C)c(C)c1CC(=O)NC(c1cccs1)c1cccs1 | {
"ESOL (logS)": -7.559247800000001,
"LogP": 3.608240000000002,
"Molecular Weight": 345.49300000000005,
"QED": 0.7677620261088954
} | C17H19N3OS2 | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1cccs1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
N#Cc1nnc2nc[nH]c(N)c1-2 | {
"ESOL (logS)": -0.2186474,
"LogP": -0.24161999999999983,
"Molecular Weight": 160.14,
"QED": 0.552880675105357
} | C6H4N6 | ['N#Cc1nnc2nc[nH]c(N)c1-2'] | [] |
CCNC(=O)c1cccc(NCC(=O)NC(C)CC)c1 | {
"ESOL (logS)": -7.454308599999999,
"LogP": 1.7628999999999997,
"Molecular Weight": 277.368,
"QED": 0.7110373733697725
} | C15H23N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -4.1801200000000005,
"LogP": 1.8453199999999998,
"Molecular Weight": 316.382,
"QED": 0.9177898659981198
} | C16H16N2O3S | ['[16*]c1cc(S(N)(=O)=O)ccc1C', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1C', ['6', '16']]] |
CN1[C@H]2CC[C@@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1)C2 | {
"ESOL (logS)": -8.375042600000004,
"LogP": 5.405200000000005,
"Molecular Weight": 392.54300000000023,
"QED": 0.6518955719732908
} | C25H32N2O2 | ['[15*][C@@H]1C[C@H]2CC[C@@H](C1)N2C', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@@H]1C[C@H]2CC[C@@H](C1)N2C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16... |
O=C(O)c1ccccc1C(=O)OCc1c(-c2ccccc2)ncc2ccccc12 | {
"ESOL (logS)": -8.710008600000002,
"LogP": 4.9570000000000025,
"Molecular Weight": 383.403,
"QED": 0.4931924127320044
} | C24H17NO4 | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ncc2ccccc2c1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc2ccccc2c1[16*]', ['8', '16']], ['[14*]c1ncc2ccccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1nccs1)c1c(C(F)F)nc2c(C(F)(F)F)cccc2c1O | {
"ESOL (logS)": -6.913219000000002,
"LogP": 4.605600000000003,
"Molecular Weight": 389.305,
"QED": 0.6420349155128592
} | C15H8F5N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', '[8*]C(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['6', '16']], ['[8*]C(F)F', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['8', '16']]] |
Oc1nnc(-c2ccc(OCc3ccccc3)cc2)o1 | {
"ESOL (logS)": -5.970642400000001,
"LogP": 3.021200000000001,
"Molecular Weight": 268.272,
"QED": 0.7872859360627731
} | C15H12N2O3 | ['[14*]c1nnc(O)o1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnc(O)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)s1 | {
"ESOL (logS)": -7.5837908,
"LogP": 1.8774199999999994,
"Molecular Weight": 448.55100000000016,
"QED": 0.6444101855033573
} | C18H16N4O4S3 | ['[14*]c1nnc(C)s1', '[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', '[14*]c1nnc(C)s1', ['11', '14']]] |
Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)n1 | {
"ESOL (logS)": -6.3197734000000025,
"LogP": 2.7693400000000015,
"Molecular Weight": 371.4660000000002,
"QED": 0.6516425540952285
} | C18H21N5O2S | ['[14*]c1nc(C)cc(C)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)(C)CC2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)(C)CC2=O', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
O=C(CCC1CCCCC1)N1CCN(Cc2cc[nH]n2)CC1 | {
"ESOL (logS)": -6.6845876,
"LogP": 2.4144000000000005,
"Molecular Weight": 304.43800000000005,
"QED": 0.9086651099521702
} | C17H28N4O | ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC(=O)N(C)[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N | {
"ESOL (logS)": -8.359128200000002,
"LogP": 3.443500000000001,
"Molecular Weight": 512.5360000000002,
"QED": 0.5429043055763905
} | C26H27F3N6O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[5*]N1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', '[16*]c1c(F)cccc1F'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N([5*])C', '[5*]N1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c... |
CCN(CC)c1ccc(/C=C2\Oc3ccc(OC)cc3C2=O)cc1 | {
"ESOL (logS)": -7.9003184000000015,
"LogP": 4.157600000000003,
"Molecular Weight": 323.39200000000005,
"QED": 0.7746621570886414
} | C20H21NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2ccc([16*])cc2C1=O', '[3*]OC'] | [['[3*]OC', '[7*]=C1Oc2ccc([16*])cc2C1=O', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2ccc([16*])cc2C1=O', ['7', '7']]] |
CCCCn1nc(C(=O)Nc2ccc(C(=O)OC)cc2)ccc1=O | {
"ESOL (logS)": -7.171856200000001,
"LogP": 2.0823,
"Molecular Weight": 329.35600000000005,
"QED": 0.8195292079488044
} | C17H19N3O4 | ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
Cc1nccc(N(C)Cc2nc(-c3cccnc3)no2)n1 | {
"ESOL (logS)": -5.2641480000000005,
"LogP": 1.86642,
"Molecular Weight": 282.307,
"QED": 0.7220644488276884
} | C14H14N6O | ['[14*]c1ccnc(C)n1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccnc(C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
C=CCOc1cccc(NC(=O)c2csc(C)n2)c1 | {
"ESOL (logS)": -6.970169600000001,
"LogP": 3.268620000000001,
"Molecular Weight": 274.34499999999997,
"QED": 0.8512968924122867
} | C14H14N2O2S | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']]] |
O=C(NCc1ccc2c(c1)OCO2)n1ccnc1 | {
"ESOL (logS)": -3.3073866,
"LogP": 1.3697,
"Molecular Weight": 245.238,
"QED": 0.8673888489744447
} | C12H11N3O3 | ['[1*]C(=O)n1ccnc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)n1ccnc1', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc(C(=O)NCCNC(C)=O)c(F)c1 | {
"ESOL (logS)": -5.2275442,
"LogP": 0.7001999999999998,
"Molecular Weight": 254.26099999999997,
"QED": 0.7600163187120434
} | C12H15FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
CCNC(=O)CN1CCN(C(=O)N[C@H]2CCC[C@H](C)C2)CC1 | {
"ESOL (logS)": -5.0426324000000005,
"LogP": 1.0284000000000006,
"Molecular Weight": 310.4420000000001,
"QED": 0.8149599556017075
} | C16H30N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@H](C)C1'] | [['[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*]', '[15*][C@H]1CCC[C@H](C)C1', ['5', '15']]] |
COC(=O)c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1 | {
"ESOL (logS)": -10.4785076,
"LogP": 2.9877000000000002,
"Molecular Weight": 476.4930000000002,
"QED": 0.3107447262583502
} | C24H24N6O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])n2ccnc2c1[16*]', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n2ccnc2c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])n2ccnc2c1[16*]', ['5', '14']], ['... |
Cc1ccc(CCNC(=O)NC2CCN(CC(F)(F)F)C2=O)cn1 | {
"ESOL (logS)": -6.223689,
"LogP": 1.3949199999999997,
"Molecular Weight": 344.33700000000005,
"QED": 0.8478168106714092
} | C15H19F3N4O2 | ['[16*]c1ccc(C)nc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[8*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[8*]CC(F)(F)F', '[10*]N1CCC([15*])C1=O', ['8', '10']], ['[4*]CC[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
COC(=O)[C@@]12CO[C@]3(O)[C@H]4CCN(CC[C@@H]13)[C@H]4c1c2[nH]c2ccccc12 | {
"ESOL (logS)": -3.3825372,
"LogP": 1.6939999999999995,
"Molecular Weight": 354.40600000000006,
"QED": 0.7626524233765785
} | C20H22N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@@]12CO[C@@]3(O)[C@H]1CCN1CC[C@H]3[C@@H]1c1c2[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@@]12CO[C@@]3(O)[C@H]1CCN1CC[C@H]3[C@@H]1c1c2[nH]c2ccccc12', ['6', '15']]] |
COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccc(N(C)C)cc3)nc(C)n12 | {
"ESOL (logS)": -7.8324376,
"LogP": 2.3486200000000004,
"Molecular Weight": 419.4850000000001,
"QED": 0.5189457174409208
} | C23H25N5O3 | ['[3*]OC', '[9*]n1nc(C)n2c(cc3c([16*])cccc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1nc(C)n2c(cc3c([16*])cccc32)c1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3c([16*])cccc32)c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8',... |
Cc1cccc(CCNC(=O)c2c(C)noc2C(C)C)c1 | {
"ESOL (logS)": -7.185549200000002,
"LogP": 3.387340000000002,
"Molecular Weight": 286.375,
"QED": 0.916302366396374
} | C17H22N2O2 | ['[16*]c1cccc(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2C)cc1 | {
"ESOL (logS)": -9.537825200000004,
"LogP": 4.214940000000004,
"Molecular Weight": 483.61500000000024,
"QED": 0.5679342556094917
} | C24H25N3O4S2 | ['[13*][C@@H]1CC(c2ccc([16*])cc2)=NN1S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[16*]c1ccccc1C'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[13*][C@@H]1CC(c2ccc([16*])cc2)=NN1S(=O)(=O)c1ccc(C)cc1', ['5', '16']], ['[13*][C@@H]1CC(c2ccc([16*])cc2)=NN1S(=O)(=O)c1ccc(C)cc1', '[16*]c1ccccc1C', ['13', '16']]] |
Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1 | {
"ESOL (logS)": -13.414465400000005,
"LogP": 8.178420000000006,
"Molecular Weight": 586.784,
"QED": 0.21449111266480406
} | C37H42N6O | ['[10*]N1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc([16*])cc2)C1=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ncc[nH]1', '[15*]C1CCc2ccccc2CC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc([16*])cc2)C1=O', ['5', '16']], ['[4*]CC[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[10*]N1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc([16*])cc2)C1=O', '[15*]C1CCc2ccccc2CC1', ['10', '15']]] |
COc1ccc(NC(=O)c2cc(C3CCCCN3S(C)(=O)=O)on2)c(C)c1 | {
"ESOL (logS)": -7.2377106000000015,
"LogP": 2.730520000000001,
"Molecular Weight": 393.4650000000001,
"QED": 0.8380092433186608
} | C18H23N3O5S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[5*]N1CCCCC1[13*]', '[14*]c1cc([14*])on1', ['13', '14']]... |
O=C1Nc2ccccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 | {
"ESOL (logS)": -9.280254600000003,
"LogP": 5.605000000000005,
"Molecular Weight": 409.5330000000002,
"QED": 0.5388781063032271
} | C27H27N3O | ['[7*]=C1C(=O)Nc2ccccc21', '[5*]NC(=[7*])c1ccccc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]NC(=[7*])c1ccccc1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=C1C(=O)Nc2ccccc21', '[5*]NC(=[7*])c1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(C#CCOc2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -4.974433600000002,
"LogP": 3.4739200000000032,
"Molecular Weight": 257.72,
"QED": 0.7688260988679874
} | C15H12ClNO | ['[4*]CC#Cc1cccc(C)n1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC#Cc1cccc(C)n1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']]] |
COC1CCCOC12CCN(c1ccncn1)CC2 | {
"ESOL (logS)": -3.6565442,
"LogP": 1.6410000000000002,
"Molecular Weight": 263.341,
"QED": 0.8115286592472756
} | C14H21N3O2 | ['[3*]OC', '[5*]N1CCC2(CC1)OCCCC2[15*]', '[14*]c1ccncn1'] | [['[3*]OC', '[5*]N1CCC2(CC1)OCCCC2[15*]', ['3', '15']], ['[5*]N1CCC2(CC1)OCCCC2[15*]', '[14*]c1ccncn1', ['5', '14']]] |
Cl.Cl.NCCNCc1ccc2nc(-c3ccccc3)ccc2c1 | {
"ESOL (logS)": -7.771847600000002,
"LogP": 3.793700000000002,
"Molecular Weight": 350.29300000000006,
"QED": 0.688552587812284
} | C18H21Cl2N3 | ['Cl', 'Cl', '[4*]CCN', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2cc([16*])ccc2n1', '[16*]c1ccccc1'] | [['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '16']], ['[14*]c1ccc2cc([16*])ccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOCc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C)o1 | {
"ESOL (logS)": -7.844468800000001,
"LogP": 3.163420000000002,
"Molecular Weight": 317.34100000000007,
"QED": 0.8280332034593524
} | C17H19NO5 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['... |
COc1cccc(-c2noc(COc3ccccc3Cl)n2)c1 | {
"ESOL (logS)": -7.679700800000001,
"LogP": 3.9776000000000025,
"Molecular Weight": 316.74399999999997,
"QED": 0.7123411746092468
} | C16H13ClN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1 | {
"ESOL (logS)": -7.238919400000003,
"LogP": 4.977300000000004,
"Molecular Weight": 350.8420000000001,
"QED": 0.7821222000981635
} | C18H16ClFO2S | ['CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1'] | [] |
Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12 | {
"ESOL (logS)": -8.043668400000001,
"LogP": 5.088920000000003,
"Molecular Weight": 392.52400000000006,
"QED": 0.5086130259990556
} | C23H24N2O2S | ['[16*]c1c(O)cc(C)c2[nH]c(=O)c3sccc3c12', '[16*]c1ccc([16*])cc1', '[4*]C[C@@H]([8*])C', '[5*]N(C)C'] | [['[4*]C[C@@H]([8*])C', '[5*]N(C)C', ['4', '5']], ['[4*]C[C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1c(O)cc(C)c2[nH]c(=O)c3sccc3c12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(c1cc(F)ccc1F)C1CCCN(Cc2cccn2-c2ccccn2)C1 | {
"ESOL (logS)": -8.315443200000002,
"LogP": 4.245400000000004,
"Molecular Weight": 381.42600000000004,
"QED": 0.6205257274051148
} | C22H21F2N3O | ['[6*]C([6*])=O', '[16*]c1cc(F)ccc1F', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[9*]n1cccc1[14*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[4*]C[8*]', '[9*]n1cccc1[14*]', ['8', '14']], ['[9*]n1cccc1[14*]', '[14*]c1ccccn1', ['9', '14']]] |
Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 | {
"ESOL (logS)": -6.578192800000001,
"LogP": 2.9793400000000005,
"Molecular Weight": 402.45300000000015,
"QED": 0.5328085325217161
} | C18H14N2O5S2 | ['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1SC(=S)NC1=O', '[16*]c1cc([16*])cc([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1SC(=S)NC1=O', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1cc([16*])cc([16*])c1', ['9', '16']]] |
CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC(C)(C)N1[O] | {
"ESOL (logS)": -9.352968,
"LogP": 2.466000000000001,
"Molecular Weight": 554.7400000000002,
"QED": 0.3808284804171737
} | C23H32N5O5S3 | ['[15*]C1CC(C)(C)N([O])C(C)(C)C1', '[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[15*]C1CC(C)(C)N([O])C(C)(C)C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CC(C)(C)c1ccc(S(=O)(=O)CCCO)cc1 | {
"ESOL (logS)": -5.473801399999999,
"LogP": 2.1402,
"Molecular Weight": 256.3669999999999,
"QED": 0.8976470078960533
} | C13H20O3S | ['[8*]C(C)(C)C', '[16*]c1ccc(S(=O)(=O)CCCO)cc1'] | [['[8*]C(C)(C)C', '[16*]c1ccc(S(=O)(=O)CCCO)cc1', ['8', '16']]] |
Cc1ccc(-n2nnnc2CNC(=O)C(C)C)cc1 | {
"ESOL (logS)": -4.7947802,
"LogP": 1.2429199999999996,
"Molecular Weight": 259.31300000000005,
"QED": 0.8963174495128533
} | C13H17N5O | ['[16*]c1ccc(C)cc1', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CN(C)S(=O)(=O)N1CCN(C(=O)Nc2cn[nH]c2)CC1 | {
"ESOL (logS)": -3.138960000000001,
"LogP": -0.6343999999999985,
"Molecular Weight": 302.36000000000007,
"QED": 0.7755178759911676
} | C10H18N6O3S | ['[5*]N1CCN(S(=O)(=O)N(C)C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N1CCN(S(=O)(=O)N(C)C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
CCOC(=O)C[C@H](C)CNC(=O)Nc1ccc(C)cc1C | {
"ESOL (logS)": -7.661721000000001,
"LogP": 3.014240000000002,
"Molecular Weight": 292.379,
"QED": 0.7919604432464107
} | C16H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[C@H](C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[C@H](C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[C@H](C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
CCCCc1nc2cc(NCCC)ccc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | {
"ESOL (logS)": -13.439357000000005,
"LogP": 6.096200000000006,
"Molecular Weight": 465.60500000000013,
"QED": 0.26044321442647755
} | C28H31N7 | ['[8*]CCCC', '[9*]n1c([14*])nc2cc([16*])ccc21', '[5*]N[5*]', '[4*]CCC', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nnn[nH]1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnn[nH]1', '[16*]c1ccccc1[16*]', ... |
COC(OC)(OC)C(C)(C)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.742038000000001,
"LogP": 2.8354000000000017,
"Molecular Weight": 260.28,
"QED": 0.7618613888540481
} | C13H18F2O3 | ['[3*]OC', '[4*]C([4*])([4*])C([8*])(C)C', '[3*]OC', '[3*]OC', '[16*]c1ccc(F)c(F)c1'] | [['[3*]OC', '[4*]C([4*])([4*])C([8*])(C)C', ['3', '4']], ['[3*]OC', '[4*]C([4*])([4*])C([8*])(C)C', ['3', '4']], ['[3*]OC', '[4*]C([4*])([4*])C([8*])(C)C', ['3', '4']], ['[4*]C([4*])([4*])C([8*])(C)C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1COCCCCCCCC/C=C/c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -16.993005000000004,
"LogP": 7.484400000000009,
"Molecular Weight": 507.7150000000003,
"QED": 0.28548757110919243
} | C32H45NO4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1C[C@H](O)C[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]CCCCCCCCC=[7*]', '[7*]=Cc1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@H](O)C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCCC=[7*]', ['3', '4']], ['[4*]CCCCCCCCC=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[5*]N... |
CCOC(=O)C1CCCN(C(=O)CSc2nc(C)c(C)o2)C1 | {
"ESOL (logS)": -6.544492800000001,
"LogP": 2.1852400000000003,
"Molecular Weight": 326.4180000000001,
"QED": 0.6098874595060623
} | C15H22N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)c(C)o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)o1', ['11', '14']]] |
Cc1cc(C)cc(NC(=O)C2CCCN2C(=O)Cc2cccs2)c1 | {
"ESOL (logS)": -6.8876750000000015,
"LogP": 3.5371400000000026,
"Molecular Weight": 342.464,
"QED": 0.9238225593636932
} | C19H22N2O2S | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CN1C(=O)CC(C(=O)NCC2CCC2)C1c1cccc(F)c1 | {
"ESOL (logS)": -5.9137450000000005,
"LogP": 2.2614,
"Molecular Weight": 304.36499999999995,
"QED": 0.9273857149939112
} | C17H21FN2O2 | ['[13*]C1C([15*])CC(=O)N1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccc(F)c1', ['13', '16']]] |
CCc1oc2ccccc2c1CN(C)C(=O)c1cnns1 | {
"ESOL (logS)": -6.3034072000000005,
"LogP": 3.118900000000002,
"Molecular Weight": 301.3709999999999,
"QED": 0.742621236852755
} | C15H15N3O2S | ['[8*]CC', '[14*]c1oc2ccccc2c1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[8*]CC', '[14*]c1oc2ccccc2c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', ['8', '16']]] |
Cc1cnn(Cc2ccc(C(=O)N(C)Cc3nonc3C)o2)c1 | {
"ESOL (logS)": -6.1648218,
"LogP": 1.79644,
"Molecular Weight": 315.333,
"QED": 0.7128165938002087
} | C15H17N5O3 | ['[9*]n1cc(C)cn1', '[8*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nonc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nonc1C', ['8', '14']]] |
Fc1ccccc1[C@H](C[NH2+]C1CC1)CC1CCOCC1 | {
"ESOL (logS)": -7.418658199999999,
"LogP": 2.4518000000000004,
"Molecular Weight": 278.39099999999996,
"QED": 0.8495932957004915
} | C17H25FNO+ | ['[16*]c1ccccc1F', '[4*]C[C@@H]([8*])C[8*]', '[5*][NH2+][5*]', '[15*]C1CC1', '[15*]C1CCOCC1'] | [['[4*]C[C@@H]([8*])C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[C@@H]([8*])C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[4*]C[C@@H]([8*])C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc(Cl)cc1CN(C)Cc1nnnn1-c1ccccc1 | {
"ESOL (logS)": -7.878140600000001,
"LogP": 2.9563000000000015,
"Molecular Weight": 343.81800000000004,
"QED": 0.6884150914401859
} | C17H18ClN5O | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1cccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)n1 | {
"ESOL (logS)": -8.069052800000003,
"LogP": 3.984340000000003,
"Molecular Weight": 389.5030000000002,
"QED": 0.7168060041582225
} | C23H27N5O | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Cc1ccccc1-c1noc(=O)n1CC(=O)N(C)CCC#N | {
"ESOL (logS)": -5.751765600000001,
"LogP": 1.1837999999999997,
"Molecular Weight": 300.3180000000001,
"QED": 0.8264981709500941
} | C15H16N4O3 | ['[16*]c1ccccc1C', '[9*]n1c([14*])noc1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccccc1C', ['14', '16']]] |
CCN(C(=O)c1cc(OC)ccc1O)C1CCCC1 | {
"ESOL (logS)": -5.936154400000001,
"LogP": 2.805500000000001,
"Molecular Weight": 263.337,
"QED": 0.9083802322568729
} | C15H21NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[3*]OC', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
COc1cc(C)c(Cl)c(C)c1S(=O)(=O)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -5.693661000000001,
"LogP": 2.7633400000000012,
"Molecular Weight": 347.86400000000015,
"QED": 0.8432628504380991
} | C15H22ClNO4S | ['[3*]OC', '[12*]S(=O)(=O)c1c([16*])cc(C)c(Cl)c1C', '[5*]N1CC(C)OC(C)C1'] | [['[3*]OC', '[12*]S(=O)(=O)c1c([16*])cc(C)c(Cl)c1C', ['3', '16']], ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1c([16*])cc(C)c(Cl)c1C', ['5', '12']]] |
N#Cc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 | {
"ESOL (logS)": -8.042218000000002,
"LogP": 2.783480000000001,
"Molecular Weight": 398.4880000000003,
"QED": 0.7789244141527194
} | C20H22N4O3S | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Cc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCCN(C)C)s3)[nH]c2=O)cc1 | {
"ESOL (logS)": -7.4811062,
"LogP": 1.7444199999999996,
"Molecular Weight": 413.56800000000015,
"QED": 0.604334555664383
} | C21H23N3O2S2 | ['[14*]c1ccc(/C=c2\\[nH]c(=O)/c(=C/c3ccc(C)cc3)[nH]c2=O)s1', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc(/C=c2\\[nH]c(=O)/c(=C/c3ccc(C)cc3)[nH]c2=O)s1', ['11', '14']]] |
C/C(=C\c1ccc(OCCN2CCOCC2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C | {
"ESOL (logS)": -10.744016200000004,
"LogP": 6.307100000000007,
"Molecular Weight": 433.63600000000025,
"QED": 0.498559175037691
} | C29H39NO2 | ['[7*]=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[7*]=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
CCN(CC)C(=O)c1ccccc1NC(=O)N1CCCC2CCCC21 | {
"ESOL (logS)": -7.229470200000003,
"LogP": 3.9650000000000025,
"Molecular Weight": 343.47100000000023,
"QED": 0.899325121703258
} | C20H29N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC2CCCC21'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2CCCC21', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]... |
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