smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1 | {
"ESOL (logS)": -9.955156600000002,
"LogP": 4.8582000000000045,
"Molecular Weight": 485.5630000000002,
"QED": 0.39043935218163484
} | C28H28FN5O2 | ['[10*]N1CCOC1=O', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])c2cc([16*])ccc21', '[16*]c1ccc(F)cc1', '[14*]c1ncccn1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[9*]n1cc([16*])c2cc([16*])ccc21', '[16*]c1ccc(F)cc1', ['9', '16']], ['[14*]c1ncccn1', '[9*]n1cc([16*])c2cc([16*])ccc21', ['14', '16']], ['[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])c2cc([16*])ccc21', ['15', '16']]] |
CC1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1 | {
"ESOL (logS)": -5.7573922,
"LogP": 2.2251000000000003,
"Molecular Weight": 325.4160000000001,
"QED": 0.9003061286438675
} | C18H23N5O | ['[5*]N1CCC(C)CC1', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[14*]c1ncc([16*])c(N)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(S(=O)(=O)NCc2cccs2)cc1 | {
"ESOL (logS)": -7.4478252000000005,
"LogP": 2.625300000000001,
"Molecular Weight": 297.401,
"QED": 0.8914702331954295
} | C13H15NO3S2 | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1noc(C(F)(F)F)c1C(=O)NCCc1ccccc1F | {
"ESOL (logS)": -6.4582294000000005,
"LogP": 3.1134200000000014,
"Molecular Weight": 316.254,
"QED": 0.881894658310825
} | C14H12F4N2O2 | ['[14*]c1onc(C)c1[16*]', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F'] | [['[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(F)(F)F', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCC[C@@H](Cc1ccccc1)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O | {
"ESOL (logS)": -8.701458200000001,
"LogP": 3.9266000000000023,
"Molecular Weight": 367.37100000000004,
"QED": 0.7237985717746187
} | C18H20F3N3O2 | ['[4*][C@H](C[8*])CCC', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', ['5', '16']], ['[4*][C@H](C[8*])CCC', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1c[nH]c(=O)c([16*])c1', ['8', '16']]] |
COc1nc2c(cc1C(=O)NC1CCCc3sc(C)nc31)CCC2 | {
"ESOL (logS)": -5.778671000000002,
"LogP": 3.151220000000002,
"Molecular Weight": 343.45200000000017,
"QED": 0.9297175427278692
} | C18H21N3O2S | ['[3*]OC', '[14*]c1nc2c(cc1[16*])CCC2', '[1*]C([6*])=O', '[5*]NC1CCCc2sc(C)nc21'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2sc(C)nc21', ['1', '5']], ['[3*]OC', '[14*]c1nc2c(cc1[16*])CCC2', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c(cc1[16*])CCC2', ['6', '16']]] |
Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)CC(C)C | {
"ESOL (logS)": -9.641104400000003,
"LogP": 4.163120000000002,
"Molecular Weight": 407.47400000000016,
"QED": 0.6127524674157937
} | C22H25N5O3 | ['[16*]c1ccc(C)c([16*])c1', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cn2n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cn2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cn2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*... |
Cc1cc(N2CC=CCC2)nc(NC(=N)Nc2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -6.0315695,
"LogP": 3.6634900000000012,
"Molecular Weight": 342.8340000000001,
"QED": 0.4505401558673847
} | C17H19ClN6 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N1CC=CCC1', '[5*]NC(=N)N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CC=CCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]NC(=N)N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]NC(=N)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
COc1ccc(F)cc1C(=O)CNC(=O)C1CC1 | {
"ESOL (logS)": -5.8060094,
"LogP": 1.5432,
"Molecular Weight": 251.25699999999995,
"QED": 0.8075745212326383
} | C13H14FNO3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']]] |
Cc1n[nH]c(C)c1CCCN(C)C(=O)c1cccs1 | {
"ESOL (logS)": -6.755325800000001,
"LogP": 2.792840000000001,
"Molecular Weight": 277.393,
"QED": 0.9132788704563596
} | C14H19N3OS | ['[16*]c1c(C)n[nH]c1C', '[4*]CCC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
COc1ccc(C(=O)C2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1 | {
"ESOL (logS)": -5.9150678,
"LogP": 2.1186,
"Molecular Weight": 340.3790000000001,
"QED": 0.8648019001213822
} | C19H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']]] |
CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(C)=O)C(Cl)(Cl)Cl | {
"ESOL (logS)": -9.566455000000001,
"LogP": 4.836100000000003,
"Molecular Weight": 435.7600000000001,
"QED": 0.38707028272051264
} | C17H17Cl3N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1scc([16*])c1[16*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1scc([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1scc([16*]... |
COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1 | {
"ESOL (logS)": -11.894981000000001,
"LogP": 3.0226000000000024,
"Molecular Weight": 560.7650000000001,
"QED": 0.43664043941207054
} | C28H44N6O4S | ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C(C)C', '[5*]N1CCS(=O)(=O)CC1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc([16*])... |
COc1ccc2ccn(CC(=O)NCc3cccc(C)c3)c(=O)c2c1 | {
"ESOL (logS)": -6.9556238000000015,
"LogP": 2.634920000000001,
"Molecular Weight": 336.3910000000001,
"QED": 0.7790700820974832
} | C20H20N2O3 | ['[3*]OC', '[9*]n1ccc2ccc([16*])cc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ccc2ccc([16*])cc2c1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc([16*])cc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CSc1cccc(NC(=O)COc2cccc3cccnc23)c1 | {
"ESOL (logS)": -7.7250570000000005,
"LogP": 3.9742000000000024,
"Molecular Weight": 324.405,
"QED": 0.7214680493390199
} | C18H16N2O2S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CC1=C2[C@H]3OC(=O)C4(C[C@H](c5ccc(F)c(Br)c5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O | {
"ESOL (logS)": -8.112633600000006,
"LogP": 6.007100000000006,
"Molecular Weight": 538.4130000000002,
"QED": 0.4389933045413453
} | C28H25BrFNO4 | ['[13*][C@H]1CC2(ON1c1ccccc1)C(=O)O[C@@H]1C3=C(C)C(=O)C=C[C@]3(C)CC[C@H]12', '[16*]c1ccc(F)c(Br)c1'] | [['[13*][C@H]1CC2(ON1c1ccccc1)C(=O)O[C@@H]1C3=C(C)C(=O)C=C[C@]3(C)CC[C@H]12', '[16*]c1ccc(F)c(Br)c1', ['13', '16']]] |
FC(F)n1ccnc1CN1CCc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -5.9066002000000015,
"LogP": 3.4899000000000022,
"Molecular Weight": 297.73600000000005,
"QED": 0.8645400308221793
} | C14H14ClF2N3 | ['[8*]C(F)F', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2ccc(Cl)cc2C1', ['4', '5']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
CCOC(=O)C1N=C(C)C(CCC(=O)NC(C)(C)C)=C1C | {
"ESOL (logS)": -6.549769000000001,
"LogP": 2.404000000000001,
"Molecular Weight": 294.39500000000004,
"QED": 0.7916904780396771
} | C16H26N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[1*]C(=O)CCC1=C(C)C([13*])N=C1C', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC1=C(C)C([13*])N=C1C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[1*]C(=O)CCC1=C(C)C([13*])N=C1C', ['6', '13']]] |
CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -11.297106000000005,
"LogP": 5.355200000000005,
"Molecular Weight": 532.1500000000003,
"QED": 0.5041870356325711
} | C28H38ClN3O3S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cccc(Cl)c1', ['5', '12']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[5*]N[C@@H]1CCCc2cc([16*])... |
Cc1cc(NC(=O)NCc2csc(-c3ccccc3)n2)no1 | {
"ESOL (logS)": -6.446872600000001,
"LogP": 3.4282200000000014,
"Molecular Weight": 314.37000000000006,
"QED": 0.7729135749233467
} | C15H14N4O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)C1CCCN(C(=O)c2ccc(CC)s2)C1 | {
"ESOL (logS)": -6.0847588,
"LogP": 2.7258000000000013,
"Molecular Weight": 295.404,
"QED": 0.8024221619612901
} | C15H21NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']]] |
CCC1Nc2cc(C)ccc2N(CC(=O)OC)C1=O | {
"ESOL (logS)": -4.430541399999999,
"LogP": 1.7051199999999997,
"Molecular Weight": 262.30899999999997,
"QED": 0.8423771755141727
} | C14H18N2O3 | ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Nc2cc(C)ccc21', '[3*]OC'] | [['[1*]C(=O)CN1C(=O)C([13*])Nc2cc(C)ccc21', '[3*]OC', ['1', '3']], ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Nc2cc(C)ccc21', ['8', '13']]] |
COCCN(CC(C)C)C(=O)Nc1ccc(-n2cnnn2)c(C)c1 | {
"ESOL (logS)": -7.946352200000001,
"LogP": 2.1070200000000003,
"Molecular Weight": 332.4080000000001,
"QED": 0.8391229174571737
} | C16H24N6O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c(C)... |
CN(C)c1n/c(=N/c2cccc(Cl)c2)ss1 | {
"ESOL (logS)": -4.663679600000002,
"LogP": 3.1564000000000023,
"Molecular Weight": 271.798,
"QED": 0.7852619679554446
} | C10H10ClN3S2 | ['[5*]N(C)C', '[14*]c1n/c(=N/c2cccc(Cl)c2)ss1'] | [['[5*]N(C)C', '[14*]c1n/c(=N/c2cccc(Cl)c2)ss1', ['5', '14']]] |
Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)CC2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1 | {
"ESOL (logS)": -14.844347600000003,
"LogP": 3.894800000000002,
"Molecular Weight": 589.7780000000004,
"QED": 0.26018507886314857
} | C30H44FN5O4S | ['[16*]c1ccc(N)cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', '[5*]N[5*]', '[4*][C@@H](C[8*])CO', '[15*]C1CCCCC1', '[5*]N1CCC([15*])CC1', '[8*]CCF'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '16']], ['[4*][C@@H](C[8*])CO', '[1... |
CCC1COCCN1CC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.495162199999999,
"LogP": 2.1192,
"Molecular Weight": 251.301,
"QED": 0.7676448321304249
} | C14H18FNO2 | ['[8*]CC', '[5*]N1CCOCC1[13*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CC([6*])=O', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CCc1csc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12 | {
"ESOL (logS)": -8.200711600000002,
"LogP": 5.729200000000004,
"Molecular Weight": 363.43800000000005,
"QED": 0.4859807184638272
} | C21H17NO3S | ['[8*]CC', '[16*]c1c(O)nc2scc([16*])c2c1O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CC', '[16*]c1c(O)nc2scc([16*])c2c1O', ['8', '16']], ['[16*]c1c(O)nc2scc([16*])c2c1O', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccc(C)nn3)c(=O)n(C)n2)nc1 | {
"ESOL (logS)": -8.940924,
"LogP": 2.0769199999999994,
"Molecular Weight": 408.4620000000001,
"QED": 0.6041407083762088
} | C21H24N6O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[15*][C@H]1C[C@@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cc([16*])c(=O)n(C)n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)nn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c(=O)n(C)n1', ['3', '14']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(=O)n(C)n1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)nn1', ['8', '14']], ['[4*]C[8*]', '[15*][C@H... |
CS(=O)(=O)N1CCc2cc(-c3cn4ccccc4n3)ccc21 | {
"ESOL (logS)": -4.462710400000001,
"LogP": 2.3233999999999995,
"Molecular Weight": 313.3820000000001,
"QED": 0.7294199442346276
} | C16H15N3O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCc2cc([16*])ccc21', '[14*]c1cn2ccccc2n1'] | [['[5*]N1CCc2cc([16*])ccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[14*]c1cn2ccccc2n1', '[5*]N1CCc2cc([16*])ccc21', ['14', '16']]] |
COc1ccccc1C(CNS(=O)(=O)c1cn(C)cn1)OC | {
"ESOL (logS)": -7.265079,
"LogP": 1.0946999999999998,
"Molecular Weight": 325.39000000000004,
"QED": 0.8239789703430753
} | C14H19N3O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(O)c1ccc(C(=O)/C(=C\c2ccc(O)c(Br)c2)SCc2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -12.289900400000004,
"LogP": 6.772600000000004,
"Molecular Weight": 548.2520000000002,
"QED": 0.25192997132226996
} | C23H16Br2O4S | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc(O)c(Br)c1', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[6*]C(=O)C(=[7*])S[11*]', ['4', '11']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C(=[7*])S[11*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc(O)c(Br)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)NC(C)(C)C | {
"ESOL (logS)": -4.301226999999999,
"LogP": 1.5712999999999993,
"Molecular Weight": 276.34000000000003,
"QED": 0.6857058216123852
} | C14H20N4O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']]] |
COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C | {
"ESOL (logS)": -5.710358599999999,
"LogP": 1.2252999999999996,
"Molecular Weight": 321.35800000000006,
"QED": 0.6352792614200433
} | C14H15N3O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(O)cc(=O)n1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(O)cc(=O)n1C', ['11', '14']]] |
O=C(Cc1cn(CNc2ccnc3cc(Cl)ccc23)nn1)N1CCOCC1 | {
"ESOL (logS)": -6.639304600000001,
"LogP": 1.9505999999999997,
"Molecular Weight": 386.84300000000025,
"QED": 0.7210188605688337
} | C18H19ClN6O2 | ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[5*]NC[8*]', '[16*]c1ccnc2cc(Cl)ccc12', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[5*]NC[8*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[5*]NC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
COc1ccc(N(CC(=O)NCCC[Te]c2ccccc2)C(=O)CCSC2=C(C)C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -16.049730800000003,
"LogP": 4.459000000000003,
"Molecular Weight": 684.2840000000001,
"QED": 0.21146552775537208
} | C32H32N2O5STe | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[Te]c1ccccc1', '[1*]C(=O)CC[4*]', '[11*]SC1=C(C)C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[Te]c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]SC1=C(C)C(=O)c2ccccc2C1=O', ['4', '11']], ['[5... |
C#CCN(Cc1ccc(F)cc1)C(=O)NCCNC(=O)C1CC1 | {
"ESOL (logS)": -7.6665778,
"LogP": 1.4966999999999997,
"Molecular Weight": 317.3640000000001,
"QED": 0.5912293091291321
} | C17H20FN3O2 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(... |
CN(CC1CCN(C(=O)OC(C)(C)C)C1)c1ncc(Cl)cn1 | {
"ESOL (logS)": -5.5349496,
"LogP": 2.823200000000001,
"Molecular Weight": 326.82800000000003,
"QED": 0.8544931053581971
} | C15H23ClN4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1ncc(Cl)cn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc(Cl)cn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
CC(=O)NCCNC(=O)c1cnc(-c2ccccc2Cl)s1 | {
"ESOL (logS)": -6.6191130000000005,
"LogP": 2.3293999999999997,
"Molecular Weight": 323.80500000000006,
"QED": 0.8295694009945593
} | C14H14ClN3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1ccc(NCCC(=O)c2cccs2)cc1C | {
"ESOL (logS)": -7.435518000000002,
"LogP": 4.049840000000002,
"Molecular Weight": 259.374,
"QED": 0.8206945038318667
} | C15H17NOS | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[4*]CCC([6*])=O', '[14*]c1cccs1'] | [['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]CCC([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
O=c1cc(C(F)(F)F)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12 | {
"ESOL (logS)": -4.8168876,
"LogP": 3.7272000000000007,
"Molecular Weight": 347.218,
"QED": 0.6822417064428649
} | C14H7F6N3O | ['[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', '[8*]C(F)(F)F', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', ['8', '14']], ['[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
c1cc2ccc3ncc(-c4ccc(-c5ccn[nH]5)cc4)cc3c2cn1 | {
"ESOL (logS)": -6.103963200000003,
"LogP": 4.840100000000003,
"Molecular Weight": 322.3710000000001,
"QED": 0.47311646036338384
} | C21H14N4 | ['[16*]c1cnc2ccc3ccncc3c2c1', '[16*]c1ccc([16*])cc1', '[14*]c1ccn[nH]1'] | [['[14*]c1ccn[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1cnc2ccc3ccncc3c2c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O | {
"ESOL (logS)": -52.40896110000004,
"LogP": -6.6480299999999355,
"Molecular Weight": 1873.1000000000013,
"QED": 0.016629074229771043
} | C82H133N23O27 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)... |
CN(Cc1ccco1)C(=O)CSc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.496635200000002,
"LogP": 3.6837000000000026,
"Molecular Weight": 295.79099999999994,
"QED": 0.7890093928040794
} | C14H14ClNO2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
COc1cc(C2CN(C(=O)c3cc(OCCO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1 | {
"ESOL (logS)": -12.339352400000005,
"LogP": 4.157300000000004,
"Molecular Weight": 474.5570000000003,
"QED": 0.47537722547810357
} | C28H30N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]CCO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14... |
CNC(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1 | {
"ESOL (logS)": -5.5370222,
"LogP": 1.702,
"Molecular Weight": 332.38100000000003,
"QED": 0.8911805282617761
} | C16H16N2O4S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']]] |
C=C1[C@@H](OC(=O)C(C)(C)[C@H](C)O)C[C@H]2C[C@@H]1[C@]21C[C@]2(C[C@H](C)C(=O)O2)O[C@H]1OCC1=C(/C=C/CCCCC)[C@@H](O)[C@@H]2O[C@@]23C[C@H](O)C(C)(C)O[C@@H]13 | {
"ESOL (logS)": -14.514541600000005,
"LogP": 4.803500000000005,
"Molecular Weight": 714.8930000000004,
"QED": 0.1170890301937495
} | C40H58O11 | ['[13*][C@@H]1O[C@@]2(C[C@H](C)C(=O)O2)C[C@@]12[C@H]1C[C@H]([15*])C(=C)[C@@H]2C1', '[3*]O[3*]', '[1*]C(=O)C(C)(C)[C@H](C)O', '[3*]O[3*]', '[4*]CC1=C(C=[7*])[C@@H](O)[C@@H]2O[C@@]23C[C@H](O)C(C)(C)O[C@@H]13', '[7*]=CCCCCC'] | [['[1*]C(=O)C(C)(C)[C@H](C)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=C(C=[7*])[C@@H](O)[C@@H]2O[C@@]23C[C@H](O)C(C)(C)O[C@@H]13', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@]2(C[C@H](C)C(=O)O2)C[C@@]12[C@H]1C[C@H]([15*])C(=C)[C@@H]2C1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@]2(C[C@H](C)C(=O)O2)C[C@... |
CCN(C(=O)NC[C@H]1COc2ccccc2O1)[C@@H](C)c1cccc(OC)c1 | {
"ESOL (logS)": -8.532234800000001,
"LogP": 3.6277000000000026,
"Molecular Weight": 370.4490000000001,
"QED": 0.8435740005832522
} | C21H26N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1COc2ccccc2O1', '[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1COc2ccccc2O1',... |
Cc1nc(-c2ccsc2)sc1C(=O)N(C)CCOCC1CC1 | {
"ESOL (logS)": -9.093719000000002,
"LogP": 3.678620000000003,
"Molecular Weight": 336.48200000000014,
"QED": 0.7244670361800678
} | C16H20N2O2S2 | ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccsc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccsc1', ['14... |
CC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O | {
"ESOL (logS)": -4.733115,
"LogP": 1.0752000000000002,
"Molecular Weight": 298.345,
"QED": 0.7307713844323535
} | C11H10N2O4S2 | ['[4*]CC(C)=O', '[11*]S[11*]', '[14*]c1sc2c(O)cc(=O)[nH]c2c1[16*]', '[6*]C(N)=O'] | [['[4*]CC(C)=O', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[14*]c1sc2c(O)cc(=O)[nH]c2c1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1sc2c(O)cc(=O)[nH]c2c1[16*]', ['11', '14']]] |
COCCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 | {
"ESOL (logS)": -13.135552200000006,
"LogP": 5.168620000000005,
"Molecular Weight": 489.56800000000027,
"QED": 0.22191738445844802
} | C29H31NO6 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[6*]C(=O)CC(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1ccc(C)o1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)CC(C)C', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', ['6', '15']], ['[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[16*]c... |
CC1CN(C(=O)C(C)N2CCN(c3ccccc3Cl)CC2)CC(C)O1 | {
"ESOL (logS)": -5.63098,
"LogP": 2.4863,
"Molecular Weight": 365.90500000000014,
"QED": 0.8241357131686224
} | C19H28ClN3O2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']]] |
Cn1cc(N2CCCC(N3CCN(C(=O)C4CCC4)CC3)C2=O)cn1 | {
"ESOL (logS)": -4.4134454000000005,
"LogP": 0.8597999999999999,
"Molecular Weight": 345.4470000000001,
"QED": 0.8151852316152162
} | C18H27N5O2 | ['[16*]c1cnn(C)c1', '[10*]N1CCCC([15*])C1=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[10*]N1CCCC([15*])C1=O', '[16*]c1cnn(C)c1', ['10', '16']]] |
CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -10.481443200000001,
"LogP": 4.174700000000002,
"Molecular Weight": 422.4810000000001,
"QED": 0.5020740359842992
} | C24H26N2O5 | ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1[14*]', '[8*]C(C)(C)O', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1c([14*])nc([14*])c1[14*]', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '9']], ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '14']], ['[8*]C(C)(C)O', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*... |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nccs1 | {
"ESOL (logS)": -6.7994922,
"LogP": 4.665620000000001,
"Molecular Weight": 354.218,
"QED": 0.7424423063092378
} | C14H9Cl2N3O2S | ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', '[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', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', ['14', '16']]] |
Cc1cccc(CN(C(=O)COc2cccc(C(N)=O)c2)C2CC2)c1 | {
"ESOL (logS)": -8.532393,
"LogP": 2.663920000000001,
"Molecular Weight": 338.4070000000001,
"QED": 0.8434044582873925
} | C20H22N2O3 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc... |
CC(=O)Nc1cc(C(=O)NCc2cccs2)nn1-c1ccccc1 | {
"ESOL (logS)": -6.966515600000001,
"LogP": 2.8222000000000014,
"Molecular Weight": 340.408,
"QED": 0.7497416561812553
} | C17H16N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1... |
COc1ccc(C(C)NC(=O)Cc2ccc(F)c(F)c2)c(OC)c1 | {
"ESOL (logS)": -8.238367000000002,
"LogP": 3.401900000000002,
"Molecular Weight": 335.35,
"QED": 0.8800425406756411
} | C18H19F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[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']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1nc(COC[C@@H]2CCC[C@@]23CNCCO3)cs1.Cl.Cl | {
"ESOL (logS)": -6.478416800000001,
"LogP": 2.9704200000000016,
"Molecular Weight": 355.33099999999996,
"QED": 0.9019160571899842
} | C14H24Cl2N2O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1CCC[C@@]12CNCCO2', 'Cl', 'Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[15*][C@@H]1CCC[C@@]12CNCCO2', ['8', '15']]] |
Cc1ccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1 | {
"ESOL (logS)": -7.599193600000001,
"LogP": 5.271220000000003,
"Molecular Weight": 400.37500000000006,
"QED": 0.4759181308511575
} | C22H16F4N2O | ['[16*]c1ccc(C)cc1', '[8*]C([8*])(O)C(F)(F)F', '[9*]n1ncc2cc([16*])ccc21', '[16*]c1ccc(F)cc1'] | [['[8*]C([8*])(O)C(F)(F)F', '[16*]c1ccc(C)cc1', ['8', '16']], ['[8*]C([8*])(O)C(F)(F)F', '[9*]n1ncc2cc([16*])ccc21', ['8', '16']], ['[9*]n1ncc2cc([16*])ccc21', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1cccc(-c2nnc(NC(=O)c3ccc(C#N)cc3)o2)c1 | {
"ESOL (logS)": -6.131493000000001,
"LogP": 2.869180000000001,
"Molecular Weight": 320.308,
"QED": 0.7928860673996831
} | C17H12N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1nnc(S(=O)(=O)Cc2cccc(F)c2)n1Cc1ccccc1 | {
"ESOL (logS)": -7.082600400000001,
"LogP": 2.747820000000001,
"Molecular Weight": 345.39900000000006,
"QED": 0.7131465676175615
} | C17H16FN3O2S | ['[8*]CS(=O)(=O)c1nnc(C)n1[9*]', '[16*]c1cccc(F)c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[8*]CS(=O)(=O)c1nnc(C)n1[9*]', ['8', '9']], ['[8*]CS(=O)(=O)c1nnc(C)n1[9*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NNCc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -11.704881400000001,
"LogP": 3.4419000000000013,
"Molecular Weight": 455.56200000000024,
"QED": 0.23701795117891244
} | C27H29N5O2 | ['[1*]C(=O)NNC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)NNC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)NNC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]CC[8... |
CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 | {
"ESOL (logS)": -11.591297400000002,
"LogP": 4.216600000000002,
"Molecular Weight": 456.5870000000001,
"QED": 0.47046942053061075
} | C24H29FN4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]NC(=S)N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', '[3*]OC', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[5*]NC(=S)N([5*])... |
Cc1nc(NC(=O)Cc2ccc(F)cc2)ccc1N | {
"ESOL (logS)": -4.781848399999999,
"LogP": 2.29252,
"Molecular Weight": 259.284,
"QED": 0.8882302292862427
} | C14H14FN3O | ['[14*]c1ccc(N)c(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(N)c(C)n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(CNC(=O)c1ccccc1)Nc1cccc(O)c1 | {
"ESOL (logS)": -5.1890266,
"LogP": 1.7607,
"Molecular Weight": 270.288,
"QED": 0.7917772227547771
} | C15H14N2O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cccc(C)c1-n1nnnc1CS(=O)(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -5.6411984,
"LogP": 1.95864,
"Molecular Weight": 344.3960000000001,
"QED": 0.7767520988648053
} | C16H16N4O3S | ['[16*]c1c(C)cccc1C', '[9*]n1nnnc1[14*]', '[8*]CS(=O)(=O)c1ccc(O)cc1'] | [['[8*]CS(=O)(=O)c1ccc(O)cc1', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1c(C)cccc1C', ['9', '16']]] |
Cc1cnc(C(=O)Nc2ccccc2C(F)(F)F)cn1 | {
"ESOL (logS)": -4.7250250000000005,
"LogP": 3.056120000000001,
"Molecular Weight": 281.23699999999997,
"QED": 0.9200348742317512
} | C13H10F3N3O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cn1ccnc1C(NC(=O)c1cnc(O)cn1)C1CC1 | {
"ESOL (logS)": -4.4684192000000005,
"LogP": 0.7967999999999998,
"Molecular Weight": 273.2960000000001,
"QED": 0.8590032948872155
} | C13H15N5O2 | ['[14*]c1nccn1C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(O)cn1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(O)cn1', ['6', '14']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc2ccc(OC(=O)CN(C)S(C)(=O)=O)cc2c1 | {
"ESOL (logS)": -6.2513700000000005,
"LogP": 1.6452000000000002,
"Molecular Weight": 323.37,
"QED": 0.6177364141398922
} | C15H17NO5S | ['[3*]OC', '[16*]c1ccc2ccc([16*])cc2c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc2ccc([16*])cc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccc([16*])cc2c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']]] |
C1=C(CN2CC[C@@H](C[NH+]3CCCC3)C2)COc2ccccc21 | {
"ESOL (logS)": -5.3802056,
"LogP": 1.463,
"Molecular Weight": 299.43799999999993,
"QED": 0.9064717351169637
} | C19H27N2O+ | ['[4*]CC1=Cc2ccccc2OC1', '[5*]N1CC[C@@H]([15*])C1', '[4*]C[8*]', '[5*][NH+]1CCCC1'] | [['[4*]CC1=Cc2ccccc2OC1', '[5*]N1CC[C@@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@@H]([15*])C1', ['8', '15']]] |
O=C1c2ccccc2C(=O)c2cc(-n3cnc4n[nH]c(Nc5ccccc5)c4c3=O)ccc21 | {
"ESOL (logS)": -6.4387614000000015,
"LogP": 3.6278000000000006,
"Molecular Weight": 433.42700000000013,
"QED": 0.4411136891212765
} | C25H15N5O3 | ['[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O', '[9*]n1cnc2n[nH]c([14*])c2c1=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1cnc2n[nH]c([14*])c2c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1cnc2n[nH]c([14*])c2c1=O', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O', ['9', '16']]] |
COc1nccnc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -9.117015400000003,
"LogP": 3.9351800000000035,
"Molecular Weight": 465.46000000000026,
"QED": 0.5886435908834502
} | C24H21F2N5O3 | ['[3*]OC', '[14*]c1nccnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[1*]C(... |
CCCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1 | {
"ESOL (logS)": -10.578826200000004,
"LogP": 4.342900000000003,
"Molecular Weight": 378.51600000000013,
"QED": 0.671364252318646
} | C24H30N2O2 | ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]NC1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1ccc(O)cc1)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -5.258207800000001,
"LogP": 2.9525000000000015,
"Molecular Weight": 290.34399999999994,
"QED": 0.8525262282601774
} | C14H14N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
CCCn1c(C)cc(C(=O)CSc2nc(C)cc(N)n2)c1C | {
"ESOL (logS)": -7.789818,
"LogP": 3.170560000000001,
"Molecular Weight": 318.446,
"QED": 0.5029023233433231
} | C16H22N4OS | ['[8*]CCC', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nc(C)cc(N)n1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CCC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1nc(C)cc(N)n1', ['11', '14']]] |
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F | {
"ESOL (logS)": -9.137422400000002,
"LogP": 4.242980000000002,
"Molecular Weight": 437.4750000000001,
"QED": 0.48745217248746536
} | C22H17F2N5OS | ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[14*]c1csc([14*])n1', '[16*]c1ccc(C#N)cc1', '[9*]n1cncn1', '[16*]c1cc(F)ccc1F'] | [['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[9*]n1cncn1', ['8', '9']], ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[16*]c1cc(F)ccc1F', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
CC(=O)Nc1ccc(-c2cc(CO)nn2CCO)cc1 | {
"ESOL (logS)": -5.3445626,
"LogP": 0.9930999999999999,
"Molecular Weight": 275.30799999999994,
"QED": 0.759180464044337
} | C14H17N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc1[14*]', '[8*]CO', '[8*]CCO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCO', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(C(C)NCC(=O)Nc2ccc(Cl)c(C)c2)cn1 | {
"ESOL (logS)": -7.474402200000001,
"LogP": 3.641140000000001,
"Molecular Weight": 317.82000000000005,
"QED": 0.8848801604473608
} | C17H20ClN3O | ['[16*]c1ccc(C)nc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(C)c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)nc1', ['8', '16']]] |
CCOc1ccccc1NC(=O)NCc1cc(Cl)ccn1 | {
"ESOL (logS)": -7.2826450000000005,
"LogP": 3.455400000000001,
"Molecular Weight": 305.765,
"QED": 0.8889664343032682
} | C15H16ClN3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Cl)ccn1'] | [['[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']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(Cl)ccn1', ['8', '14']]] |
CC(C)(C)Oc1cc(CNC(=O)Cc2cn3ccsc3n2)ccn1 | {
"ESOL (logS)": -6.994538000000001,
"LogP": 2.827000000000001,
"Molecular Weight": 344.44,
"QED": 0.7726609098818104
} | C17H20N4O2S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CCN(CC(=O)NCc1ccoc1)c1ccccc1 | {
"ESOL (logS)": -7.1436392,
"LogP": 2.4223,
"Molecular Weight": 258.321,
"QED": 0.8651628984383745
} | C15H18N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
N#Cc1ccc(CN2C(=O)COc3cccc(N)c32)cc1 | {
"ESOL (logS)": -4.023284199999999,
"LogP": 2.06608,
"Molecular Weight": 279.299,
"QED": 0.8533328407512405
} | C16H13N3O2 | ['[16*]c1ccc(C#N)cc1', '[8*]CN1C(=O)COc2cccc(N)c21'] | [['[8*]CN1C(=O)COc2cccc(N)c21', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F | {
"ESOL (logS)": -8.0817006,
"LogP": 2.3968999999999996,
"Molecular Weight": 465.42800000000017,
"QED": 0.6046182644586917
} | C22H22F3N3O5 | ['[1*]C(=O)C[8*]', '[13*][C@H]1C[C@@H]2c3cc([16*])ccc3O[C@@H]2[C@@H]([13*])O1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[8*]CO', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@H]1C[C@@H]2c3cc([16*])ccc3O[C@@H]2[C@@H]([13*])O1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[13*][C@H]1C[C@@H]2c3cc([16*... |
O=C(c1cccc(F)c1)N1CC2OCCN(c3cccnc3)C2C1 | {
"ESOL (logS)": -4.3144408,
"LogP": 1.9504999999999997,
"Molecular Weight": 327.359,
"QED": 0.8457484790891808
} | C18H18FN3O2 | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[5*]N1CC2OCCN([5*])C2C1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CC2OCCN([5*])C2C1', ['1', '5']], ['[5*]N1CC2OCCN([5*])C2C1', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Cc1cccc(CN2CCSc3ccc(N)cc32)c1 | {
"ESOL (logS)": -5.056883800000001,
"LogP": 3.6895200000000026,
"Molecular Weight": 270.401,
"QED": 0.8439131871070931
} | C16H18N2S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N1CCSc2ccc(N)cc21'] | [['[4*]C[8*]', '[5*]N1CCSc2ccc(N)cc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CNc1ccc(C(=O)N(C)Cc2cnn(C)c2)cc1 | {
"ESOL (logS)": -5.164035,
"LogP": 1.734,
"Molecular Weight": 258.325,
"QED": 0.9083646662790591
} | C14H18N4O | ['[5*]NC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cn1cc(C(=O)Nc2ccccc2N2CCNC(=O)C2)nn1 | {
"ESOL (logS)": -3.3962643999999997,
"LogP": 0.003599999999999437,
"Molecular Weight": 300.32200000000006,
"QED": 0.832451508495366
} | C14H16N6O2 | ['[14*]c1cn(C)nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCNC(=O)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn(C)nn1', ['6', '14']]] |
CC(=O)Nc1ccc(C)c(C(O)(C(F)(F)F)C(F)(F)F)c1 | {
"ESOL (logS)": -5.0676612,
"LogP": 3.265620000000001,
"Molecular Weight": 315.2129999999999,
"QED": 0.8230941239124392
} | C12H11F6NO2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
COc1ccccc1CNC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O | {
"ESOL (logS)": -5.465809999999999,
"LogP": -0.455,
"Molecular Weight": 333.3,
"QED": 0.6135727738326578
} | C15H15N3O6 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c[nH]c(=O)[nH]c1=O'] | [['[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']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(=O)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', [... |
CC(C)Oc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1C1CCCCC1)C2=O | {
"ESOL (logS)": -9.585573200000002,
"LogP": 4.527600000000004,
"Molecular Weight": 459.5460000000003,
"QED": 0.5061554815476074
} | C27H29N3O4 | ['[4*]C(C)C', '[3*]O[3*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', '[8*]CC[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', ['3', '16']], ['[8*]CC[8*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', ['8', '10']], ['[8*]CC[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CCCCC1', ['9', '15']]] |
COc1ccc2ccn(CC(=O)NC(C)C(C)C)c(=O)c2c1 | {
"ESOL (logS)": -6.4523228,
"LogP": 2.1708,
"Molecular Weight": 302.374,
"QED": 0.9205616481501506
} | C17H22N2O3 | ['[3*]OC', '[9*]n1ccc2ccc([16*])cc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ccc2ccc([16*])cc2c1=O', ['3', '16']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc([16*])cc2c1=O', ['8', '9']]] |
COC(=O)C(NS(=O)(=O)c1cc(F)ccc1Cl)C(C)(C)C | {
"ESOL (logS)": -6.041773,
"LogP": 2.3450999999999995,
"Molecular Weight": 337.80000000000007,
"QED": 0.8559045707479959
} | C13H17ClFNO4S | ['[3*]OC', '[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1Cl'] | [['[1*]C(=O)C([4*])C(C)(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1Cl', ['5', '12']]] |
Cn1nc(C(C)(C)C)c(NC(=O)c2sccc2Cl)c1C(C)(C)C | {
"ESOL (logS)": -6.3231468000000035,
"LogP": 4.982300000000005,
"Molecular Weight": 353.91900000000015,
"QED": 0.8268877844415612
} | C17H24ClN3OS | ['[14*]c1nn(C)c([14*])c1[16*]', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1Cl', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c([14*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1Cl', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '14']]] |
CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(CCO)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 | {
"ESOL (logS)": -4.420555,
"LogP": 0.6576999999999997,
"Molecular Weight": 388.4200000000002,
"QED": 0.46470157621646657
} | C20H24N2O6 | ['[3*]OC', '[15*][C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(CCO)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5'] | [['[3*]OC', '[15*][C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(CCO)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5', ['3', '15']]] |
COc1cc(/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cccc(F)c3)n2)cc(OC)c1OC | {
"ESOL (logS)": -15.410011600000004,
"LogP": 8.423800000000004,
"Molecular Weight": 655.6480000000001,
"QED": 0.09283690919786887
} | C37H29F4N3O4 | ['[3*]OC', '[1*]C(=O)C(=[7*])c1cc([16*])c([16*])c([16*])c1', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1cccc(F)c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C(=[7*])c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(=[7*])c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[1*]C(=O)C(=[7*])c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[1*]C(=O)C(=[7*])c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5... |
CCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccco2)cc1OC | {
"ESOL (logS)": -11.216812400000004,
"LogP": 4.711900000000004,
"Molecular Weight": 454.56700000000023,
"QED": 0.5402756811092403
} | C26H34N2O5 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CC(=O)N([10*])C([13*])C1=O', '[15*]C1CCCCCC1', '[8*]C[8*]', '[14*]c1ccco1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[10*]N1CC(=O)N([10*])C([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[10*]N1CC(=O)N([10*])C([13*])C1=O', '[15*]C1CCCCCC1', [... |
CC(=O)NC(C)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -5.2501412,
"LogP": 2.3985000000000003,
"Molecular Weight": 313.40100000000007,
"QED": 0.9136206669540974
} | C18H23N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', ['15', '16']]] |
CC(C)C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 | {
"ESOL (logS)": -5.1925106,
"LogP": 2.809400000000001,
"Molecular Weight": 262.35299999999995,
"QED": 0.8796540155846986
} | C15H22N2O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 | {
"ESOL (logS)": -4.942644199999999,
"LogP": 1.0213999999999999,
"Molecular Weight": 284.381,
"QED": 0.8281777823093998
} | C13H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
COC(=O)COc1cccc(C#Cc2cccc(C)n2)c1 | {
"ESOL (logS)": -5.015348799999999,
"LogP": 2.34162,
"Molecular Weight": 281.311,
"QED": 0.6397928128613743
} | C17H15NO3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(C#Cc2cccc(C)n2)c1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#Cc2cccc(C)n2)c1', ['3', '16']]] |
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