smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCN(C)C(=O)C1CCN(c2cnn(C)c(=O)c2)CC1 | {
"ESOL (logS)": -5.900518,
"LogP": 1.2551999999999999,
"Molecular Weight": 306.4100000000001,
"QED": 0.8214728278185274
} | C16H26N4O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1cnn(C)c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cnn(C)c(=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(Oc1cc(-c2c[nH]c3ccccc23)cnc1N)c1cc(F)ccc1Cl | {
"ESOL (logS)": -8.456493600000002,
"LogP": 5.744600000000003,
"Molecular Weight": 381.8380000000001,
"QED": 0.47308568012430613
} | C21H17ClFN3O | ['[4*]C([8*])C', '[3*]O[3*]', '[16*]c1cnc(N)c([16*])c1', '[16*]c1c[nH]c2ccccc12', '[16*]c1cc(F)ccc1Cl'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cnc(N)c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[16*]c1cc(F)ccc1Cl', ['8', '16']], ['[16*]c1cnc(N)c([16*])c1', '[16*]c1c[nH]c2ccccc12', ['16', '16']]] |
O=S(=O)(CC1CCOC1)N1CCC(C(O)C(F)(F)F)CC1 | {
"ESOL (logS)": -5.1467842,
"LogP": 0.9878999999999998,
"Molecular Weight": 331.35600000000005,
"QED": 0.8341541098366219
} | C12H20F3NO4S | ['[8*]CS([12*])(=O)=O', '[15*]C1CCOC1', '[5*]N1CCC([15*])CC1', '[8*]C(O)C(F)(F)F'] | [['[5*]N1CCC([15*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCOC1', ['8', '15']], ['[8*]C(O)C(F)(F)F', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C(C1CC1c1ccccc1F)N1CCCCC1c1nccs1 | {
"ESOL (logS)": -6.518538600000001,
"LogP": 4.1395000000000035,
"Molecular Weight": 330.42799999999994,
"QED": 0.8472549157706667
} | C18H19FN2OS | ['[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1F', '[5*]N1CCCCC1[13*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[5*]N1CCCCC1[13*]', '[14*]c1nccs1', ['13', '14']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
Nc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -5.998156800000001,
"LogP": 2.3056,
"Molecular Weight": 345.42400000000015,
"QED": 0.8317815505442736
} | C17H19N3O3S | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CCC(C)C(NC(N)=O)C(=O)NCc1ccccc1Cl | {
"ESOL (logS)": -7.0809692,
"LogP": 2.0392,
"Molecular Weight": 297.78600000000006,
"QED": 0.750485374057889
} | C14H20ClN3O2 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=c1[nH]c2[nH]ncc2c2nc(-c3ccccc3)nn12 | {
"ESOL (logS)": -2.2872363999999994,
"LogP": 0.9608999999999996,
"Molecular Weight": 252.23700000000002,
"QED": 0.5274937399020774
} | C12H8N6O | ['[14*]c1nc2c3cn[nH]c3[nH]c(=O)n2n1', '[16*]c1ccccc1'] | [['[14*]c1nc2c3cn[nH]c3[nH]c(=O)n2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cn(C)nc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1 | {
"ESOL (logS)": -6.121858000000001,
"LogP": 3.850520000000002,
"Molecular Weight": 338.39200000000005,
"QED": 0.6156415798429287
} | C17H14N4O2S | ['[14*]c1nn(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1C', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
O=CC(O)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -4.5144196,
"LogP": 2.1214,
"Molecular Weight": 212.248,
"QED": 0.7911551825123043
} | C14H12O2 | ['[8*]C([8*])(O)C=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C([8*])(O)C=O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])(O)C=O', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCN(CCCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12 | {
"ESOL (logS)": -12.832825200000006,
"LogP": 5.117620000000006,
"Molecular Weight": 424.63300000000027,
"QED": 0.49654065845059553
} | C26H40N4O | ['[4*]CCCCC', '[5*]N([5*])[5*]', '[4*]CCCCC', '[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1C', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCN(C)CC1', '[14*]c1nc2ccccc2c([16*])c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1C', ['6', '16']]] |
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 | {
"ESOL (logS)": -8.2386114,
"LogP": 4.346100000000002,
"Molecular Weight": 401.38200000000006,
"QED": 0.26001928150305786
} | C21H15N5O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N=[N+]=[N-])nc(N)nc21 | {
"ESOL (logS)": -2.7258639999999996,
"LogP": -0.648100000000001,
"Molecular Weight": 322.2850000000001,
"QED": 0.3254355087393963
} | C11H14N8O4 | ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[8*]CO', '[9*]n1cnc2c(N=[N+]=[N-])nc(N)nc21'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['8', '13']], ['[9*]n1cnc2c(N=[N+]=[N-])nc(N)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['9', '13']]] |
CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CC(C)C)ccc1C2=O | {
"ESOL (logS)": -13.605192800000005,
"LogP": 0.9008000000000054,
"Molecular Weight": 606.7240000000003,
"QED": 0.14522714116062835
} | C32H42N6O6 | ['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1C2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(C)C'] | [['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]... |
Cc1cc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)on1 | {
"ESOL (logS)": -10.924204600000003,
"LogP": 4.833020000000005,
"Molecular Weight": 535.7100000000003,
"QED": 0.4658154421928827
} | C30H37N3O4S | ['[14*]c1cc(C)no1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCc2ccc(S(C)(=O)=O)cc2CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCc2ccc(S(C)(=O)=O)cc2CC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[14*]c1cc(C)no1', '[16*]c1cccc([1... |
O=C(O)c1ccc(Nc2ccc(O)c3ccccc23)cc1 | {
"ESOL (logS)": -5.907565000000001,
"LogP": 3.9872000000000014,
"Molecular Weight": 279.295,
"QED": 0.6340060533344608
} | C17H13NO3 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(O)c2ccccc12'] | [['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c2ccccc12', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(SCc2ccccc2)o1.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": -8.7846866,
"LogP": 1.13872,
"Molecular Weight": 566.0150000000003,
"QED": 0.21440951192037097
} | C29H25ClNO5PS | ['[14*]c1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[O-][Cl+3]([O-])([O-])[O-]'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1', ['11', '14']]] |
CN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Cl)c(Cl)cc32)CC1 | {
"ESOL (logS)": -6.506694000000003,
"LogP": 4.410700000000004,
"Molecular Weight": 420.3150000000002,
"QED": 0.7218344180107972
} | C21H20Cl2FN3O | ['CN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Cl)c(Cl)cc32)CC1'] | [] |
O=C(O)C1C(C(=O)O)C2CCC1C21OCCO1 | {
"ESOL (logS)": -2.5334743999999993,
"LogP": 0.17089999999999983,
"Molecular Weight": 242.22699999999995,
"QED": 0.7166588029706799
} | C11H14O6 | ['[6*]C(=O)O', '[15*]C1C([15*])C2CCC1C21OCCO1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*]C1C([15*])C2CCC1C21OCCO1', ['6', '15']], ['[6*]C(=O)O', '[15*]C1C([15*])C2CCC1C21OCCO1', ['6', '15']]] |
CN(CCc1ccccc1)C(=S)Nc1ccccc1C(=O)O | {
"ESOL (logS)": -7.2766850000000005,
"LogP": 3.256100000000001,
"Molecular Weight": 314.4100000000001,
"QED": 0.8297789083355256
} | C17H18N2O2S | ['[5*]NC(=S)N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[4*]CC[8*]', '[5*]NC(=S)N([5*])C', ['4', '5']], ['[5*]NC(=S)N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cn1ccs/c1=N/C(=O)C(F)(F)F)c1ccccc1 | {
"ESOL (logS)": -5.270508599999999,
"LogP": 2.4221000000000004,
"Molecular Weight": 314.28799999999995,
"QED": 0.817087614493474
} | C13H9F3N2O2S | ['[6*]C(=O)C[8*]', '[9*]n1ccs/c1=N/C(=O)C(F)(F)F', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1ccs/c1=N/C(=O)C(F)(F)F', ['8', '9']]] |
Cc1cc(C[C@]2(C3CC3)CCC[NH2+]2)n(C)n1 | {
"ESOL (logS)": -3.7176305999999997,
"LogP": 0.7770199999999999,
"Molecular Weight": 220.33999999999997,
"QED": 0.8022650442758956
} | C13H22N3+ | ['[14*]c1cc(C)nn1C', '[8*]C[8*]', '[13*]C1([13*])CCC[NH2+]1', '[15*]C1CC1'] | [['[8*]C[8*]', '[13*]C1([13*])CCC[NH2+]1', ['8', '13']], ['[8*]C[8*]', '[14*]c1cc(C)nn1C', ['8', '14']], ['[13*]C1([13*])CCC[NH2+]1', '[15*]C1CC1', ['13', '15']]] |
COc1cc(F)c(C(C)NC(=O)c2cc3ccccc3o2)cc1OC | {
"ESOL (logS)": -7.909257800000002,
"LogP": 4.0801000000000025,
"Molecular Weight": 343.3540000000001,
"QED": 0.7582008050830313
} | C19H18FNO4 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cc([16*])c(F)cc1[16*]', ['8', '16']]] |
CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C | {
"ESOL (logS)": -13.081808200000005,
"LogP": 5.634620000000006,
"Molecular Weight": 433.54800000000023,
"QED": 0.4053419351368986
} | C27H31NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c(C)c1', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[3*]O[3*]', '[4*]CCCO'] | [['[3*]O[3*]', '[4*]CCCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])c(... |
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1S(=O)(=O)N1CCN(C=O)CC1 | {
"ESOL (logS)": -3.800177200000003,
"LogP": -1.3080799999999981,
"Molecular Weight": 379.39800000000025,
"QED": 0.6578206525568939
} | C15H17N5O5S | ['[12*]S(=O)(=O)c1ccc([16*])cc1C', '[9*]n1ncc(=O)[nH]c1=O', '[5*]N1CCN(C=O)CC1'] | [['[5*]N1CCN(C=O)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1C', ['5', '12']], ['[9*]n1ncc(=O)[nH]c1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1C', ['9', '16']]] |
CCCCN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -8.417516200000001,
"LogP": 3.8725000000000023,
"Molecular Weight": 316.426,
"QED": 0.8791545779704997
} | C17H20N2O2S | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(-c2nn3c(SCC(=O)Nc4cccc(F)c4)nc4ccccc4c3nc2=O)cc1 | {
"ESOL (logS)": -8.759708000000003,
"LogP": 4.483020000000003,
"Molecular Weight": 471.51700000000017,
"QED": 0.23094515917891803
} | C25H18FN5O2S | ['[16*]c1ccc(C)cc1', '[14*]c1nn2c([14*])nc3ccccc3c2nc1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nn2c([14*])nc3ccccc3c2nc1=O', ['11', '14']], ['[14*]c1nn2c([14*])nc3ccccc3c2nc1=O', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)c1c(O)cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c1O | {
"ESOL (logS)": -5.777964200000001,
"LogP": 1.2802199999999997,
"Molecular Weight": 552.4880000000004,
"QED": 0.178511093894282
} | C28H24O12 | ['[6*]C(C)=O', '[16*]c1cc(O)c([16*])c(O)c1[16*]', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O'] | [['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1cc(O)c([16*])c(O)c1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc(O)c([16*])c(O)c1[16*]', ['6', '16']], ['[16*]c1cc(O)c([16*])c(O)c1[16*]', '[16*]c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O', ['16', '16']]] |
Cc1cc(S(=O)(=O)N2CCC(C)CC2)c(C)s1 | {
"ESOL (logS)": -4.5721128,
"LogP": 2.785540000000001,
"Molecular Weight": 273.42299999999994,
"QED": 0.8306577481442904
} | C12H19NO2S2 | ['[12*]S(=O)(=O)c1cc(C)sc1C', '[5*]N1CCC(C)CC1'] | [['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1cc(C)sc1C', ['5', '12']]] |
CC(=O)N1CCC(c2[nH]ccc2Br)CC1 | {
"ESOL (logS)": -3.706132600000001,
"LogP": 2.5031000000000008,
"Molecular Weight": 271.1580000000001,
"QED": 0.836606242260452
} | C11H15BrN2O | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[14*]c1[nH]ccc1Br'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1[nH]ccc1Br', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccccc1CN(C)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C | {
"ESOL (logS)": -9.496208800000005,
"LogP": 5.494840000000005,
"Molecular Weight": 455.5580000000002,
"QED": 0.4325170895261613
} | C28H29N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1c([16*])c2cc(C)c(C)cc2c(=O)n1C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1c([16*])c2cc(C)c(C)cc2c(=O)n1C', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1c([16*])c2... |
CS(=O)(=O)N1CCC(O)(c2cncnc2Nc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.5532406000000005,
"LogP": 1.6022999999999996,
"Molecular Weight": 366.4180000000002,
"QED": 0.8534395127045398
} | C16H19FN4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])(O)CC1', '[14*]c1ncncc1[16*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCC([15*])(O)CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncncc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N1CCC([15*])(O)CC1', '[14*]c1ncncc1[16*]', ['15', '16']]] |
COc1ccc([C@H](C)[NH2+][C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)cc1 | {
"ESOL (logS)": -6.6200524000000005,
"LogP": 1.9538999999999997,
"Molecular Weight": 351.4670000000001,
"QED": 0.8806556663719419
} | C19H31N2O4+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']],... |
O=C(CCCCCCCCn1cc(-c2ccccc2)nn1)NO | {
"ESOL (logS)": -10.743867000000002,
"LogP": 3.1812000000000005,
"Molecular Weight": 316.40500000000003,
"QED": 0.40064651622943137
} | C17H24N4O2 | ['[8*]CCCCCCCCC(=O)NO', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[8*]CCCCCCCCC(=O)NO', '[9*]n1cc([14*])nn1', ['8', '9']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['14', '16']]] |
COC(CNC(=O)C(C)c1c(C)n[nH]c1C)c1ccccc1Cl | {
"ESOL (logS)": -8.1032012,
"LogP": 3.2873400000000013,
"Molecular Weight": 335.83500000000004,
"QED": 0.8508593345180129
} | C17H22ClN3O2 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1c(C)n[nH]c1C', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
Cc1cn(-c2cc(NC(=O)Nc3ccc(C4=Nc5cnn(Cc6ccccc6)c5NC(=O)C4)cc3)cc(C(F)(F)F)c2)cn1 | {
"ESOL (logS)": -11.458583400000004,
"LogP": 6.551320000000003,
"Molecular Weight": 598.5890000000003,
"QED": 0.20541607816629018
} | C31H25F3N8O2 | ['[9*]n1cnc(C)c1', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1ncc2c1NC(=O)CC(c1ccc([16*])cc1)=N2', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[9*]n1ncc2c1NC(=O)CC(c1ccc([16*])cc1)=N2', ['5', '16']], ['[8*]C[8*]', '[9*]n1ncc2c1NC(=O)CC(c1ccc([16*])cc1)=N2', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1'... |
O=C(CCCN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -10.754451400000004,
"LogP": 5.1833000000000045,
"Molecular Weight": 440.80200000000025,
"QED": 0.6438720497801492
} | C21H24Cl3N3O | ['[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C=CCc1ccc(OCCCCCN2CCOCC2)c(OC)c1 | {
"ESOL (logS)": -11.038709,
"LogP": 3.3050000000000024,
"Molecular Weight": 319.445,
"QED": 0.4889489074669842
} | C19H29NO3 | ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCCCC[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12 | {
"ESOL (logS)": -7.964858400000003,
"LogP": 4.446320000000004,
"Molecular Weight": 434.4640000000003,
"QED": 0.6581919791339053
} | C21H20F2N2O4S | ['[12*]S(=O)(=O)c1ccc2oc([14*])c(C)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc2oc([14*])c(C)c2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2oc([14*])c(C)c2c1', ['6', '14']]] |
Cc1ccc(C(=O)Nc2ccc(SCc3ccncc3)nn2)cc1 | {
"ESOL (logS)": -7.576314600000002,
"LogP": 3.7246200000000016,
"Molecular Weight": 336.42,
"QED": 0.7192128851169376
} | C18H16N4OS | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
Cc1ccc(C(=O)N2CCC(NC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1 | {
"ESOL (logS)": -7.2721266000000035,
"LogP": 3.782860000000003,
"Molecular Weight": 379.50400000000025,
"QED": 0.878847004000994
} | C23H29N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
CCSc1ccc(-c2cccc(NC(=O)CC)c2)nn1 | {
"ESOL (logS)": -7.262388600000001,
"LogP": 3.6041000000000025,
"Molecular Weight": 287.388,
"QED": 0.8536000572679056
} | C15H17N3OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
NC(=O)c1cc(-c2ccncc2)[nH]c1Br | {
"ESOL (logS)": -3.926810599999999,
"LogP": 1.9380999999999997,
"Molecular Weight": 266.09799999999996,
"QED": 0.87133824882292
} | C10H8BrN3O | ['[6*]C(N)=O', '[14*]c1cc([16*])c(Br)[nH]1', '[16*]c1ccncc1'] | [['[6*]C(N)=O', '[14*]c1cc([16*])c(Br)[nH]1', ['6', '16']], ['[14*]c1cc([16*])c(Br)[nH]1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccccn2)cs1 | {
"ESOL (logS)": -7.059845400000001,
"LogP": 4.039700000000002,
"Molecular Weight": 329.812,
"QED": 0.7855682991069901
} | C16H12ClN3OS | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1cn(CC2=NCC(O)CN2)c(=O)[nH]c1=O.Cl | {
"ESOL (logS)": -1.5657242000000002,
"LogP": -1.37058,
"Molecular Weight": 274.708,
"QED": 0.6194757080311769
} | C10H15ClN4O3 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[8*]CC1=NCC(O)CN1', 'Cl'] | [['[8*]CC1=NCC(O)CN1', '[9*]n1cc(C)c(=O)[nH]c1=O', ['8', '9']]] |
CC(NS(=O)(=O)N1CCCCCC1)c1cccs1 | {
"ESOL (logS)": -5.9116006,
"LogP": 2.5195000000000007,
"Molecular Weight": 288.43799999999993,
"QED": 0.9252534216867194
} | C12H20N2O2S2 | ['[4*]C([8*])C', '[5*]NS(=O)(=O)N1CCCCCC1', '[14*]c1cccs1'] | [['[4*]C([8*])C', '[5*]NS(=O)(=O)N1CCCCCC1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccnc(NC2CCCCC2)c1 | {
"ESOL (logS)": -4.276608600000001,
"LogP": 3.1346200000000017,
"Molecular Weight": 190.28999999999996,
"QED": 0.7746052134588335
} | C12H18N2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
O=C(c1n[nH]c2c1CN(C1CCOCC1)CC2)N1CCCC1 | {
"ESOL (logS)": -3.6224068000000007,
"LogP": 1.1828,
"Molecular Weight": 304.39400000000006,
"QED": 0.8911811158863054
} | C16H24N4O2 | ['[1*]C([6*])=O', '[5*]N1CCc2[nH]nc([14*])c2C1', '[15*]C1CCOCC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCc2[nH]nc([14*])c2C1', ['6', '14']]] |
N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccon3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 | {
"ESOL (logS)": -3.0422396000000025,
"LogP": -1.6673999999999978,
"Molecular Weight": 389.46800000000025,
"QED": 0.400505940869329
} | C16H27N11O | ['[5*]N1C[C@H](N)C[C@H](N)C1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[14*]c1ccon1', '[5*]N1C[C@H](N)C[C@H](N)C1'] | [['[5*]N1C[C@H](N)C[C@H](N)C1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[5*]N1C[C@H](N)C[C@H](N)C1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']]] |
CC1CCC(C(C)C)C(OC(=O)CSc2n[nH]c(=O)[nH]c2=O)C1 | {
"ESOL (logS)": -6.1080936,
"LogP": 1.5542999999999998,
"Molecular Weight": 341.4330000000001,
"QED": 0.6218104294383573
} | C15H23N3O4S | ['[15*]C1CCC(C)CC1[15*]', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c(=O)[nH]c1=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC(C)CC1[15*]', ['3', '15']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[15*]C1CCC(C)CC1[15*]', ['8', '15']], ['[11*]S[11*]', '[14*]c1n[nH]c(=O)[nH]c1=O', ['11', '14']]] |
CS(=O)(=O)N1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 | {
"ESOL (logS)": -4.675139400000001,
"LogP": 1.3642999999999998,
"Molecular Weight": 336.3920000000001,
"QED": 0.8467309137354273
} | C15H17FN4O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(O)C(=O)CC(=O)c1ccsc1 | {
"ESOL (logS)": -4.3128318,
"LogP": 0.9746,
"Molecular Weight": 198.199,
"QED": 0.44431893074827766
} | C8H6O4S | ['[6*]C(=O)CC(=O)C(=O)O', '[16*]c1ccsc1'] | [['[6*]C(=O)CC(=O)C(=O)O', '[16*]c1ccsc1', ['6', '16']]] |
CC(C)C(=O)NCCNC(=O)c1ccc(Br)c(F)c1 | {
"ESOL (logS)": -6.646172999999999,
"LogP": 2.0901999999999994,
"Molecular Weight": 331.185,
"QED": 0.8120145118852168
} | C13H16BrFN2O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)c(F)c1'] | [['[1*]C(=O)C(C)C', '[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', '[16*]c1ccc(Br)c(F)c1', ['6', '16']]] |
O=C(CNS(=O)(=O)c1cc(F)cc(F)c1)NC1CC1 | {
"ESOL (logS)": -5.3384752,
"LogP": 0.5216999999999996,
"Molecular Weight": 290.29100000000005,
"QED": 0.829988119111294
} | C11H12F2N2O3S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -16.55280140000001,
"LogP": 7.542200000000012,
"Molecular Weight": 744.0670000000003,
"QED": 0.08295701138207215
} | C44H73NO8 | ['[1*]C(=O)CCCCCCC', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[6*]C(=O)O', '[8*]CO'] | [['[1*]C(=O)CCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H... |
N#CCCN(CCN1CCOCC1)Cc1c(Cl)cccc1Cl | {
"ESOL (logS)": -8.794080400000002,
"LogP": 3.041280000000002,
"Molecular Weight": 342.27,
"QED": 0.7636136297304359
} | C16H21Cl2N3O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
O=C(Nc1ccc(F)c(F)c1)C1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -5.381330600000002,
"LogP": 2.5519000000000007,
"Molecular Weight": 308.32800000000015,
"QED": 0.9327110437182252
} | C16H18F2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1cc(C)c(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 | {
"ESOL (logS)": -6.666054600000002,
"LogP": 3.5851400000000018,
"Molecular Weight": 344.4220000000001,
"QED": 0.7499894267818427
} | C20H20N6 | ['[16*]c1c(C)cc(C)cc1C', '[8*]C[8*]', '[14*]c1nc([14*])nc(N)n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(C)cc(C)cc1C', ['8', '16']]] |
CCn1nc(-c2cccc(-c3cncc(C(=O)O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O | {
"ESOL (logS)": -10.049988400000002,
"LogP": 5.036200000000003,
"Molecular Weight": 525.3520000000001,
"QED": 0.3206991167005197
} | C24H18Cl2N6O4 | ['[8*]CC', '[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1cccc([16*])c1', '[16*]c1cncc([16*])c1', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(Cl)cncc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc([16*])c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(Cl)cncc1Cl', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[9*]n1nc(... |
CC1CCN(CC(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -4.705260999999998,
"LogP": 2.1671999999999993,
"Molecular Weight": 238.37499999999991,
"QED": 0.8169998745785838
} | C14H26N2O | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CCOC(=O)Cn1c(=NC(C)=O)sc2cccc(C)c21 | {
"ESOL (logS)": -4.8161896,
"LogP": 2.0215199999999998,
"Molecular Weight": 292.36000000000007,
"QED": 0.813157335739899
} | C14H16N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=NC(C)=O)sc2cccc(C)c21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c(=NC(C)=O)sc2cccc(C)c21', ['8', '9']]] |
CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1 | {
"ESOL (logS)": -8.458333600000003,
"LogP": 5.073200000000004,
"Molecular Weight": 471.6480000000001,
"QED": 0.5566400732192374
} | C24H29N3O3S2 | ['[8*]C(C)(C)C', '[14*]c1cc([16*])c([14*])s1', '[4*]C[8*]', '[5*]N1CCS(=O)(=O)CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCS(=O)(=O)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([16*])c([14*])s1', ['8', '14']], ['[4*]C[8*... |
C[C@@H](CCC[C@@H](C)COC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H]1CC[C@@H](C)c2c1cc(C(=O)O)c(O)c2O | {
"ESOL (logS)": -13.335049800000009,
"LogP": 5.887200000000009,
"Molecular Weight": 512.5990000000004,
"QED": 0.15058361018788866
} | C29H36O8 | ['[4*]C[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc([16*])c(O)c2O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc([16*])c(O)c2O', ['3', '4']], ['[6*]C(=O)O', '[4*]C[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc([16*])c(O)c2O', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
CCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2 | {
"ESOL (logS)": -5.6739756,
"LogP": 3.3367000000000013,
"Molecular Weight": 275.783,
"QED": 0.7904269726140021
} | C15H18ClN3 | ['CCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2'] | [] |
Cc1ccc(O)c(C(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c1 | {
"ESOL (logS)": -4.7473706,
"LogP": 3.0178600000000007,
"Molecular Weight": 299.37399999999997,
"QED": 0.8952727913775297
} | C17H21N3O2 | ['[16*]c1cc(C)ccc1O', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1O', ['6', '16']], ['[5*]N1CCC[C@H]1[13*]', '[16*]c1c(C)n[nH]c1C', ['13', '16']]] |
CNc1nc2ccc(C)cc2cc1Cc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12 | {
"ESOL (logS)": -8.315577600000005,
"LogP": 4.342840000000003,
"Molecular Weight": 403.4820000000002,
"QED": 0.5183181721099176
} | C24H25N3O3 | ['[5*]NC', '[14*]c1nc2ccc(C)cc2cc1[16*]', '[8*]C[8*]', '[16*]c1cc2c(C)[nH]c(=O)c([16*])c2cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(C)[nH]c(=O)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(C)[nH]c(=O)c([16*])c2cc1[16*]', ['3', '16']], ['[5*]NC', '[14*]c1nc2ccc(C)cc2cc1[16*]', ['5', '14']], ['[8*]C[8*]', '[14*]c1nc2ccc(C)cc2cc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc2c(C)[nH]c(=O)c([16*])c2cc1[16*]', ['8',... |
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -5.0973804000000005,
"LogP": 0.2730200000000007,
"Molecular Weight": 287.31899999999996,
"QED": 0.7365267786768496
} | C15H17N3O3 | ['[16*]c1c(C)[nH]c(=O)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12 | {
"ESOL (logS)": -3.5182404,
"LogP": 1.5124999999999995,
"Molecular Weight": 307.31700000000006,
"QED": 0.5760423004546725
} | C15H13N7O | ['[3*]OC', '[16*]c1ccnc2c1c([16*])c1ccnc(N)n12', '[14*]c1ccnc(N)n1'] | [['[3*]OC', '[16*]c1ccnc2c1c([16*])c1ccnc(N)n12', ['3', '16']], ['[14*]c1ccnc(N)n1', '[16*]c1ccnc2c1c([16*])c1ccnc(N)n12', ['14', '16']]] |
CCN1CCOCC1C(=O)OCc1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -7.197656199999999,
"LogP": 2.0519,
"Molecular Weight": 315.316,
"QED": 0.7520887688973373
} | C15H19F2NO4 | ['[4*]CC', '[5*]N1CCOCC1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)C1=CC(=O)CC(C)(C)O1 | {
"ESOL (logS)": -6.686848400000002,
"LogP": 3.9623200000000027,
"Molecular Weight": 407.51400000000024,
"QED": 0.8357855741702344
} | C24H29N3O3 | ['[16*]c1ccccc1C', '[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[1*]C(=O)C1=CC(=O)CC(C)(C)O1'] | [['[1*]C(=O)C1=CC(=O)CC(C)(C)O1', '[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', ['1', '5']], ['[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[16*]c1ccccc1C', ['9', '16']]] |
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1cnccn1)c1ccccc1 | {
"ESOL (logS)": -10.907524800000004,
"LogP": 5.401900000000004,
"Molecular Weight": 464.56900000000013,
"QED": 0.3834589889027781
} | C29H28N4O2 | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1', '[15*][C@H]1C[C@@]1([15*])C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C(=O)[C@@H]([8*])C', '[15*][C@H]1C[C@@]1([15*])C', ['8', '15']], ['[4*... |
COCCNC(=O)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@@H]2O1 | {
"ESOL (logS)": -7.677945799999999,
"LogP": 1.4710999999999992,
"Molecular Weight": 332.444,
"QED": 0.7684895099763257
} | C19H28N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@H]([13*])O[C@H]2C1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CC[C@H]2C[C@H]([13*])O[C@H]2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@H]([13*])O[C@H]2C1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccnc1 | {
"ESOL (logS)": -10.452435000000001,
"LogP": 4.901600000000003,
"Molecular Weight": 484.58500000000015,
"QED": 0.36037053659838375
} | C26H24N6O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1cccnc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1cccnc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1cccnc1', [... |
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1nccs1 | {
"ESOL (logS)": -7.306899600000002,
"LogP": 3.4178000000000015,
"Molecular Weight": 334.78800000000007,
"QED": 0.77282131871893
} | C14H11ClN4O2S | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cn1c(=O)c2cc(NC(=O)C3CC4CCC3O4)cnc2n(C)c1=O | {
"ESOL (logS)": -2.9271988,
"LogP": 0.13819999999999943,
"Molecular Weight": 330.34400000000005,
"QED": 0.8448781865310317
} | C16H18N4O4 | ['[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']]] |
c1coc(-c2noc(CN3CCCC3Cn3cncn3)n2)c1 | {
"ESOL (logS)": -5.8729873999999995,
"LogP": 1.5856999999999997,
"Molecular Weight": 300.32199999999995,
"QED": 0.7067543585535492
} | C14H16N6O2 | ['[14*]c1ccco1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1ccco1', '[14*]c1noc([14*])n1', ['14', '14']]] |
Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)[nH]1 | {
"ESOL (logS)": -5.51398,
"LogP": 2.1679399999999998,
"Molecular Weight": 281.319,
"QED": 0.7434633561948972
} | C15H15N5O | ['[16*]c1cc(C)[nH]c1C', '[6*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1cc(C)[nH]c1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1ccccc1NC(=O)C1Nc2cc(C)ccc2S(=O)(=O)N1 | {
"ESOL (logS)": -5.1420214,
"LogP": 2.22602,
"Molecular Weight": 345.42400000000004,
"QED": 0.7959722439280743
} | C17H19N3O3S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Nc2cc(C)ccc2S(=O)(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Nc2cc(C)ccc2S(=O)(=O)N1', ['6', '13']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN1CCN(c2nccc(-c3cnn(-c4ccccc4)c3)n2)CC1=O | {
"ESOL (logS)": -4.750025600000001,
"LogP": 1.6076999999999997,
"Molecular Weight": 334.3830000000001,
"QED": 0.7278551637564628
} | C18H18N6O | ['[5*]N1CCN(C)C(=O)C1', '[14*]c1ccnc([14*])n1', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[5*]N1CCN(C)C(=O)C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1ccnc([14*])n1', '[9*]n1cc([16*])cn1', ['14', '16']]] |
CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2Cl)c1 | {
"ESOL (logS)": -8.489589200000005,
"LogP": 4.309600000000003,
"Molecular Weight": 434.92600000000016,
"QED": 0.6253818657833828
} | C19H15ClN2O4S2 | ['[16*]c1cccc(S(C)(=O)=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']]] |
O=C(NC1CCCCC1)c1nc2c(s1)CCCC2 | {
"ESOL (logS)": -4.638414800000001,
"LogP": 3.0844000000000014,
"Molecular Weight": 264.394,
"QED": 0.8915986552678636
} | C14H20N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[14*]c1nc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2c(s1)CCCC2', ['6', '14']]] |
CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 | {
"ESOL (logS)": -16.582161000000003,
"LogP": 5.5381000000000045,
"Molecular Weight": 573.0900000000001,
"QED": 0.18994710889939112
} | C28H30ClFN4O4S | ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2ccc([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([... |
COc1ccc(CNc2nnc(N3CCCC(O)C3)c3ccc(C#N)cc23)cc1Cl.Cl | {
"ESOL (logS)": -8.420105400000004,
"LogP": 4.158480000000004,
"Molecular Weight": 460.36500000000007,
"QED": 0.5906547455855895
} | C22H23Cl2N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])c2cc(C#N)ccc12', '[5*]N1CCCC(O)C1', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])c2cc(C#N)ccc12', ['5', '14']], ['[5*]N1CCCC(O)C1', '[14*]c1nnc([14*])c2cc(C#N)ccc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
CCn1cc(N)cc1C(=O)Nc1cccc(SC)c1 | {
"ESOL (logS)": -6.041909400000001,
"LogP": 3.064400000000001,
"Molecular Weight": 275.37700000000007,
"QED": 0.8430288371884886
} | C14H17N3OS | ['[8*]CC', '[9*]n1cc(N)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc(N)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1cc(N)cc1[14*]', ['8', '9']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
Cc1cc(C(=O)N2CC(OCC(C)C)C3COCC32)no1 | {
"ESOL (logS)": -5.236838799999999,
"LogP": 1.4950199999999998,
"Molecular Weight": 294.351,
"QED": 0.8416328374516542
} | C15H22N2O4 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CC([15*])C2COCC21', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C2COCC21', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C2COCC21', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
CN(C)C(=O)c1ccccc1NCc1nnc(C2CCC2)o1 | {
"ESOL (logS)": -6.676374400000001,
"LogP": 2.6510000000000007,
"Molecular Weight": 300.3620000000001,
"QED": 0.9188220989031585
} | C16H20N4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
CNC(=O)CCc1ccc(C)cc1 | {
"ESOL (logS)": -4.081312,
"LogP": 1.67362,
"Molecular Weight": 177.24699999999999,
"QED": 0.747311246458708
} | C11H15NO | ['[5*]NC', '[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COCCOc1cc2ncnc(Nc3cccc(C#Cc4ccc(O)cc4)c3)c2cc1OCCOC | {
"ESOL (logS)": -12.443744000000004,
"LogP": 4.529200000000003,
"Molecular Weight": 485.5400000000003,
"QED": 0.2499737431087189
} | C28H27N3O5 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1cccc(C#Cc2ccc(O)cc2)c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([... |
CC(=O)C1(C(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -4.9953062,
"LogP": 1.0269,
"Molecular Weight": 292.3160000000001,
"QED": 0.27148436674482007
} | C13H12N2O4S | ['[6*]C(C)=O', '[15*]C1([15*])CC1', '[6*]C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1'] | [['[6*]C(C)=O', '[15*]C1([15*])CC1', ['6', '15']], ['[6*]C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1', '[15*]C1([15*])CC1', ['6', '15']]] |
COC(=O)c1ccc(OCC(=O)NC2CCCCC2)c(OC)c1 | {
"ESOL (logS)": -7.3314976,
"LogP": 2.3095,
"Molecular Weight": 321.37300000000005,
"QED": 0.813967967640887
} | C17H23NO5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc... |
O=C(Cc1ccccn1)N1CCN(CC2CC2)c2ncccc2C1 | {
"ESOL (logS)": -5.9700314,
"LogP": 2.2779,
"Molecular Weight": 322.412,
"QED": 0.8663818509746403
} | C19H22N4O | ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[5*]N1CCN([5*])c2ncccc2C1', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])c2ncccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])c2ncccc2C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cc(C)ccc1OCCc1nc(CO)cs1 | {
"ESOL (logS)": -7.237607799999999,
"LogP": 2.57392,
"Molecular Weight": 279.36099999999993,
"QED": 0.8827018141897073
} | C14H17NO3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CO', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCOC(=O)c1c[nH]c2ccc(NC(=O)c3ccccn3)cc2c1=O | {
"ESOL (logS)": -5.911300000000001,
"LogP": 2.3521,
"Molecular Weight": 337.3350000000001,
"QED": 0.71173714265984
} | C18H15N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cc([16*])c(=O)c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2[nH]cc([16*])c(=O)c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cc([16*])c(=O)c2c1', ['6', '16']]] |
CCc1cnc(CN(C)C(=O)NC2CCN(C)C2=O)s1 | {
"ESOL (logS)": -4.9865432,
"LogP": 1.0776000000000001,
"Molecular Weight": 296.396,
"QED": 0.9038790630689297
} | C13H20N4O2S | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCN(C)C1=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCN(C)C1=O', ['5', '15']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
O=C1NC2(CCOCC2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -4.731406600000001,
"LogP": 2.5944000000000003,
"Molecular Weight": 329.183,
"QED": 0.8487276530503114
} | C14H14Cl2N2O3 | ['[10*]N1C(=O)NC2(CCOCC2)C1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]C[8*]', '[10*]N1C(=O)NC2(CCOCC2)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CC(C)(N)/C=C/c1cccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)n1 | {
"ESOL (logS)": -10.190883800000003,
"LogP": 5.738700000000005,
"Molecular Weight": 476.69400000000024,
"QED": 0.420434819384292
} | C27H36N6S | ['[7*]=CC(C)(C)N', '[7*]=Cc1cccc([14*])n1', '[14*]c1ccc([14*])s1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CC(C)(C)NC(C)(C)C1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC(C)(C)NC(C)(C)C1', ['5', '15']], ['[7*]=CC(C)(C)N', '[7*]=Cc1cccc([14*])n1', ['7', '7']], ['[7*]=Cc1cccc([14*])n1', '[14*]c1ccc([14*])s1', ['14', '14']], ['[14*]c1ccc([14*])s1', '[14*]c1ccnc([14*])n1', ['14', '14']]] |
COc1ccc(CO)cc1OCc1ccc(C#N)cc1F | {
"ESOL (logS)": -6.7408844000000006,
"LogP": 2.777280000000001,
"Molecular Weight": 287.28999999999996,
"QED": 0.9181490320679275
} | C16H14FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
O=C(c1ccccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 | {
"ESOL (logS)": -4.689579400000001,
"LogP": 2.4578000000000007,
"Molecular Weight": 336.31700000000006,
"QED": 0.8452927879565001
} | C16H15F3N4O | ['[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
C=C(c1ccc(OC)c(OCCCC(=O)NO)c1)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -12.145786600000003,
"LogP": 3.446900000000002,
"Molecular Weight": 417.4580000000002,
"QED": 0.3284350346911537
} | C22H27NO7 | ['[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]CCCC(=O)NO', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCC(=O)NO', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc... |
CC1(C)Oc2ccc(-c3ccccc3OC(F)(F)F)cc2C2(COC(N)=N2)C12COC2 | {
"ESOL (logS)": -6.058766800000003,
"LogP": 3.980000000000002,
"Molecular Weight": 434.41400000000027,
"QED": 0.7740686946131222
} | C22H21F3N2O4 | ['[16*]c1ccc2c(c1)C1(COC(N)=N1)C1(COC1)C(C)(C)O2', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccc2c(c1)C1(COC(N)=N1)C1(COC1)C(C)(C)O2', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CCCCOC(C)C(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1 | {
"ESOL (logS)": -8.0411938,
"LogP": 2.8747200000000017,
"Molecular Weight": 346.47100000000006,
"QED": 0.7443765515162606
} | C20H30N2O3 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
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