smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1ccc(SCC(=O)N2CCOCC2)nn1)c1ccco1 | {
"ESOL (logS)": -5.9738448,
"LogP": 1.2727999999999997,
"Molecular Weight": 348.38399999999996,
"QED": 0.8127194383559216
} | C15H16N4O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
COc1ccc(CCC(=O)Nc2ccc(Br)cn2)cc1 | {
"ESOL (logS)": -7.511366200000001,
"LogP": 3.4240000000000013,
"Molecular Weight": 335.201,
"QED": 0.910842067602748
} | C15H15BrN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C)c1ccnc2sc3c(=O)n(-c4ccc5ncsc5c4)ccc3c12 | {
"ESOL (logS)": -5.898531400000001,
"LogP": 4.276100000000002,
"Molecular Weight": 378.4820000000001,
"QED": 0.4601237685612726
} | C19H14N4OS2 | ['[5*]N(C)C', '[9*]n1ccc2c(sc3nccc([16*])c32)c1=O', '[16*]c1ccc2ncsc2c1'] | [['[5*]N(C)C', '[9*]n1ccc2c(sc3nccc([16*])c32)c1=O', ['5', '16']], ['[9*]n1ccc2c(sc3nccc([16*])c32)c1=O', '[16*]c1ccc2ncsc2c1', ['9', '16']]] |
Cc1noc(COC(=O)c2cccnc2OCC(F)F)n1 | {
"ESOL (logS)": -6.7908142,
"LogP": 1.77392,
"Molecular Weight": 299.233,
"QED": 0.7510397685893484
} | C12H11F2N3O4 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
O=C(Nc1ccc2c(c1)COC2)C1CC12CCOCC2 | {
"ESOL (logS)": -4.308018400000001,
"LogP": 2.4720000000000004,
"Molecular Weight": 273.332,
"QED": 0.9001589063055054
} | C16H19NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[15*]C1CC12CCOCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC12CCOCC2', ['6', '15']]] |
CC(CO)NC(=O)c1ccc(NC(=O)C2CC2)s1 | {
"ESOL (logS)": -5.5022316,
"LogP": 1.2071999999999998,
"Molecular Weight": 268.33799999999997,
"QED": 0.7507207662832057
} | C12H16N2O3S | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COc1c(Cl)cccc1NC(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -5.150992200000001,
"LogP": 3.612400000000002,
"Molecular Weight": 282.7710000000001,
"QED": 0.900151166578194
} | C14H19ClN2O2 | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']]] |
CS(=O)(=O)NCCCNC(=O)c1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -6.8979,
"LogP": 0.5414000000000001,
"Molecular Weight": 322.39000000000004,
"QED": 0.727766585148783
} | C14H18N4O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(C2(OCCCCCn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1 | {
"ESOL (logS)": -15.225992400000004,
"LogP": 6.068300000000006,
"Molecular Weight": 496.60700000000026,
"QED": 0.2411281908505253
} | C31H32N2O4 | ['[3*]OC', '[4*]C1(c2ccc([16*])cc2)c2ccccc2-c2ccccc21', '[3*]O[3*]', '[4*]CCCCC[8*]', '[9*]n1ccnc1[14*]', '[8*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]C1(c2ccc([16*])cc2)c2ccccc2-c2ccccc21', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[8*]', ['3', '4']], ['[3*]OC', '[4*]C1(c2ccc([16*])cc2)c2ccccc2-c2ccccc21', ['3', '16']], ['[4*]CCCCC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CCC(=O)O', '[9*]n1ccnc1[14*]', ['8', '14']]] |
Cl.NCc1cc(Oc2cncc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.443606600000001,
"LogP": 2.3230000000000004,
"Molecular Weight": 436.79300000000006,
"QED": 0.7132361258313356
} | C17H17ClF4N4O3 | ['Cl', '[8*]CN', '[14*]c1cc([16*])cc([14*])n1', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[1*]C([6*])=O', '[5*]N1C[C@H](O)[C@@H](F)C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1C[C@H](O)[C@@H](F)C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])cc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])cc([14*])n1', ['8', '14']], ['[8*]CN', '[14*]c1cc([16*])c... |
Cc1c(Cl)cccc1NC(=O)Cn1ccc(=O)c2cccc(F)c21 | {
"ESOL (logS)": -6.290498200000001,
"LogP": 3.741120000000002,
"Molecular Weight": 344.773,
"QED": 0.7865203612813968
} | C18H14ClFN2O2 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2cccc(F)c21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2cccc(F)c21', ['8', '9']]] |
C[C@@](Cc1ccc(C(=O)O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O | {
"ESOL (logS)": -15.834275400000001,
"LogP": 0.23910000000000364,
"Molecular Weight": 728.6519999999998,
"QED": 0.06653278044249555
} | C32H37N6O12P | ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(N)c1', '[5*]N[5*]', '[4*][C@@H](CC(N)=O)C(N)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@]([4*... |
CCn1cc(-c2nn3c(-c4ccc(F)c(F)c4)nnc3s2)cn1 | {
"ESOL (logS)": -5.5575738,
"LogP": 3.014400000000001,
"Molecular Weight": 332.33900000000006,
"QED": 0.5785072235790703
} | C14H10F2N6S | ['[8*]CC', '[9*]n1cc([16*])cn1', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc(F)c(F)c1'] | [['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[14*]c1nn2c([14*])nnc2s1', '[9*]n1cc([16*])cn1', ['14', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc(F)c(F)c1', ['14', '16']]] |
Cc1cccc(Cn2nc(C)c(NC(=O)c3ccncc3)c2C)c1 | {
"ESOL (logS)": -6.663950000000002,
"LogP": 3.503960000000002,
"Molecular Weight": 320.3960000000001,
"QED": 0.8001001102768115
} | C19H20N4O | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 | {
"ESOL (logS)": -5.923608,
"LogP": 1.8036999999999996,
"Molecular Weight": 286.33500000000004,
"QED": 0.8121238253485442
} | C15H18N4O2 | ['[3*]OC', '[1*]C(=O)CCC[8*]', '[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc(N)nc(N)c1[16*]', ['8', '14']], ['[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=C(Nc1ccc(OC2CCOC2)cc1)c1ccc2cc[nH]c2c1 | {
"ESOL (logS)": -6.729033800000001,
"LogP": 3.587900000000002,
"Molecular Weight": 322.364,
"QED": 0.7714067067102897
} | C19H18N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCOC1', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCOC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2nc(C)sc2c1 | {
"ESOL (logS)": -8.649295000000004,
"LogP": 4.731620000000005,
"Molecular Weight": 396.5120000000001,
"QED": 0.6255002199360781
} | C22H24N2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[10*]N1C(=O)C(C)CC1[13*]', '[8*]C[8*]', '[16*]c1ccc2nc(C)sc2c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)C(C)CC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc2nc(C)sc2c1', ['8', '16']], ['[10*]N1C(=O)C(C)CC1[13*]', '[16*]c1cccc([16*])c1[16*]', ['13', '16']]] |
Clc1cccc(-c2ccc(C[NH2+]Cc3cccs3)o2)c1 | {
"ESOL (logS)": -7.704709400000002,
"LogP": 3.925100000000003,
"Molecular Weight": 304.822,
"QED": 0.7603469771750544
} | C16H15ClNOS+ | ['[16*]c1cccc(Cl)c1', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CNC(=O)c1cccc(CN2CCN(C(=O)N(C)C)CC2)c1 | {
"ESOL (logS)": -4.215844800000001,
"LogP": 0.8454000000000002,
"Molecular Weight": 304.39400000000006,
"QED": 0.9003883748158265
} | C16H24N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(OC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -7.013510600000001,
"LogP": 1.0817000000000003,
"Molecular Weight": 586.4580000000003,
"QED": 0.11309959699489372
} | C27H22O15 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@H]1O', '[3*]O[3*]', '[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', '[16*]c1ccc(O)c(O)c1', '[16*]c1cc(O)c(O)c(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@@H]([13... |
Cc1ccncc1NC(=O)NC[C@@H](O)CO | {
"ESOL (logS)": -3.5833112,
"LogP": -0.1352800000000003,
"Molecular Weight": 225.248,
"QED": 0.5735786815947881
} | C10H15N3O3 | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']]] |
CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cnc3ccccc3c2)cc1 | {
"ESOL (logS)": -8.670435600000001,
"LogP": 4.186700000000003,
"Molecular Weight": 476.58300000000014,
"QED": 0.41997041969370885
} | C24H20N4O3S2 | ['[5*]N([5*])C', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1', ['6', '16']]] |
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Te]1 | {
"ESOL (logS)": -10.456923600000007,
"LogP": 8.137100000000007,
"Molecular Weight": 646.8630000000002,
"QED": 0.2848681657921608
} | C29H43Te2+ | ['[7*]=C1C=C(C(C)(C)C)[Te]C(C(C)(C)C)=C1', '[7*]=CC=[7*]', '[7*]=Cc1cc(C(C)(C)C)[te+]c(C(C)(C)C)c1'] | [['[7*]=C1C=C(C(C)(C)C)[Te]C(C(C)(C)C)=C1', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1cc(C(C)(C)C)[te+]c(C(C)(C)C)c1', ['7', '7']]] |
COc1cc([C@H]2O[C@H](c3ccc(O[C@H](C)[C@H](O)c4ccccc4)c(OC)c3)[C@H](C)[C@H]2C)ccc1O[C@H](C)[C@H](O)c1ccccc1 | {
"ESOL (logS)": -16.833082600000008,
"LogP": 7.790400000000011,
"Molecular Weight": 612.7630000000004,
"QED": 0.16890261171219922
} | C38H44O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*][C@H]1O[C@H]([13*])[C@H](C)[C@H]1C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*][C@H](C)[C@@H]([8*])O', '[16*]c1ccccc1', '[3*]OC', '[3*]O[3*]', '[4*][C@H](C)[C@@H]([8*])O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*][C@H](C)[C@@H]([8*])O', ['3', '4']], ['[3*]O[3*]', '[4*][C@H](C)[C@@H]([8*])O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([1... |
CN1CCc2nc(C(=O)NC[C@H](CC(=O)O)NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | {
"ESOL (logS)": -8.740283600000001,
"LogP": 2.2688000000000006,
"Molecular Weight": 475.9580000000002,
"QED": 0.414837053736942
} | C21H22ClN5O4S | ['[14*]c1nc2c(s1)CN(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(s1)CN(C)CC2', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2[nH]1', ['6', '14']]] |
C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)s1 | {
"ESOL (logS)": -7.359033,
"LogP": 4.971400000000001,
"Molecular Weight": 392.105,
"QED": 0.5817878342480519
} | C13H9BrCl2N2OS | ['[6*]C(=O)N/N=C(\\C)c1ccc(Br)s1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[6*]C(=O)N/N=C(\\C)c1ccc(Br)s1', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
CN(C)c1nccc(-c2cccc(NC(=O)Nc3cccc(F)c3)c2)n1 | {
"ESOL (logS)": -7.097988000000001,
"LogP": 3.992700000000002,
"Molecular Weight": 351.38500000000005,
"QED": 0.7455054390499024
} | C19H18FN5O | ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[14*]c1ccnc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cc(C)c(-c2coc(N)c2C#N)cc1OC | {
"ESOL (logS)": -4.9827604,
"LogP": 2.7261000000000006,
"Molecular Weight": 258.27699999999993,
"QED": 0.9148788581872159
} | C14H14N2O3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[16*]c1coc(N)c1C#N', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[16*]c1cc([16*])c(C)cc1[16*]', '[16*]c1coc(N)c1C#N', ['16', '16']]] |
Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(F)c(Cl)c1)nn2C | {
"ESOL (logS)": -5.204351800000001,
"LogP": 3.2867200000000016,
"Molecular Weight": 345.761,
"QED": 0.7748191935855396
} | C17H13ClFN3O2 | ['[14*]c1nn(C)c2ccc(C)cc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(C)cc2c1=O', ['6', '14']]] |
N#CCC(=O)NCCOc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.482648200000002,
"LogP": 2.4020800000000007,
"Molecular Weight": 273.119,
"QED": 0.8377344031763297
} | C11H10Cl2N2O2 | ['[1*]C(=O)CC#N', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C[C@H]2CCCO2)C(=O)[C@@]31C | {
"ESOL (logS)": -7.532780000000003,
"LogP": 2.7360000000000015,
"Molecular Weight": 440.5000000000003,
"QED": 0.4223418759743162
} | C23H28N4O5 | ['[3*]OC', '[10*]N1C(=O)N2CCc3c([nH]c4ccc([16*])cc34)[C@]2(C)C1=O', '[8*]C/N=C(\\O)[C@@H]([8*])C', '[13*][C@H]1CCCO1'] | [['[3*]OC', '[10*]N1C(=O)N2CCc3c([nH]c4ccc([16*])cc34)[C@]2(C)C1=O', ['3', '16']], ['[8*]C/N=C(\\O)[C@@H]([8*])C', '[10*]N1C(=O)N2CCc3c([nH]c4ccc([16*])cc34)[C@]2(C)C1=O', ['8', '10']], ['[8*]C/N=C(\\O)[C@@H]([8*])C', '[13*][C@H]1CCCO1', ['8', '13']]] |
O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccsc23)s1 | {
"ESOL (logS)": -10.270322000000004,
"LogP": 6.247600000000005,
"Molecular Weight": 384.57000000000005,
"QED": 0.5457708860845216
} | C21H24N2OS2 | ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1cccc2ccsc12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc2ccsc12', ['8', '16']]] |
Cn1ccc(CNC(=O)NCC2COC3(CCCCC3)O2)c1 | {
"ESOL (logS)": -5.5069058,
"LogP": 1.9000999999999995,
"Molecular Weight": 307.39400000000006,
"QED": 0.8927528449366328
} | C16H25N3O3 | ['[16*]c1ccn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COC2(CCCCC2)O1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1COC2(CCCCC2)O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccn(C)c1', ['8', '16']]] |
COCC(Nc1ccc(-n2ccnc2)cc1)C1CC1 | {
"ESOL (logS)": -7.2522854,
"LogP": 2.709200000000001,
"Molecular Weight": 257.337,
"QED": 0.864483332163205
} | C15H19N3O | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1', '[15*]C1CC1'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([4*])[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CSc1ccc(Cn2c(=O)cnc3ccccc32)cc1 | {
"ESOL (logS)": -5.541702600000001,
"LogP": 3.1667000000000014,
"Molecular Weight": 282.36800000000005,
"QED": 0.6920992581858961
} | C16H14N2OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(=O)cnc2ccccc21'] | [['[8*]C[8*]', '[9*]n1c(=O)cnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
C=C(C)CSc1nnc(C)n1-c1cccc(NC(C)=O)c1 | {
"ESOL (logS)": -7.036360200000002,
"LogP": 3.202320000000001,
"Molecular Weight": 302.4030000000001,
"QED": 0.6803850123119117
} | C15H18N4OS | ['[4*]CC(=C)C', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1c([14*])nnc1C', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CCNCc1ccc(C#N)cc1F | {
"ESOL (logS)": -4.105236399999999,
"LogP": 1.80688,
"Molecular Weight": 178.20999999999995,
"QED": 0.7657216419854247
} | C10H11FN2 | ['[4*]CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1F'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
O=C(Cn1c(=O)[nH]c2ccccc21)Nc1ccccc1-n1cccn1 | {
"ESOL (logS)": -5.761796199999999,
"LogP": 2.153999999999999,
"Molecular Weight": 333.35100000000006,
"QED": 0.6000238423322375
} | C18H15N5O2 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', ['8', '9']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(NCc1ccccc1COCc1ccccc1)c1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -7.7550994,
"LogP": 1.7448,
"Molecular Weight": 338.367,
"QED": 0.6108276839604572
} | C18H18N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']... |
O=C(Cc1cccs1)N1CCC(c2nnc(C(F)(F)F)o2)CC1 | {
"ESOL (logS)": -5.823263200000001,
"LogP": 3.098600000000002,
"Molecular Weight": 345.34600000000006,
"QED": 0.8576554257435087
} | C14H14F3N3O2S | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCCC(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1 | {
"ESOL (logS)": -7.045566600000003,
"LogP": 2.9025000000000016,
"Molecular Weight": 302.4180000000001,
"QED": 0.9089310708983002
} | C18H26N2O2 | ['[1*]C(=O)CCC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C1Oc2c(ccc(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\c1ccc(O)cc1 | {
"ESOL (logS)": -3.6971173999999998,
"LogP": 0.07229999999999953,
"Molecular Weight": 416.38200000000006,
"QED": 0.23145800992607893
} | C21H20O9 | ['[7*]=C1C(=O)Oc2c1ccc(O)c2[16*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[7*]=Cc1ccc(O)cc1'] | [['[7*]=C1C(=O)Oc2c1ccc(O)c2[16*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[7*]=C1C(=O)Oc2c1ccc(O)c2[16*]', ['13', '16']]] |
COc1ccc(OCCCN2CCCCC2)cc1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -15.098333600000007,
"LogP": 6.380600000000007,
"Molecular Weight": 563.6380000000001,
"QED": 0.2524078005537597
} | C29H32F3NO5S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2cc([16*])ccc2[16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2cc([16*])ccc2[16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)c2cc([16*])ccc2[16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)c2cc([16*])ccc2[16*])cc1', ['3', '16']], ['[4*]CCC[4*... |
COc1ccc(Cc2nc(C)cc(N)n2)cc1C(C)C | {
"ESOL (logS)": -6.099169400000002,
"LogP": 3.0900200000000018,
"Molecular Weight": 271.36400000000003,
"QED": 0.9278876359185461
} | C16H21N3O | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[14*]c1nc(C)cc(N)n1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nc(C)cc(N)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Cn1cnc(C2CCC2)cc1=O)Nc1cc(Cl)ccc1F | {
"ESOL (logS)": -6.405209200000001,
"LogP": 2.942000000000001,
"Molecular Weight": 335.76599999999996,
"QED": 0.9339401750411045
} | C16H15ClFN3O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
CN1C[C@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C | {
"ESOL (logS)": -4.3647242,
"LogP": 1.8814999999999995,
"Molecular Weight": 374.4160000000001,
"QED": 0.8648294900294285
} | C19H23FN4O3 | ['[5*]N1C[C@H]2C[C@@H]1CN2C', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[6*]C(=O)O', '[8*]C(C)(C)C'] | [['[5*]N1C[C@H]2C[C@@H]1CN2C', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['8', '9']]] |
CC(C)c1nccc(-c2nccn2Cc2cnc3ccccc3c2)n1 | {
"ESOL (logS)": -7.070123400000003,
"LogP": 4.060000000000003,
"Molecular Weight": 329.40700000000004,
"QED": 0.5663880237484826
} | C20H19N5 | ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1cnc2ccccc2c1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cnc2ccccc2c1', ['8', '16']], ['[14*]c1ccnc([14*])n1', '[9*]n1ccnc1[14*]', ['14', '14']]] |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)c3cc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)c3)c2)C1 | {
"ESOL (logS)": -50.7673274,
"LogP": 9.613200000000008,
"Molecular Weight": 1795.6470000000002,
"QED": 0.01932626490172309
} | C81H99Cl6N9O18S3 | ['[12*]S(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4... |
Cc1cccc(OCC(=O)NNC(=O)N[C@@H](C)c2ccc(Cl)s2)c1 | {
"ESOL (logS)": -7.362321200000001,
"LogP": 3.180320000000001,
"Molecular Weight": 367.85800000000006,
"QED": 0.7099331087383023
} | C16H18ClN3O3S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)NNC(=O)C[4*]', '[5*]N[5*]', '[4*][C@H]([8*])C', '[14*]c1ccc(Cl)s1'] | [['[1*]C(=O)NNC(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)NNC(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1ccc(Cl)s1', ['8', '14']]] |
Cc1ccc(F)cc1NC(=O)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.634860600000003,
"LogP": 3.7821200000000026,
"Molecular Weight": 329.37500000000017,
"QED": 0.8772427257042199
} | C18H20FN3O2 | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16... |
O=C(NCc1cc2ccccn2n1)c1cc(-c2cccs2)n[nH]1 | {
"ESOL (logS)": -6.0539792,
"LogP": 2.7159000000000004,
"Molecular Weight": 323.381,
"QED": 0.6061912599086057
} | C16H13N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccn2n1', '[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc2ccccn2n1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1', ['14', '14']]] |
CC[NH2+]Cc1c(C)nn(C[C@@H]2CN(CC)CCO2)c1C | {
"ESOL (logS)": -5.886311000000001,
"LogP": 0.3039400000000019,
"Molecular Weight": 281.424,
"QED": 0.8159111086655537
} | C15H29N4O+ | ['[4*]CC', '[5*][NH2+][5*]', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[4*]CC'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC', '[5*]N1CCO[C@H]([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)sc2n1 | {
"ESOL (logS)": -6.529857000000002,
"LogP": 2.645620000000001,
"Molecular Weight": 417.92200000000014,
"QED": 0.7054854571535726
} | C19H20ClN5O2S | ['[14*]c1nn2c(=O)cc(C)nc2s1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nn2c(=O)cc(C)nc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1cccc(C(C)C)c1NC(=O)c1cc(S(N)(=O)=O)c(C)o1 | {
"ESOL (logS)": -6.329070800000001,
"LogP": 2.9195400000000005,
"Molecular Weight": 336.4130000000001,
"QED": 0.895685818847759
} | C16H20N2O4S | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
CC1=CC(=O)N(Cc2c(F)cccc2F)S(=O)(=O)O1 | {
"ESOL (logS)": -3.7768918,
"LogP": 1.4722000000000002,
"Molecular Weight": 289.25900000000007,
"QED": 0.8268173134102905
} | C11H9F2NO4S | ['[10*]N1C(=O)C=C(C)OS1(=O)=O', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[8*]C[8*]', '[10*]N1C(=O)C=C(C)OS1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1csc(-c2ncccn2)n1 | {
"ESOL (logS)": -6.474799200000001,
"LogP": 3.2425000000000015,
"Molecular Weight": 348.3910000000001,
"QED": 0.5900257408065532
} | C17H12N6OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1', '[14*]c1csc([14*])n1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ncccn1', ['14', '14']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1 | {
"ESOL (logS)": -16.70085960000001,
"LogP": 7.700520000000008,
"Molecular Weight": 751.8600000000001,
"QED": 0.13680743986395133
} | C40H39F2N7O4S | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[5*]N1CCC([15*])CC1', '[8*]CCS(C)(=O)=O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', [... |
C=CCc1ccccc1OCC(O)CN1CCn2c(C)nnc2C1 | {
"ESOL (logS)": -7.5836068,
"LogP": 1.57052,
"Molecular Weight": 328.41600000000005,
"QED": 0.7818428152638023
} | C18H24N4O2 | ['[8*]CC=C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCn2c(C)nnc2C1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCn2c(C)nnc2C1', ['4', '5']], ['[8*]CC=C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COCC1CCCN(C(=O)Cc2c(C)noc2C)C1 | {
"ESOL (logS)": -5.2702464,
"LogP": 1.7189400000000001,
"Molecular Weight": 266.341,
"QED": 0.8323445417269767
} | C14H22N2O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC1CCC(C(C)C)C(OCC(=O)NCC(C)N2CCOCC2)C1 | {
"ESOL (logS)": -8.250590600000002,
"LogP": 2.300700000000001,
"Molecular Weight": 340.5080000000002,
"QED": 0.7725536012164573
} | C19H36N2O3 | ['[15*]C1CCC(C)CC1[15*]', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCC(C)CC1[15*]', ['3', '15']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C(C)C', '[15*]C1CCC(C)CC1[15*]', ['8', '15']]] |
CC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2 | {
"ESOL (logS)": -3.327839600000001,
"LogP": 1.9391999999999998,
"Molecular Weight": 299.3780000000001,
"QED": 0.8737317873432122
} | C16H21N5O | ['[1*]C(C)=O', '[5*]N1CCCC2(CCCN2[5*])C1', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C(C)=O', '[5*]N1CCCC2(CCCN2[5*])C1', ['1', '5']], ['[5*]N1CCCC2(CCCN2[5*])C1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']]] |
CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C | {
"ESOL (logS)": -5.415558200000001,
"LogP": 4.245900000000003,
"Molecular Weight": 250.42599999999993,
"QED": 0.7766904124152635
} | C17H30O | ['[8*][C@@H](O)CC', '[15*][C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@@]31C'] | [['[8*][C@@H](O)CC', '[15*][C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@@]31C', ['8', '15']]] |
COCC(C)NC(=O)c1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -5.7471594,
"LogP": 1.2878999999999998,
"Molecular Weight": 278.352,
"QED": 0.8815111214263697
} | C15H22N2O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(c1ccccc1)c1cc(-c2cccc(I)c2)c2ncccc2c1 | {
"ESOL (logS)": -8.241198800000003,
"LogP": 5.737400000000004,
"Molecular Weight": 435.26400000000007,
"QED": 0.3036886259364425
} | C22H14INO | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1cc([16*])c2ncccc2c1', '[16*]c1cccc(I)c1'] | [['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c2ncccc2c1', ['6', '16']], ['[16*]c1cc([16*])c2ncccc2c1', '[16*]c1cccc(I)c1', ['16', '16']]] |
O=C1CCC2C(CCN2C(=O)c2ccno2)N1CC1CC1 | {
"ESOL (logS)": -4.40264,
"LogP": 1.2901,
"Molecular Weight": 289.3350000000001,
"QED": 0.8406900544305576
} | C15H19N3O3 | ['[5*]N1CCC2C1CCC(=O)N2[10*]', '[1*]C([6*])=O', '[14*]c1ccno1', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(C)c3)C2=O)c1 | {
"ESOL (logS)": -5.855590600000003,
"LogP": 4.284940000000003,
"Molecular Weight": 317.4320000000001,
"QED": 0.7703988425590919
} | C22H23NO | ['[7*]=Cc1cccc(C)c1', '[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1cccc(C)c1'] | [['[7*]=Cc1cccc(C)c1', '[7*]=C1CN(C)CC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1cccc(C)c1', ['7', '7']]] |
CN(C)C(=O)N1CCN(C(=O)NC2CCOCC2)CC1 | {
"ESOL (logS)": -2.188778000000001,
"LogP": 0.1742000000000008,
"Molecular Weight": 284.36000000000007,
"QED": 0.7465390136783702
} | C13H24N4O3 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']]] |
Cc1c(NC(=O)N2CCC(O)C2)cccc1N(C)C | {
"ESOL (logS)": -3.6682118,
"LogP": 1.6595199999999999,
"Molecular Weight": 263.341,
"QED": 0.8529305692963101
} | C14H21N3O2 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(O)C1', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(O)C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1C', ['5', '16']]] |
COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 | {
"ESOL (logS)": -7.938060800000003,
"LogP": 4.399700000000004,
"Molecular Weight": 434.8790000000002,
"QED": 0.5695019848798872
} | C24H19ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N(c3ccccc3)O[C@H]2C1=O', '[16*]c1ccccc1Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)[C@H]2[C@@H]([13*])N(c3ccccc3)O[C@H]2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)[C@H]2[C@@H]([13*])N(c3ccccc3)O[C@H]2C1=O', '[16*]c1ccccc1Cl', ['13', '16']]] |
CN(CC(=O)NC1CC1)S(=O)(=O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -6.559088600000001,
"LogP": 1.8924999999999998,
"Molecular Weight": 337.22800000000007,
"QED": 0.8923160246838246
} | C12H14Cl2N2O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)N=C2[O-])cc1 | {
"ESOL (logS)": -8.486244800000001,
"LogP": 3.819340000000003,
"Molecular Weight": 462.9130000000002,
"QED": 0.4257528338251749
} | C25H21ClN3O4- | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[7*]=C1C(=O)N=C([O-])N([10*])C1=O', '[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[7*]=C1C(=O)N=C([O-])N([10*])C1=O', '[7*]=Cc1cc(C)n([9*])c1C', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[7*]=C1C(=O)N=C([O-])N([10*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1cc(-c2cc(F)cc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12 | {
"ESOL (logS)": -10.632787200000003,
"LogP": 5.783500000000004,
"Molecular Weight": 511.48100000000017,
"QED": 0.3104902275774353
} | C25H16F3N3O4S | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cc(F)cc(F)c1', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1ccon1'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[16*]c1cc([16*])c(F)cc1[16*]', ['14', '16']], ['[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cc(F)cc(F)c1', ['16', '... |
NC(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)c1 | {
"ESOL (logS)": -10.109359200000004,
"LogP": 4.426500000000003,
"Molecular Weight": 575.5910000000001,
"QED": 0.35423357927073146
} | C31H28F3N5O3 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])c2c1C(=O)N([10*])CC2', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CC[C@@H](O)C1'] | [['[4*]C[8*]', '[5*]N1CC[C@@H](O)C1', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])c2c1C(=O)N([10*])CC2', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1nc([14*])c2c1C(=O)N([10*])CC2', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1nc([14*])c... |
CC[C@H]([NH2+][C@H](CCO)C1CC1)c1ccccc1Br | {
"ESOL (logS)": -8.4177038,
"LogP": 2.624600000000001,
"Molecular Weight": 313.259,
"QED": 0.7976125421905566
} | C15H23BrNO+ | ['[4*][C@H]([8*])CC', '[5*][NH2+][5*]', '[4*][C@@H]([8*])CCO', '[15*]C1CC1', '[16*]c1ccccc1Br'] | [['[4*][C@H]([8*])CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])CCO', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])CCO', '[15*]C1CC1', ['8', '15']], ['[4*][C@H]([8*])CC', '[16*]c1ccccc1Br', ['8', '16']]] |
CCOC(=O)c1c(C(F)(F)F)nc2ncccc2c1Cl | {
"ESOL (logS)": -5.136442000000001,
"LogP": 3.4787000000000017,
"Molecular Weight": 304.655,
"QED": 0.7971099148469656
} | C12H8ClF3N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2ncccc2c(Cl)c1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2ncccc2c(Cl)c1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2ncccc2c(Cl)c1[16*]', ['8', '14']]] |
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -2.9291346000000003,
"LogP": -8.564500000000002,
"Molecular Weight": 645.6080000000003,
"QED": 0.10348325925697462
} | C25H43NO18 | ['[13*][C@H]1O[C@H](C)[C@@H]([15*])[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H](O)[C@@H]1[15*]', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1[15*]', '[8*]CO', '[5*]N[5*]', '[15*][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H](C)[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[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*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H](O)[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1[15*]', ['3', ... |
COC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1 | {
"ESOL (logS)": -12.687113200000006,
"LogP": 4.852700000000005,
"Molecular Weight": 470.63100000000014,
"QED": 0.2945331950824212
} | C27H34O5S | ['[3*]OC', '[1*]C(=O)CCCC=[7*]', '[7*]=CC[8*]', '[7*]=C[C@@H]1[C@@H]([15*])C(=O)C(C)(C)[C@H]1O', '[7*]=CC(O)C[8*]', '[14*]c1cc2ccccc2s1'] | [['[1*]C(=O)CCCC=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC=[7*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=C[C@@H]1[C@@H]([15*])C(=O)C(C)(C)[C@H]1O', '[7*]=CC(O)C[8*]', ['7', '7']], ['[7*]=CC(O)C[8*]', '[14*]c1cc2ccccc2s1', ['8', '14']], ['[7*]=CC[8*]', '[7*]=C[C@@H]1[C@@H]([15*])C(=O)C(C)(C)[C@H]1O', ['8', '15']]] |
CCC1([N+](=O)[O-])COC(c2ccc(Cl)cc2)OC1 | {
"ESOL (logS)": -5.251407,
"LogP": 2.810900000000001,
"Molecular Weight": 271.70000000000005,
"QED": 0.6263853463969106
} | C12H14ClNO4 | ['[8*]CC', '[13*]C1OCC([15*])([N+](=O)[O-])CO1', '[16*]c1ccc(Cl)cc1'] | [['[8*]CC', '[13*]C1OCC([15*])([N+](=O)[O-])CO1', ['8', '15']], ['[13*]C1OCC([15*])([N+](=O)[O-])CO1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)[C@@H](C)O | {
"ESOL (logS)": -36.09701340000001,
"LogP": -6.69429999999998,
"Molecular Weight": 1365.551999999999,
"QED": 0.026980552651161126
} | C60H100N16O20 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1... | [['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC... |
C=CCn1c(SCc2ccccn2)nc2sccc2c1=O | {
"ESOL (logS)": -7.198341600000002,
"LogP": 3.3313000000000015,
"Molecular Weight": 315.4230000000001,
"QED": 0.41151830888427887
} | C15H13N3OS2 | ['[8*]CC=C', '[9*]n1c([14*])nc2sccc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nc2sccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nc2sccc2c1=O', ['11', '14']]] |
Cc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)CC2)c1C | {
"ESOL (logS)": -9.591116800000004,
"LogP": 4.476840000000004,
"Molecular Weight": 465.5980000000003,
"QED": 0.5027707218895113
} | C25H28FN5OS | ['[16*]c1cccc(C)c1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1F',... |
CCc1nnc(CNc2c(C)cccc2C(N)=O)o1 | {
"ESOL (logS)": -5.732235999999999,
"LogP": 1.6514199999999999,
"Molecular Weight": 260.29699999999997,
"QED": 0.8520450524379586
} | C13H16N4O2 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCc3c(Cl)ccc(F)c32)C1=O | {
"ESOL (logS)": -6.406347400000001,
"LogP": 3.225500000000002,
"Molecular Weight": 415.8520000000001,
"QED": 0.7823525726690682
} | C21H19ClFN3O3 | ['[10*]N1C(=O)N[C@@]([13*])(C)C1=O', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N1CCCc2c(Cl)ccc(F)c21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCc2c(Cl)ccc(F)c21', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)N[C@@]([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)N[C@@]([13*])(C)C1=O', '[16*]c1ccccc1', ['13', '16']]] |
CCn1c(N)nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 | {
"ESOL (logS)": -2.7748239999999997,
"LogP": 0.47759999999999947,
"Molecular Weight": 271.28000000000003,
"QED": 0.7076931050373759
} | C13H13N5O2 | ['[8*]CC', '[9*]n1c(N)nc2c1c(=O)[nH]c(=O)n2[9*]', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1c(N)nc2c1c(=O)[nH]c(=O)n2[9*]', ['8', '9']], ['[9*]n1c(N)nc2c1c(=O)[nH]c(=O)n2[9*]', '[16*]c1ccccc1', ['9', '16']]] |
O=[As]c1ccc2[nH]c(=O)[nH]c2c1 | {
"ESOL (logS)": -1.4097721999999997,
"LogP": -0.4688000000000003,
"Molecular Weight": 224.051,
"QED": 0.6429133561561697
} | C7H5AsN2O2 | ['O=[As]c1ccc2[nH]c(=O)[nH]c2c1'] | [] |
O=c1oc2ccccc2n1CCN1CCCCC1 | {
"ESOL (logS)": -4.633773999999999,
"LogP": 2.0804,
"Molecular Weight": 246.30999999999986,
"QED": 0.8319184736924156
} | C14H18N2O2 | ['[9*]n1c(=O)oc2ccccc21', '[4*]CC[8*]', '[5*]N1CCCCC1'] | [['[4*]CC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
Clc1ccc2[nH]c(C3CNc4ccccc4O3)nc2c1 | {
"ESOL (logS)": -4.391547800000001,
"LogP": 3.7619000000000007,
"Molecular Weight": 285.73400000000004,
"QED": 0.7155669728083857
} | C15H12ClN3O | ['[14*]c1nc2cc(Cl)ccc2[nH]1', '[13*]C1CNc2ccccc2O1'] | [['[13*]C1CNc2ccccc2O1', '[14*]c1nc2cc(Cl)ccc2[nH]1', ['13', '14']]] |
CCn1nc(C(=O)Nc2ccccc2C#N)cc1C | {
"ESOL (logS)": -4.7779186000000005,
"LogP": 2.335400000000001,
"Molecular Weight": 254.293,
"QED": 0.9133677571267541
} | C14H14N4O | ['[8*]CC', '[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])cc1C', ['8', '9']]] |
Cc1occc1C(=O)NCC(=O)Nc1ccc(SC(C)(C)C)cc1 | {
"ESOL (logS)": -7.715688000000002,
"LogP": 3.847120000000002,
"Molecular Weight": 346.4520000000001,
"QED": 0.806889659762918
} | C18H22N2O3S | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1'... |
C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1 | {
"ESOL (logS)": -4.522346200000001,
"LogP": 3.374100000000002,
"Molecular Weight": 216.23599999999993,
"QED": 0.7827282734600551
} | C13H12O3 | ['[16*]c1cc2cc(C(=C)C)oc2cc1O', '[6*]C(C)=O'] | [['[6*]C(C)=O', '[16*]c1cc2cc(C(=C)C)oc2cc1O', ['6', '16']]] |
COc1cccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)c1 | {
"ESOL (logS)": -6.905721200000002,
"LogP": 2.9514400000000016,
"Molecular Weight": 447.47000000000014,
"QED": 0.42461909259282127
} | C24H22FN5O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1c(=O)c2c(nc3n([9*])c(C)c(C)n23)n(C)c1=O', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c2c(nc3n([9*])c(C)c(C)n23)n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1c(=O)c2c(nc3n([9*])c(C)c(C)n23)n(C)c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12 | {
"ESOL (logS)": -8.923337800000002,
"LogP": 2.3766000000000007,
"Molecular Weight": 494.52900000000034,
"QED": 0.5872048938395329
} | C24H22N4O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', ['4', '11']], ['[1*]C(=O)C[8*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', ['8', '13']], ['... |
COc1ccc(CCNC(=O)COC(=O)c2ccccn2)cc1 | {
"ESOL (logS)": -7.5846312,
"LogP": 1.6058999999999999,
"Molecular Weight": 314.341,
"QED": 0.7856224117533848
} | C17H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[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*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '... |
CSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O | {
"ESOL (logS)": -45.859145000000005,
"LogP": -2.710299999999992,
"Molecular Weight": 1591.0699999999993,
"QED": 0.029948141626256385
} | C73H127N19O16S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[... | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[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*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5... |
CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2CCC(=O)O)ccc2c1OCCC2=O | {
"ESOL (logS)": -21.939119400000006,
"LogP": 6.827200000000007,
"Molecular Weight": 568.7070000000003,
"QED": 0.1669073618354529
} | C33H44O8 | ['[8*]CCC', '[16*]c1ccc2c(c1[16*])OCCC2=O', '[3*]O[3*]', '[4*]CCCCCC[8*]', '[16*]c1cccc([16*])c1[16*]', '[3*]O[3*]', '[4*]CCCCCC(=O)O', '[8*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]CCCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1[16*])OCCC2=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]CCC', '[16*]c1ccc2c(c1[16*])OCCC2=O', ['8', '16']], ['[4*]CCCCCC[8*]', '[16*]c1cccc([16*])c1[16*]', ['8',... |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(F)c3)C1=O)N2 | {
"ESOL (logS)": -8.565463200000003,
"LogP": 3.369200000000002,
"Molecular Weight": 574.6560000000004,
"QED": 0.4964903624613576
} | C26H27FN4O6S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21', ['5', '16']], ['[8*]C[8*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -5.007115200000001,
"LogP": 3.128300000000002,
"Molecular Weight": 319.4010000000001,
"QED": 0.7859592950102285
} | C18H25NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c(=O)c3c(O)c4c(cc3oc12)OC(C)(C)C=C4 | {
"ESOL (logS)": -9.020458400000006,
"LogP": 6.264600000000008,
"Molecular Weight": 462.54200000000026,
"QED": 0.24019778551252116
} | C28H30O6 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[16*]c1c(O)c(O)c([16*])c2c(=O)c3c(O)c4c(cc3oc12)OC(C)(C)C=C4', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1c(O)c(O)c([16*])c2c(=O)c3c(O)c4c(cc3oc12)OC(C)(C)C=C4', ['8', '16']], ['[7*]=CC[8*]', '[16*]c1c(O)c(O)c([16*])c2c(=O)c3c(O)c4c(cc3oc12)OC(C)(C)C=C4', ['8', '16']]] |
O=C(NCCO)c1ccc(N2CCCCC2)cc1Cl | {
"ESOL (logS)": -5.5161922,
"LogP": 2.0524,
"Molecular Weight": 282.77099999999996,
"QED": 0.888676008713722
} | C14H19ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
O=C(c1ccc(Cl)cc1O)N1CCN(c2nccs2)CC1 | {
"ESOL (logS)": -4.484226,
"LogP": 2.4645,
"Molecular Weight": 323.80500000000006,
"QED": 0.9221074508233678
} | C14H14ClN3O2S | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', ['6', '16']]] |
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