smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COCCn1nnnc1C(c1ccc2ncccc2c1)N1CCc2ccccc21 | {
"ESOL (logS)": -8.1165198,
"LogP": 3.019800000000001,
"Molecular Weight": 386.4590000000002,
"QED": 0.5073856588360911
} | C22H22N6O | ['[3*]OC', '[4*]CC[8*]', '[9*]n1nnnc1[14*]', '[4*]C([8*])[8*]', '[16*]c1ccc2ncccc2c1', '[5*]N1CCc2ccccc21'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C([8*])[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc2ncccc2c1', ['8', '16']]] |
O=C(CC1CCCC1)N1CCC[C@@H](c2n[nH]c3nccnc23)C1 | {
"ESOL (logS)": -5.335807000000001,
"LogP": 2.6392000000000007,
"Molecular Weight": 313.4050000000001,
"QED": 0.9449704595978499
} | C17H23N5O | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N1CCC[C@@H]([15*])C1', '[14*]c1n[nH]c2nccnc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1n[nH]c2nccnc12', '[5*]N1CCC[C@@H]([15*])C1', ['14', '15']]] |
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCC3CCC4(CCC4)CC3)C[C@H]3C[C@H]32)c2cnccc12 | {
"ESOL (logS)": -8.645208400000001,
"LogP": 3.0999999999999996,
"Molecular Weight": 463.5820000000004,
"QED": 0.6642213023296922
} | C26H33N5O3 | ['[6*]C(C)=O', '[9*]n1nc([14*])c2ccncc21', '[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC2(CCC2)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['6', '13']], ['[6*]C(C)=O', '[9*]n1nc([14*])c2ccncc21', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccn... |
CC(C)(NCC(=O)N1CCCC(C(N)=O)C1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.4944942,
"LogP": 1.8885999999999998,
"Molecular Weight": 337.851,
"QED": 0.861132125753916
} | C17H24ClN3O2 | ['[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C([8*])(C)C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccc(N2CCC3(CN(Cc4ccncc4)CCC3(F)F)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.7444232000000035,
"LogP": 4.184320000000002,
"Molecular Weight": 587.4680000000003,
"QED": 0.5099621119890433
} | C23H25F8N5O4 | ['[14*]c1ccc(C)nn1', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[4*]C[8*]', '[16*]c1ccncc1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', ['4', '5']], ['[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(F)cccc1F | {
"ESOL (logS)": -7.320983800000001,
"LogP": 4.248800000000002,
"Molecular Weight": 361.32900000000006,
"QED": 0.5560281727164416
} | C16H9F2N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccccc2)nc1C | {
"ESOL (logS)": -6.4780496,
"LogP": 2.0665199999999997,
"Molecular Weight": 338.41,
"QED": 0.8424434336210906
} | C14H14N2O4S2 | ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
CC1c2ncc(COCC3CC3)n2CCN1C(=O)c1ccn(C)n1 | {
"ESOL (logS)": -6.295230800000001,
"LogP": 1.7602000000000002,
"Molecular Weight": 329.404,
"QED": 0.8383102474590363
} | C17H23N5O2 | ['[5*]N1CCn2c([14*])cnc2C1C', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])cnc2C1C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccn(C)n1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCn2c([14*])cnc2C1C', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(Nc1cccc(OCCn2cccn2)c1)c1scnc1C1CC1 | {
"ESOL (logS)": -8.990926000000002,
"LogP": 3.548300000000002,
"Molecular Weight": 354.4350000000001,
"QED": 0.7044081865197902
} | C18H18N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cccn1', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1'... |
O=C(Nc1ccccc1)N1CCC([NH2+][C@@H]2CCOC3(CCOCC3)C2)CC1 | {
"ESOL (logS)": -5.295866000000001,
"LogP": 1.9744999999999993,
"Molecular Weight": 374.5050000000002,
"QED": 0.8500967850012692
} | C21H32N3O3+ | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[5*][NH2+][5*]', '[15*][C@@H]1CCOC2(CCOCC2)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCOC2(CCOCC2)C1', ['5', '15']]] |
Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O | {
"ESOL (logS)": -2.9034704,
"LogP": 0.482,
"Molecular Weight": 270.29200000000003,
"QED": 0.6802741906630408
} | C14H14N4O2 | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)n(-c2ccc(CNC(=O)NC(C)c3ccccc3)cn2)n1 | {
"ESOL (logS)": -7.480575800000001,
"LogP": 3.4445400000000017,
"Molecular Weight": 349.43800000000005,
"QED": 0.7410088717306424
} | C20H23N5O | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', ['9'... |
COCC(=O)N1CCC(Nc2cc(Cl)ccc2C#N)CC1 | {
"ESOL (logS)": -5.802659600000001,
"LogP": 2.26098,
"Molecular Weight": 307.7810000000001,
"QED": 0.9264055699496614
} | C15H18ClN3O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C#N', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COC(=O)NCCC(=O)Nc1ccc(C(C)=O)c(C)c1 | {
"ESOL (logS)": -6.0553082,
"LogP": 1.8822199999999996,
"Molecular Weight": 278.308,
"QED": 0.8053396729080283
} | C14H18N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CC1(CNC(=O)Nc2ccc3c(c2)COC3)CCC1 | {
"ESOL (logS)": -5.318044400000001,
"LogP": 3.028500000000002,
"Molecular Weight": 260.337,
"QED": 0.877305045646751
} | C15H20N2O2 | ['[15*]C1(C)CCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]C[8*]', '[15*]C1(C)CCC1', ['8', '15']]] |
O=C(C1CCN(c2ccc(-c3cccs3)nn2)CC1)N1CCCC1 | {
"ESOL (logS)": -5.770958600000003,
"LogP": 3.0439000000000016,
"Molecular Weight": 342.4680000000003,
"QED": 0.8601547887896065
} | C18H22N4OS | ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', '[14*]c1cccs1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1ccc([14*])nn1', '[14*]c1cccs1', ['14', '14']]] |
C=CCNC(=O)NCc1cccc(NC(=O)Nc2cccc(C)c2)c1 | {
"ESOL (logS)": -8.265406800000001,
"LogP": 3.624220000000002,
"Molecular Weight": 338.41100000000006,
"QED": 0.6067472141460118
} | C19H22N4O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]'... |
CCOC(=O)Cn1nc(/C=C/c2ccc(C(C)C)cc2)ccc1=O | {
"ESOL (logS)": -7.926781200000001,
"LogP": 3.100200000000002,
"Molecular Weight": 326.3960000000001,
"QED": 0.7653817439936066
} | C19H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[7*]=Cc1ccc(=O)n([9*])n1', '[7*]=Cc1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[7*]=Cc1ccc(=O)n([9*])n1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=Cc1ccc(=O)n([9*])n1', ['8', '9']], ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
O=C(NC[C@H](O)c1ccccc1Cl)[C@H]1CCCC[NH+]1Cc1cccnc1 | {
"ESOL (logS)": -7.167316399999999,
"LogP": 1.5221999999999989,
"Molecular Weight": 374.89200000000005,
"QED": 0.7178940968700309
} | C20H25ClN3O2+ | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccccc1Cl', '[5*][NH+]1CCCC[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCCC[C@@H]1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*][NH+]1CCCC[C@@H]1[13*]', ['6', '13']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccccc1Cl', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccc(OC)c(CCNC(=O)c2cnn[nH]2)c1 | {
"ESOL (logS)": -6.031507199999998,
"LogP": 0.7943999999999997,
"Molecular Weight": 276.29599999999994,
"QED": 0.814074292867168
} | C13H16N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnn[nH]1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O | {
"ESOL (logS)": -4.152339400000001,
"LogP": 0.5353000000000001,
"Molecular Weight": 368.2420000000001,
"QED": 0.7207487982955928
} | C12H15Cl2N3O4S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1C[C@@H](N)C[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N1C[C@@H](N)C[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](N)C[C@H]1[13*]', ['6', '13']]] |
CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O | {
"ESOL (logS)": -14.197511600000006,
"LogP": 5.984900000000005,
"Molecular Weight": 631.1330000000004,
"QED": 0.18112577822068457
} | C33H35ClN6O5 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([14*])nc1[14*]', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', '[15*]C1CCCC1', '[14*]c1ncc(Cl)cn1', '[7*]=CC(=O)O'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([14*])nc1[14*]', ['3', '14']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([14*])nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[... |
COCCNC(=O)C(C)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 | {
"ESOL (logS)": -8.163212199999998,
"LogP": 2.3682999999999996,
"Molecular Weight": 340.83599999999996,
"QED": 0.5972015180004635
} | C14H17ClN4O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Fc1ccc(C(OCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -9.555191600000002,
"LogP": 3.6830000000000025,
"Molecular Weight": 410.46800000000013,
"QED": 0.5944266179350536
} | C23H24F2N4O | ['[16*]c1ccc(F)cc1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCN3CCCC3)cc2)cc1 | {
"ESOL (logS)": -9.857162800000003,
"LogP": 3.2859000000000016,
"Molecular Weight": 401.45900000000023,
"QED": 0.5174929293795649
} | C22H27NO6 | ['O=C(O)C(=O)O', '[16*]c1ccccc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCOc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1 | {
"ESOL (logS)": -8.828895800000002,
"LogP": 3.3542000000000014,
"Molecular Weight": 337.379,
"QED": 0.6483142556424769
} | C19H19N3O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncc[nH]1', '[16*]c1ccc([16*... |
Cl.O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CC=C(c3ccccc3)CC2)C1 | {
"ESOL (logS)": -11.597889800000004,
"LogP": 6.910700000000006,
"Molecular Weight": 640.024,
"QED": 0.2848311577028214
} | C31H28ClF6N3O3 | ['Cl', '[1*]C([6*])=O', '[16*]c1ccncc1[16*]', '[8*]C(F)(F)F', '[5*]N1CCCC([15*])([15*])C1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N1CC=C(c2ccccc2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC=C(c2ccccc2)CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCCC([15*])([15*])C1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccn... |
COC(CNC(=O)c1ccc(F)cc1F)c1ccccc1C | {
"ESOL (logS)": -7.371162400000001,
"LogP": 3.3907200000000017,
"Molecular Weight": 305.324,
"QED": 0.9192936478862705
} | C17H17F2NO2 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCCc1ccc(S(=O)(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)cc1 | {
"ESOL (logS)": -8.464994600000004,
"LogP": 4.475020000000004,
"Molecular Weight": 392.8600000000001,
"QED": 0.47258703504909017
} | C19H17ClO5S | ['[8*]CCC', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c(C)c(Cl)c(=O)oc2c1'] | [['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c(C)c(Cl)c(=O)oc2c1', ['3', '16']], ['[8*]CCC', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1 | {
"ESOL (logS)": -5.4674918,
"LogP": 3.114420000000001,
"Molecular Weight": 286.35600000000005,
"QED": 0.6721839402703343
} | C15H14N2O2S | ['[16*]c1cccc(C)c1', '[5*]NC(=S)N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1'] | [['[1*]C(=O)C=[7*]', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']]] |
Cc1cc(S(C)(=O)=O)ccc1NC(=O)Cn1ncc2ccccc21 | {
"ESOL (logS)": -6.0368892,
"LogP": 2.38692,
"Molecular Weight": 343.4080000000001,
"QED": 0.7885271576360583
} | C17H17N3O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21', ['8', '9']]] |
CCN(CC)CCOC(=O)C(CC)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.095420800000003,
"LogP": 4.267700000000004,
"Molecular Weight": 339.47900000000004,
"QED": 0.6391409011895727
} | C22H29NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C([8*])([8*])CC', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])([8*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([8*])([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])([8*])CC', '... |
CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -8.488718400000003,
"LogP": 4.872400000000003,
"Molecular Weight": 324.37199999999996,
"QED": 0.7873101539533499
} | C16H16F2NO2S- | ['[8*][C@H](C)CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*][N-][5*]', '[16*]c1cc(F)ccc1F'] | [['[5*][N-][5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*][N-][5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[8*][C@H](C)CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CCN(Cc1ccccc1)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1 | {
"ESOL (logS)": -5.225802399999999,
"LogP": -0.7230000000000005,
"Molecular Weight": 364.402,
"QED": 0.5292724715052558
} | C17H24N4O5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[9*]n1cc([14*])nn1', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1cc([14*])nn1', ['5', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[13*][C@@H]1O[C@H]([13*])[C@... |
O=Cc1ccc(-c2ccn[nH]2)o1 | {
"ESOL (logS)": -2.9951035999999993,
"LogP": 1.4821999999999997,
"Molecular Weight": 162.14799999999997,
"QED": 0.6801621790010418
} | C8H6N2O2 | ['[14*]c1ccc(C=O)o1', '[14*]c1ccn[nH]1'] | [['[14*]c1ccc(C=O)o1', '[14*]c1ccn[nH]1', ['14', '14']]] |
Cc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 | {
"ESOL (logS)": -10.581246200000002,
"LogP": 3.178320000000002,
"Molecular Weight": 388.53300000000013,
"QED": 0.6927328191733411
} | C21H28N2O3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CCSc1nnc(N)n1C(C)C(=O)Nc1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -7.1224304,
"LogP": 2.1304,
"Molecular Weight": 348.43200000000013,
"QED": 0.6889559120055312
} | C15H20N6O2S | ['[4*]CC', '[11*]S[11*]', '[9*]n1c([14*])nnc1N', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1c([14*])nnc1N', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14... |
NC(=O)N/N=C/c1c(-c2ccccc2)n(CC(=O)c2ccc(Br)cc2)c2ccccc12 | {
"ESOL (logS)": -9.9533622,
"LogP": 4.955900000000003,
"Molecular Weight": 475.3460000000001,
"QED": 0.23469678398033045
} | C24H19BrN4O2 | ['[9*]n1c([14*])c(/C=N/NC(N)=O)c2ccccc21', '[16*]c1ccccc1', '[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c([14*])c(/C=N/NC(N)=O)c2ccccc21', ['8', '9']], ['[9*]n1c([14*])c(/C=N/NC(N)=O)c2ccccc21', '[16*]c1ccccc1', ['14', '16']]] |
N[C@]12CCC[C@H](C[C@H](n3c(=O)c(C(=O)O)nc4ccccc43)C1)N2C1CC2CCCC(C2)C1 | {
"ESOL (logS)": -6.787591600000004,
"LogP": 3.9079000000000033,
"Molecular Weight": 450.58300000000037,
"QED": 0.7352516263118067
} | C26H34N4O3 | ['[5*]N1[C@@H]2CCC[C@@]1(N)C[C@@H]([15*])C2', '[9*]n1c(=O)c([14*])nc2ccccc21', '[6*]C(=O)O', '[15*]C1CC2CCCC(C1)C2'] | [['[5*]N1[C@@H]2CCC[C@@]1(N)C[C@@H]([15*])C2', '[15*]C1CC2CCCC(C1)C2', ['5', '15']], ['[6*]C(=O)O', '[9*]n1c(=O)c([14*])nc2ccccc21', ['6', '14']], ['[9*]n1c(=O)c([14*])nc2ccccc21', '[5*]N1[C@@H]2CCC[C@@]1(N)C[C@@H]([15*])C2', ['9', '15']]] |
O=C(c1ccc2c(c1)OCO2)N1CCN(c2nccs2)CC1 | {
"ESOL (logS)": -4.04724,
"LogP": 1.8342,
"Molecular Weight": 317.37000000000006,
"QED": 0.8457373947748994
} | C15H15N3O3S | ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[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*]c1ccc2c(c1)OCO2', ['6', '16']]] |
Cc1ccc(CNC(=O)COC(=O)c2cnc(C)cn2)cc1 | {
"ESOL (logS)": -5.986829200000001,
"LogP": 1.56664,
"Molecular Weight": 299.33,
"QED": 0.847482524808511
} | C16H17N3O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -7.188926600000002,
"LogP": 3.403800000000002,
"Molecular Weight": 468.4730000000001,
"QED": 0.4204492954318825
} | C25H20N6O4 | ['[13*][C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc(O)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[13*][C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O', ['5', '13']], ['[14*]c1noc(O)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(CNC(=O)Nc2cc3[nH]nc(C4CC4)c3cn2)cc1 | {
"ESOL (logS)": -7.164102600000002,
"LogP": 3.1656000000000013,
"Molecular Weight": 337.38300000000015,
"QED": 0.6666609897798492
} | C18H19N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc2[nH]nc([14*])c2cn1... |
Cc1cc(C(=O)COC(=O)c2cc[nH]n2)c(C)n1C1CC1 | {
"ESOL (logS)": -6.313041,
"LogP": 2.2026399999999997,
"Molecular Weight": 287.3190000000001,
"QED": 0.6752926327995575
} | C15H17N3O3 | ['[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
CC(=O)OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -8.260718800000001,
"LogP": 2.4175000000000004,
"Molecular Weight": 513.4990000000003,
"QED": 0.41834039980523446
} | C26H27NO10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H]([15*])[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H]([15*])[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3... |
CN(C)c1cc(CNC(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc[nH+]1 | {
"ESOL (logS)": -6.921435600000001,
"LogP": 2.127,
"Molecular Weight": 382.48800000000006,
"QED": 0.8314726386875861
} | C21H28N5O2+ | ['[5*]N(C)C', '[14*]c1cc([16*])cc[nH+]1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])cc[nH+]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H... |
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/c4ccc(C)cc4)C(N)=O)C(=O)O)[C@@H](NC(=O)C(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C | {
"ESOL (logS)": -29.096096000000003,
"LogP": 3.4443200000000083,
"Molecular Weight": 1335.5119999999997,
"QED": 0.016356803253319036
} | C70H90N6O20 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@@]2(O)[C@@H]([15*])[C@@H]3[C@]4([15*])CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CCCC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)CC[C@@H]([4*])C(N)=O', '[5*]N[5*... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(... |
CN1CCN(C23CCNC(C(c4ccccc4)C2)C(c2ccccc2)C3)CC1 | {
"ESOL (logS)": -6.4528890000000025,
"LogP": 3.6959000000000026,
"Molecular Weight": 375.5600000000002,
"QED": 0.8825456114852136
} | C25H33N3 | ['[5*]N1CCN(C)CC1', '[15*]C1CC2([15*])CCNC1C([15*])C2', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]N1CCN(C)CC1', '[15*]C1CC2([15*])CCNC1C([15*])C2', ['5', '15']], ['[15*]C1CC2([15*])CCNC1C([15*])C2', '[16*]c1ccccc1', ['15', '16']], ['[15*]C1CC2([15*])CCNC1C([15*])C2', '[16*]c1ccccc1', ['15', '16']]] |
Cc1cnc(CCNC(=O)c2cc(Cl)c3c(c2)OCCO3)s1 | {
"ESOL (logS)": -6.299289800000002,
"LogP": 2.8486200000000013,
"Molecular Weight": 338.81600000000014,
"QED": 0.9308567227928017
} | C15H15ClN2O3S | ['[14*]c1ncc(C)s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ncc(C)s1', ['8', '14']]] |
CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | {
"ESOL (logS)": -11.922117400000003,
"LogP": 3.691900000000002,
"Molecular Weight": 605.8420000000003,
"QED": 0.39217298229655323
} | C32H51N3O6S | ['[8*]C(C)C', '[13*][C@H]1[C@@H]([15*])CCS1(=O)=O', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1C[C@H]2CCCC[C@H]2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1[C@@H]([15*])CCS1(=O)=O', ['3', '15']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1C[C@H]2CCCC[C@H]... |
Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccncc3)c2)c1 | {
"ESOL (logS)": -7.5120048000000015,
"LogP": 3.406220000000002,
"Molecular Weight": 358.40100000000007,
"QED": 0.5414860487477495
} | C21H18N4O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)N/N=C/c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[6*]C(=O)N/N=C/c1ccncc1', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COCCOCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O | {
"ESOL (logS)": -11.569886600000002,
"LogP": -0.03519999999999757,
"Molecular Weight": 471.62300000000016,
"QED": 0.3797258962339489
} | C16H29N3O7S3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[4*]CC[8*]', '[13*]C1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O'] | [['[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']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[13*... |
NC12CC3CC(C1)CC(NC(=O)c1ccc(O)c4[nH]c(-c5cccs5)nc14)(C3)C2 | {
"ESOL (logS)": -6.378314400000002,
"LogP": 3.776900000000002,
"Molecular Weight": 408.52700000000016,
"QED": 0.5293602080366844
} | C22H24N4O2S | ['[15*]C12CC3CC(C1)CC(N)(C3)C2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(C1)CC(N)(C3)C2', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', ['6', '16']], ['[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[14*]c1cccs1', ['14', '14']]] |
COC(=O)c1cccc(S(=O)(=O)Oc2ccccc2)c1C | {
"ESOL (logS)": -5.9753734000000005,
"LogP": 2.5493200000000007,
"Molecular Weight": 306.339,
"QED": 0.6411058725200898
} | C15H14O5S | ['[3*]OC', '[1*]C([6*])=O', '[3*]OS(=O)(=O)c1cccc([16*])c1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OS(=O)(=O)c1cccc([16*])c1C', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[3*]OS(=O)(=O)c1cccc([16*])c1C', ['6', '16']]] |
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1 | {
"ESOL (logS)": -11.174942000000005,
"LogP": 3.784600000000003,
"Molecular Weight": 584.6200000000005,
"QED": 0.35833011153425687
} | C30H34F2N4O6 | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])([15*])CC1', '[1*]C([6*])=O', '[3*]OC', '[16*]c1ccccc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', ['1', '10']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5... |
Cc1occc1C(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1 | {
"ESOL (logS)": -7.191255,
"LogP": 1.95872,
"Molecular Weight": 334.39700000000005,
"QED": 0.8450549965879425
} | C16H18N2O4S | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
O/N=C(/C[n+]1csc2ccccc21)c1ccccc1 | {
"ESOL (logS)": -5.398362800000001,
"LogP": 3.0673000000000012,
"Molecular Weight": 269.349,
"QED": 0.3372056548259257
} | C15H13N2OS+ | ['O/N=C(/C[n+]1csc2ccccc21)c1ccccc1'] | [] |
c1ccc(-c2nccc(Sc3nc4ncccn4n3)n2)cc1 | {
"ESOL (logS)": -5.218869799999999,
"LogP": 2.7325,
"Molecular Weight": 306.354,
"QED": 0.5420876458620113
} | C15H10N6S | ['[16*]c1ccccc1', '[14*]c1ccnc([14*])n1', '[11*]S[11*]', '[14*]c1nc2ncccn2n1'] | [['[11*]S[11*]', '[14*]c1ccnc([14*])n1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nc2ncccn2n1', ['11', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(Cc1ccsc1)Nc1nccn(C2CC2)c1=O | {
"ESOL (logS)": -6.5415014000000005,
"LogP": 2.6828000000000003,
"Molecular Weight": 275.377,
"QED": 0.9122983602480457
} | C14H17N3OS | ['[4*]C(C)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', '[15*]C1CC1'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[9*]n1ccnc([14*])c1=O', '[15*]C1CC1', ['9', '15']]] |
O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)ccn2)CC1 | {
"ESOL (logS)": -9.770957600000003,
"LogP": 2.323100000000001,
"Molecular Weight": 496.0330000000003,
"QED": 0.4778408603607275
} | C22H30ClN5O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@@H]1C[C@@H]2C=C[C@@H]1C2', '[5*]NS(=O)(=O)N1CCC([15*])CC1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NS(=O)(=O)N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']], ['[4*]C[8*]', '[15*][C@@H]1C[C@@H... |
CCNC(=O)c1csc(-c2cccc(OCC)c2)n1 | {
"ESOL (logS)": -6.787293200000001,
"LogP": 2.9585000000000017,
"Molecular Weight": 276.36099999999993,
"QED": 0.9131041705463036
} | C14H16N2O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)CC(=O)Nc1cc(-n2nnnc2C2CC2)ccc1F | {
"ESOL (logS)": -6.702656200000001,
"LogP": 2.663400000000001,
"Molecular Weight": 303.341,
"QED": 0.9213536864273462
} | C15H18FN5O | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(F)c([16*])c1', ['9', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(=O)[nH]cc1C(=O)Nc1nn(-c2ccccc2Cl)cc1C | {
"ESOL (logS)": -5.7316514000000005,
"LogP": 3.083140000000001,
"Molecular Weight": 342.78600000000006,
"QED": 0.7672294144278553
} | C17H15ClN4O2 | ['[16*]c1c[nH]c(=O)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc(C)c([14*])n1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc(C)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(=O)cc1C', ['6', '16']], ['[9*]n1cc(C)c([14*])n1', '[16*]c1ccccc1Cl', ['9', '16']]] |
Cc1ccc(SN[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC(C)C)cc1 | {
"ESOL (logS)": -9.829342000000002,
"LogP": 4.635920000000003,
"Molecular Weight": 368.5020000000001,
"QED": 0.47129010085278517
} | C21H24N2O2S | ['[16*]c1ccc(C)cc1', '[5*]NS[11*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NS[11*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[5*]NS[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
Cc1cccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)c1 | {
"ESOL (logS)": -8.060577600000002,
"LogP": 4.020940000000002,
"Molecular Weight": 384.41700000000014,
"QED": 0.308447710079489
} | C18H16N4O4S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c([16*])cc(=O)oc2cc1C', '[8*]CN=[N+]=[N-]'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c([16*])cc(=O)oc2cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[8*]CN=[N+]=[N-]', '[12*]S(=O)(=O)c1cc2c([16*])cc(=O)oc2cc1C', ['8', '16']]] |
CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCCCC)=N1 | {
"ESOL (logS)": -11.0563268,
"LogP": 3.4684000000000017,
"Molecular Weight": 369.5540000000001,
"QED": 0.44207207731126136
} | C19H39N5O2 | ['CC(=O)O', '[4*]CCCCCCCC', '[5*]NC1=NC(C)(C)NC(N[5*])=N1', '[4*]CCCC'] | [['[4*]CCCCCCCC', '[5*]NC1=NC(C)(C)NC(N[5*])=N1', ['4', '5']], ['[4*]CCCC', '[5*]NC1=NC(C)(C)NC(N[5*])=N1', ['4', '5']]] |
O=C(NC[C@H]1CCCO1)NNC(=O)c1cc(F)cc(Br)c1 | {
"ESOL (logS)": -4.9751905999999995,
"LogP": 1.7111999999999994,
"Molecular Weight": 360.18300000000005,
"QED": 0.7184449594130334
} | C13H15BrFN3O3 | ['[1*]C(=O)NNC([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1CCCO1', '[16*]c1cc(F)cc(Br)c1'] | [['[1*]C(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)NNC([6*])=O', '[16*]c1cc(F)cc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
CC(Nc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12)c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -11.325053000000004,
"LogP": 8.155700000000005,
"Molecular Weight": 469.5100000000001,
"QED": 0.28217477431440274
} | C29H22F3N3 | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ... |
COc1ccc(N2CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)cc1 | {
"ESOL (logS)": -7.986844600000001,
"LogP": 2.6202000000000005,
"Molecular Weight": 395.50300000000016,
"QED": 0.8144095602400634
} | C23H29N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CCC1OCCc2cc([16*])ccc21', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC1OCCc2cc([16*])ccc21', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[4*]CCC1OCCc2cc([16*])ccc21', ['6', '16']]] |
Cl.c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1 | {
"ESOL (logS)": -8.045173,
"LogP": 3.119600000000002,
"Molecular Weight": 332.87499999999994,
"QED": 0.8793058325176331
} | C19H25ClN2O | ['Cl', '[16*]c1ccccc1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCNCC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(C(=O)N2CCCCC2)cnc2nc(-c3ccncc3)nn12 | {
"ESOL (logS)": -4.2588230000000005,
"LogP": 2.12082,
"Molecular Weight": 322.372,
"QED": 0.7221274237519079
} | C17H18N6O | ['[14*]c1nc2ncc([16*])c(C)n2n1', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ncc([16*])c(C)n2n1', ['6', '16']], ['[14*]c1nc2ncc([16*])c(C)n2n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc2c(c[n+]3c4c2cc(Cc2cccc(C)c2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] | {
"ESOL (logS)": -7.574078600000003,
"LogP": 2.6389200000000006,
"Molecular Weight": 544.4450000000004,
"QED": 0.25794122935746383
} | C30H26BrNO4 | ['[3*]OC', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', '[8*]C[8*]', '[16*]c1cccc(C)c1', '[3*]OC', '[Br-]'] | [['[3*]OC', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]... |
Nc1ccc(-c2nnc(-c3ccc(N)c(N)c3)o2)cc1N | {
"ESOL (logS)": -3.4357154000000003,
"LogP": 1.7324000000000002,
"Molecular Weight": 282.3070000000001,
"QED": 0.5238098036744632
} | C14H14N6O | ['[16*]c1ccc(N)c(N)c1', '[14*]c1nnc([14*])o1', '[16*]c1ccc(N)c(N)c1'] | [['[14*]c1nnc([14*])o1', '[16*]c1ccc(N)c(N)c1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(N)c(N)c1', ['14', '16']]] |
CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F)(C3)C2 | {
"ESOL (logS)": -7.7970814000000015,
"LogP": 2.975900000000001,
"Molecular Weight": 437.4620000000001,
"QED": 0.6956039233498089
} | C22H26F3N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', '[1*]C([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[5*]N[5*]', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', ['5', '15']], ['[1*]C([6*])=O', '[15... |
N#Cc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -6.316689200000001,
"LogP": 1.9821799999999998,
"Molecular Weight": 310.309,
"QED": 0.9130902879637948
} | C17H14N2O4 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[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(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1 | {
"ESOL (logS)": -6.317025200000001,
"LogP": 1.9886,
"Molecular Weight": 320.356,
"QED": 0.5752877545008155
} | C17H16N6O | ['[8*]CC', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CNCCCCCCCCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -17.276528800000005,
"LogP": 7.940800000000009,
"Molecular Weight": 669.004,
"QED": 0.16059924968446926
} | C41H68N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCCCCCCCN'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*... |
CCOC(=O)CCC(=O)NC1CCCc2ccccc21 | {
"ESOL (logS)": -6.5729626,
"LogP": 2.5235000000000003,
"Molecular Weight": 275.348,
"QED": 0.840074640894876
} | C16H21NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
N=C(N)NCc1ccc(C(=O)NCCC(=O)N2CCC(C(=O)O)CC2)cc1 | {
"ESOL (logS)": -6.8247049,
"LogP": 0.11277000000000048,
"Molecular Weight": 375.42900000000014,
"QED": 0.33736137418010503
} | C18H25N5O4 | ['[5*]NC(=N)N', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c... |
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(Br)c1 | {
"ESOL (logS)": -6.3043651999999994,
"LogP": 2.4461000000000004,
"Molecular Weight": 391.181,
"QED": 0.36069498242852166
} | C15H11BrN4O4 | ['[1*]C(=O)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -8.9828702,
"LogP": 3.7154000000000025,
"Molecular Weight": 455.511,
"QED": 0.5916920543907888
} | C23H22FN3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C)(C)OC(=O)NCc1ccc(C#N)c(F)c1 | {
"ESOL (logS)": -4.322603000000001,
"LogP": 2.722080000000001,
"Molecular Weight": 250.27299999999997,
"QED": 0.8773553532750826
} | C13H15FN2O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)c(F)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)c(F)c1', ['8', '16']]] |
O=C(NCC#Cc1ccc2nccc(OCC3CCCCO3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O | {
"ESOL (logS)": -10.733146000000005,
"LogP": 4.452400000000004,
"Molecular Weight": 543.5700000000003,
"QED": 0.3485153854937925
} | C31H27F2N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccc2nccc([16*])c2c1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC#Cc1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]CC#Cc1ccc2nccc([16*])c2c1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[4*... |
CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)CC1 | {
"ESOL (logS)": -7.114222200000001,
"LogP": 2.630200000000001,
"Molecular Weight": 362.4510000000001,
"QED": 0.8866617256804823
} | C18H22N2O4S | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(C(=O)c2cccc(/C=C/C(=O)O[C@H]3C[C@H]4OC[C@@]4(OC(C)=O)[C@H]4[C@H](OCc5ccccc5)[C@]5(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]34C)C5(C)C)c2)cc1 | {
"ESOL (logS)": -17.014474600000003,
"LogP": 6.087100000000007,
"Molecular Weight": 878.9680000000001,
"QED": 0.0724452337462252
} | C50H54O14 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[7*]=Cc1cccc([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O'... | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@... |
COc1cc(CNc2ccccn2)cc(Cl)c1O | {
"ESOL (logS)": -5.973833400000001,
"LogP": 3.0613000000000015,
"Molecular Weight": 264.712,
"QED": 0.8911500483588812
} | C13H13ClN2O2 | ['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c(Cl)c1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCCC(NC(=O)C2CCC(F)(F)CC2)C1 | {
"ESOL (logS)": -5.300179600000002,
"LogP": 3.327600000000002,
"Molecular Weight": 346.41800000000006,
"QED": 0.8342824548493732
} | C17H28F2N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1', ['6', '15']]] |
Cc1[nH]ncc1CCCNC(=O)NC1c2ccccc2CC1O | {
"ESOL (logS)": -6.0403904,
"LogP": 1.60822,
"Molecular Weight": 314.38900000000007,
"QED": 0.6320625362528164
} | C17H22N4O2 | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1c2ccccc2CC1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1c2ccccc2CC1O', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']]] |
Cc1nn(C)c(C)c1C(=O)NCC(=O)Nc1nccs1 | {
"ESOL (logS)": -4.6338045999999995,
"LogP": 0.8619399999999996,
"Molecular Weight": 293.352,
"QED": 0.874803451027162
} | C12H15N5O2S | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[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']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']]] |
COc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1OC | {
"ESOL (logS)": -8.096396600000002,
"LogP": 3.3297000000000017,
"Molecular Weight": 319.78800000000007,
"QED": 0.888109380498407
} | C17H18ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1[nH]c2ccccc2c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | {
"ESOL (logS)": -5.1755032,
"LogP": 3.4480200000000005,
"Molecular Weight": 335.36300000000006,
"QED": 0.6705963549134217
} | C19H17N3O3 | ['[16*]c1c(C)[nH]c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']]] |
Cc1ccc2cccc(OC(=O)COc3ccccc3)c2n1 | {
"ESOL (logS)": -6.576997,
"LogP": 3.5276200000000015,
"Molecular Weight": 293.322,
"QED": 0.5451964653973611
} | C18H15NO3 | ['[16*]c1cccc2ccc(C)nc12', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CCOc1ccccc1NC(=O)NCCc1cc(=O)[nH]c(C)n1 | {
"ESOL (logS)": -6.9394067999999995,
"LogP": 1.8412199999999996,
"Molecular Weight": 316.361,
"QED": 0.7574247950504376
} | C16H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cc(=O)[nH]c(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cc(=O)[nH]c(C)n1', ['8', '14']... |
Cc1ccccc1OC(=O)CCCc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -8.451848400000001,
"LogP": 3.973320000000003,
"Molecular Weight": 322.364,
"QED": 0.5072488174518649
} | C19H18N2O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccccc1NC(=O)CSc1nccn1-c1ccccc1 | {
"ESOL (logS)": -8.263775,
"LogP": 3.6117000000000017,
"Molecular Weight": 339.42,
"QED": 0.6971418041005002
} | C18H17N3O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccncc2)c1 | {
"ESOL (logS)": -8.083530400000003,
"LogP": 4.1952000000000025,
"Molecular Weight": 370.41200000000003,
"QED": 0.5717313300758184
} | C22H18N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc([16*])c1', ['14'... |
CCN(Cc1cccc(NC(=O)N2CCOCC2)c1)C(C)=O | {
"ESOL (logS)": -5.6383766,
"LogP": 1.9190999999999998,
"Molecular Weight": 305.378,
"QED": 0.9241936237342434
} | C16H23N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['... |
CCCc1nnc(NC(=O)c2cc(=O)oc3cc(OC)ccc23)s1 | {
"ESOL (logS)": -6.953833000000001,
"LogP": 2.8579000000000008,
"Molecular Weight": 345.38000000000005,
"QED": 0.7146447627185714
} | C16H15N3O4S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['6', '16']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCc2c[nH]c3ccccc23)N1C(=O)c1ccccc1 | {
"ESOL (logS)": -10.722746200000003,
"LogP": 4.908800000000004,
"Molecular Weight": 463.58100000000013,
"QED": 0.3826881122734689
} | C30H29N3O2 | ['[5*]N1[C@H](C)C=CC1([13*])[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H](C)C=CC1([13*])[13*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H](C)C=CC1([13*])[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1[C@H](C)C=CC1([13*])[13*]', ['8... |
Cc1[nH]c(-c2ccccc2[O-])[n+]([O-])c1-c1ccccc1 | {
"ESOL (logS)": -4.256206000000001,
"LogP": 2.3641200000000007,
"Molecular Weight": 265.292,
"QED": 0.5706960568535439
} | C16H13N2O2- | ['[14*]c1[nH]c(C)c([14*])[n+]1[O-]', '[16*]c1ccccc1[O-]', '[16*]c1ccccc1'] | [['[14*]c1[nH]c(C)c([14*])[n+]1[O-]', '[16*]c1ccccc1[O-]', ['14', '16']], ['[14*]c1[nH]c(C)c([14*])[n+]1[O-]', '[16*]c1ccccc1', ['14', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.