smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(CCC(=O)Nc2ccc3nc(C)oc3c2)cc(OC)c1 | {
"ESOL (logS)": -8.340923400000001,
"LogP": 3.7247200000000023,
"Molecular Weight": 340.3790000000001,
"QED": 0.7400719964578608
} | C19H20N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
Cc1oc(CO)cc1C(=O)OCc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.527653000000001,
"LogP": 2.4873200000000004,
"Molecular Weight": 314.29699999999997,
"QED": 0.7221742952279963
} | C16H14N2O5 | ['[14*]c1cc([16*])c(C)o1', '[8*]CO', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[8*]CO', '[14*]c1cc([16*])c(C)o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(CCNC(=O)c2ccco2)cc1OC | {
"ESOL (logS)": -7.0865438,
"LogP": 2.2693000000000003,
"Molecular Weight": 275.30400000000003,
"QED": 0.8781751668677875
} | C15H17NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[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', '[14*]c1ccco1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CN(Cc1nc(-c2cccnc2)no1)Cc1cc(C(N)=O)cs1 | {
"ESOL (logS)": -7.006307,
"LogP": 1.924,
"Molecular Weight": 329.38500000000005,
"QED": 0.7417209018887683
} | C15H15N5O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1', '[4*]C[8*]', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Clc1c2ncccc2cc2nc(-c3ccoc3)[nH]c12 | {
"ESOL (logS)": -4.5235192,
"LogP": 4.024500000000001,
"Molecular Weight": 269.691,
"QED": 0.5676105515599765
} | C14H8ClN3O | ['[14*]c1nc2cc3cccnc3c(Cl)c2[nH]1', '[16*]c1ccoc1'] | [['[14*]c1nc2cc3cccnc3c(Cl)c2[nH]1', '[16*]c1ccoc1', ['14', '16']]] |
Cc1cccc(Cc2nc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -4.7473398000000016,
"LogP": 3.4621200000000014,
"Molecular Weight": 222.29100000000005,
"QED": 0.7063588142145533
} | C15H14N2 | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[8*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCCNC(=O)NCCNC(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -7.070454,
"LogP": 1.1342,
"Molecular Weight": 279.34,
"QED": 0.6546857256358488
} | C14H21N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', ... |
CC(C)CC(C)OCCC(=O)Nn1cnc2ccccc21 | {
"ESOL (logS)": -8.3412008,
"LogP": 2.947700000000001,
"Molecular Weight": 289.379,
"QED": 0.8522896219967788
} | C16H23N3O2 | ['[4*]C(C)CC(C)C', '[3*]O[3*]', '[4*]CCC(=O)Nn1cnc2ccccc21'] | [['[3*]O[3*]', '[4*]C(C)CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(=O)Nn1cnc2ccccc21', ['3', '4']]] |
COC(=O)CCCCNC1(c2ccccc2Cl)CCCCC1=O | {
"ESOL (logS)": -9.059770400000001,
"LogP": 3.6113000000000026,
"Molecular Weight": 337.84700000000026,
"QED": 0.6096853143022896
} | C18H24ClNO3 | ['[3*]OC', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[15*]C1([15*])CCCCC1=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1=O', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1=O', '[16*]c1ccccc1Cl', ['15', '16']]] |
O=C(O)c1ccc(C2(NC(=O)C3CC(F)(F)CCN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 | {
"ESOL (logS)": -9.970727800000002,
"LogP": 4.808800000000004,
"Molecular Weight": 482.4490000000001,
"QED": 0.580316832836312
} | C24H23F5N2O3 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC(F)(F)CC1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC(F)(F)CC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(F)(F)CC1[13*]', ['6', '13']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F... |
CC(NC(=O)COCc1nc2ccccc2s1)C1CC1 | {
"ESOL (logS)": -7.468793600000001,
"LogP": 2.7276000000000007,
"Molecular Weight": 290.3880000000001,
"QED": 0.8896871038717786
} | C15H18N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
COc1cc2cc3c(nc2c(Cn2ccnc2C)c1O)-c1ccc(F)cc1SC3 | {
"ESOL (logS)": -7.220146600000002,
"LogP": 4.914020000000003,
"Molecular Weight": 407.4700000000001,
"QED": 0.522678417481367
} | C22H18FN3O2S | ['[3*]OC', '[16*]c1cc2cc3c(nc2c([16*])c1O)-c1ccc(F)cc1SC3', '[8*]C[8*]', '[9*]n1ccnc1C'] | [['[3*]OC', '[16*]c1cc2cc3c(nc2c([16*])c1O)-c1ccc(F)cc1SC3', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccnc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc2cc3c(nc2c([16*])c1O)-c1ccc(F)cc1SC3', ['8', '16']]] |
COc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2 | {
"ESOL (logS)": -4.726568,
"LogP": 3.0642000000000005,
"Molecular Weight": 291.31000000000006,
"QED": 0.7130293571040658
} | C17H13N3O2 | ['[3*]OC', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1ccc2cn[nH]c2c1'] | [['[3*]OC', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['3', '16']], ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1ccc2cn[nH]c2c1', ['7', '7']]] |
CCCNS(=O)(=O)c1cc(Br)ccc1OC | {
"ESOL (logS)": -6.5388014000000005,
"LogP": 2.146,
"Molecular Weight": 308.19700000000006,
"QED": 0.9065671805985668
} | C10H14BrNO3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['5', '12']]] |
O=C(NCc1ccccn1)c1cccn1Cc1cccs1 | {
"ESOL (logS)": -6.895201600000001,
"LogP": 2.922900000000001,
"Molecular Weight": 297.383,
"QED": 0.786843712481952
} | C16H15N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[9*]n1cccc1[14*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(CC(=O)NCc1cccc(NC(N)=O)c1)NC(=O)C1CCCC1 | {
"ESOL (logS)": -7.889264200000001,
"LogP": 1.8783999999999996,
"Molecular Weight": 346.4310000000002,
"QED": 0.6042364386429812
} | C18H26N4O3 | ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15'... |
O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 | {
"ESOL (logS)": -5.7371982,
"LogP": 3.8446000000000025,
"Molecular Weight": 364.371,
"QED": 0.8807451661103461
} | C18H19F3N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCCN([5*])CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CNC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 | {
"ESOL (logS)": -10.7838554,
"LogP": 2.8421000000000003,
"Molecular Weight": 508.60200000000015,
"QED": 0.3828842797317029
} | C26H33FN8O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC[C@@H]([15*])C1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[14*]c1nnnn1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16... |
CCCCCN(C(=O)Nc1cnn(CC)c1)C(C)C | {
"ESOL (logS)": -8.508976800000001,
"LogP": 3.3355000000000024,
"Molecular Weight": 266.389,
"QED": 0.7694907453711669
} | C14H26N4O | ['[4*]CCCCC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COc1ccc(OC)c(-c2cc(C)n(C3CC3)c(=O)c2C#N)c1 | {
"ESOL (logS)": -6.314113600000001,
"LogP": 3.047500000000001,
"Molecular Weight": 310.353,
"QED": 0.8703861441441216
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[9*]n1c(C)cc([16*])c(C#N)c1=O', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1c(C)cc([16*])c(C#N)c1=O', '[15*]C1CC1', ['9', '15']], ['[16*]c1ccc([16*])c([16*])c1', '[9*]n1c(C)cc([16*])c(C#N)c1=O', ['16', '16']]] |
C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O | {
"ESOL (logS)": -11.489944200000005,
"LogP": 5.105600000000005,
"Molecular Weight": 490.5510000000003,
"QED": 0.4283533587924812
} | C24H25F3N4O2S | ['[4*][C@H](C)C=[7*]', '[7*]=CC(F)(F)F', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnc(N)c([16*])c1', '[14*]c1cc([16*])cs1', '[4*]C[8*]', '[5*]N(C)C', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*][C@H](C)C=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*][C@H](C)C=[7*]', '[7*]=CC(F)(F)F', ['7', '7']], ['[4*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '16']], ['[14*... |
COC(=O)C(N)C(C(=O)OC(C)(C)C)c1ccccc1 | {
"ESOL (logS)": -5.151569199999999,
"LogP": 1.6121999999999992,
"Molecular Weight": 279.336,
"QED": 0.8471056565779914
} | C15H21NO4 | ['[3*]OC', '[1*]C(=O)C([8*])C(N)C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C(N)C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])C(N)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C([8*])C(N)C([1*])=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(O)CNC(=O)Nc2ccc(C)c(C)c2)o1 | {
"ESOL (logS)": -6.119526200000001,
"LogP": 3.059960000000001,
"Molecular Weight": 288.34700000000004,
"QED": 0.8091021732543665
} | C16H20N2O3 | ['[14*]c1ccc(C)o1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]CC([8*])O', '[14*]c1ccc(C)o1', ['8', '14']]] |
c1ccc(CCNC2c3ccccc3Oc3ccccc32)nc1 | {
"ESOL (logS)": -6.999407400000002,
"LogP": 4.109000000000003,
"Molecular Weight": 302.37700000000007,
"QED": 0.7873013336940079
} | C20H18N2O | ['[14*]c1ccccn1', '[4*]CC[8*]', '[5*]NC1c2ccccc2Oc2ccccc21'] | [['[4*]CC[8*]', '[5*]NC1c2ccccc2Oc2ccccc21', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1cc(C(=O)N2CC(c3ccccc3C)CC2C)no1 | {
"ESOL (logS)": -4.970099000000002,
"LogP": 3.3096400000000026,
"Molecular Weight": 284.35900000000004,
"QED": 0.8496333754164132
} | C17H20N2O2 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CC([15*])CC1C', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])CC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[5*]N1CC([15*])CC1C', '[16*]c1ccccc1C', ['15', '16']]] |
N#CC1CN(C(=O)CCc2cnn(-c3ccccc3)c2)CCO1 | {
"ESOL (logS)": -5.374417800000001,
"LogP": 1.55588,
"Molecular Weight": 310.35700000000014,
"QED": 0.8589042602434077
} | C17H18N4O2 | ['[5*]N1CCOC(C#N)C1', '[1*]C(=O)CC[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC(C#N)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CCc1csc(C2CCCN(Cc3cccc4cn[nH]c34)C2)n1 | {
"ESOL (logS)": -6.989789800000001,
"LogP": 3.961400000000003,
"Molecular Weight": 326.469,
"QED": 0.7890522938151293
} | C18H22N4S | ['[8*]CC', '[14*]c1csc([14*])n1', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1cccc2cn[nH]c12'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc2cn[nH]c12', ['8', '16']], ['[14*]c1csc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(Nc1ccc2c(c1)COC2)NC1CCN(CC(F)(F)F)C1=O | {
"ESOL (logS)": -5.119435999999999,
"LogP": 2.0015,
"Molecular Weight": 343.30499999999995,
"QED": 0.881907685451896
} | C15H16F3N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[8*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[8*]CC(F)(F)F', '[10*]N1CCC([15*])C1=O', ['8', '10']]] |
O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1 | {
"ESOL (logS)": -8.959429000000004,
"LogP": 3.5142000000000024,
"Molecular Weight": 493.4650000000002,
"QED": 0.5104706893340697
} | C22H23F4N7O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCF', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncc2c([14*])nc([14*])nc21', '[5*]N1CC2CCC(C1)O2', '[8*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCF', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC2CCC(C1)O2', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1ncc2c([14*])nc([14*])nc21', ['8', '9']], ['[... |
CC1CCN(S(=O)(=O)NC(C)C2CCCO2)CC1 | {
"ESOL (logS)": -4.955418400000001,
"LogP": 1.1201999999999999,
"Molecular Weight": 276.40200000000004,
"QED": 0.8368799144223736
} | C12H24N2O3S | ['[5*]NS(=O)(=O)N1CCC(C)CC1', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[4*]C([8*])C', '[5*]NS(=O)(=O)N1CCC(C)CC1', ['4', '5']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']]] |
C1COC(c2nnc3n2NC2CCCC2S3)C1 | {
"ESOL (logS)": -2.7534636,
"LogP": 1.6998999999999997,
"Molecular Weight": 252.343,
"QED": 0.8241622023981612
} | C11H16N4OS | ['[13*]C1CCCO1', '[14*]c1nnc2n1NC1CCCC1S2'] | [['[13*]C1CCCO1', '[14*]c1nnc2n1NC1CCCC1S2', ['13', '14']]] |
NC(=O)[C@H](CO)NCc1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -7.9171016,
"LogP": 1.2013999999999991,
"Molecular Weight": 300.358,
"QED": 0.6837539269327135
} | C17H20N2O3 | ['[4*][C@@H](CO)C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](CO)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1 | {
"ESOL (logS)": -10.9238656,
"LogP": 2.297299999999999,
"Molecular Weight": 456.5430000000002,
"QED": 0.5667728879455659
} | C24H32N4O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CC... |
CCCN1C(=O)C2CCC1CN(C(=O)c1cc(C3CC3)[nH]n1)C2 | {
"ESOL (logS)": -5.606574,
"LogP": 1.7600999999999998,
"Molecular Weight": 316.4050000000001,
"QED": 0.920019077196079
} | C17H24N4O2 | ['[8*]CCC', '[5*]N1CC2CCC(C1)N([10*])C2=O', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['8', '10']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(OC)c(CC(=O)NC(C)c2cc(C)sc2C)c1 | {
"ESOL (logS)": -8.412693800000001,
"LogP": 3.8020400000000025,
"Molecular Weight": 333.45300000000003,
"QED": 0.8744644802614799
} | C18H23NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)sc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
NC(CCc1ccccc1)c1csc(NC(=O)Nc2cccc3ccccc23)n1 | {
"ESOL (logS)": -9.8245696,
"LogP": 5.572900000000003,
"Molecular Weight": 402.5230000000001,
"QED": 0.39416363642127467
} | C23H22N4OS | ['[8*]CCC([8*])N', '[16*]c1ccccc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[8*]CCC([8*])N', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CCC([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2 | {
"ESOL (logS)": -5.6709566,
"LogP": 3.1807000000000007,
"Molecular Weight": 312.43800000000005,
"QED": 0.9406360401533391
} | C18H20N2OS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1ccc2c(c1)N1CCNCC1C2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc2c(c1)N1CCNCC1C2', ['11', '16']]] |
O=c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[s+]([O-])[nH]1 | {
"ESOL (logS)": -5.838603400000001,
"LogP": 2.9612000000000016,
"Molecular Weight": 372.4270000000001,
"QED": 0.559407506560405
} | C17H12N2O4S2 | ['[14*]c1cc(=O)[nH][s+]1[O-]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12'] | [['[14*]c1cc(=O)[nH][s+]1[O-]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12', ['14', '16']]] |
Cc1ccc(CC(=O)Nc2ccccc2S(C)(=O)=O)cc1C | {
"ESOL (logS)": -6.323470200000003,
"LogP": 2.8881400000000017,
"Molecular Weight": 317.41000000000014,
"QED": 0.9428438899573666
} | C17H19NO3S | ['[16*]c1ccc(C)c(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c(C)c1', ['8', '16']]] |
OCc1ccc(Cl)c(NCc2cccc(F)c2)c1 | {
"ESOL (logS)": -6.441038000000001,
"LogP": 3.5835000000000026,
"Molecular Weight": 265.715,
"QED": 0.8855631307363689
} | C14H13ClFNO | ['[8*]CO', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(NCCCSc1ccccc1)c1cc(Br)ccc1O | {
"ESOL (logS)": -8.783083000000001,
"LogP": 4.066900000000003,
"Molecular Weight": 366.2800000000001,
"QED": 0.5986929511048558
} | C16H16BrNO2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[16*]c1cc(Br)ccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1O', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1cccc(C(=O)CC(=O)C(=O)Nc2ccc(C)cc2Cl)c1 | {
"ESOL (logS)": -8.259549,
"LogP": 3.4376200000000017,
"Molecular Weight": 345.78200000000004,
"QED": 0.4942679608387371
} | C18H16ClNO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C(=O)CC([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1Cl'] | [['[1*]C(=O)C(=O)CC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCC1CCCC(NC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)C1 | {
"ESOL (logS)": -6.67958,
"LogP": 1.1718999999999993,
"Molecular Weight": 342.4650000000001,
"QED": 0.8114807403757786
} | C15H26N4O3S | ['[8*]CC', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[8*]CC', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
COc1cccc(C(=O)N2CCNC(=O)C2c2ccccc2)c1F | {
"ESOL (logS)": -5.1847145999999995,
"LogP": 2.1475999999999997,
"Molecular Weight": 328.34299999999996,
"QED": 0.9391088384315998
} | C18H17FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCN(CC)C(=O)[C@@H]1CCCN1C(=O)N[C@H](c1ccccc1)C1CC1 | {
"ESOL (logS)": -8.2149832,
"LogP": 3.1801000000000013,
"Molecular Weight": 343.47100000000006,
"QED": 0.8623649074509925
} | C20H29N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*... |
Cc1ccc(S(=O)(=O)NC2CCCC2C)cc1N | {
"ESOL (logS)": -4.681763999999999,
"LogP": 2.0441200000000004,
"Molecular Weight": 268.382,
"QED": 0.8240193607502236
} | C13H20N2O2S | ['[12*]S(=O)(=O)c1ccc(C)c(N)c1', '[5*]N[5*]', '[15*]C1CCCC1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(N)c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1C', ['5', '15']]] |
Cc1csc2ncc(C(=O)Nc3cccc4ccccc34)c(=O)n12 | {
"ESOL (logS)": -5.189455200000001,
"LogP": 3.469920000000001,
"Molecular Weight": 335.3880000000001,
"QED": 0.6099502529583369
} | C18H13N3O2S | ['[16*]c1cnc2scc(C)n2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2scc(C)n2c1=O', ['6', '16']]] |
O=C(Nc1cccc(COCC2CC2)c1)N1CCCC1CO | {
"ESOL (logS)": -7.476352,
"LogP": 2.6018000000000012,
"Molecular Weight": 304.39,
"QED": 0.8489665174289537
} | C17H24N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*... |
CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F | {
"ESOL (logS)": -13.795764200000004,
"LogP": 6.210500000000006,
"Molecular Weight": 662.7660000000001,
"QED": 0.19250483789854464
} | C37H32F2N6O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[9*]n1c(=O)c2c([16*])c([14*])sc2n([9*])c1=O', '[16*]c1ccc([16*])cc1', '[5*]NC1=NCCN1', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC1=NCCN1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c2c([16*])c([14*])sc2n([9*])c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[9*]n1c(=O)c2c([16*])c([14*])sc2n([9*])c1=O... |
CC(=O)c1ccc(N2C(=O)OC[C@@H]2C(C)C)cc1 | {
"ESOL (logS)": -5.2035748,
"LogP": 2.870400000000002,
"Molecular Weight": 247.29399999999998,
"QED": 0.7714568390813538
} | C14H17NO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*]C(C)C'] | [['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(CCn1cnc2sccc2c1=O)N1CCCC1 | {
"ESOL (logS)": -4.3759787999999995,
"LogP": 1.4704999999999997,
"Molecular Weight": 277.34900000000005,
"QED": 0.8534176892971935
} | C13H15N3O2S | ['[1*]C(=O)CC[8*]', '[9*]n1cnc2sccc2c1=O', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
CC(=O)c1ccc(OCC(=O)NC(C)c2cccs2)cc1 | {
"ESOL (logS)": -7.8513216,
"LogP": 3.206900000000002,
"Molecular Weight": 303.383,
"QED": 0.8337313627055257
} | C16H17NO3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
CC1(C)Cc2cc(CN3CCOC(c4cccnc4)C3)ccc2O1 | {
"ESOL (logS)": -5.929646800000001,
"LogP": 3.3686000000000025,
"Molecular Weight": 324.4240000000001,
"QED": 0.8668939514473634
} | C20H24N2O2 | ['[16*]c1ccc2c(c1)CC(C)(C)O2', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)(C)O2', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1cccnc1', ['13', '16']]] |
O=C1c2cc(-c3cccc([N+](=O)[O-])c3)ccc2N=C[C@@H]2CCCN12 | {
"ESOL (logS)": -5.305132200000003,
"LogP": 3.5823000000000027,
"Molecular Weight": 321.3360000000001,
"QED": 0.6263892832191426
} | C18H15N3O3 | ['[16*]c1ccc2c(c1)C(=O)N1CCC[C@H]1C=N2', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[16*]c1ccc2c(c1)C(=O)N1CCC[C@H]1C=N2', '[16*]c1cccc([N+](=O)[O-])c1', ['16', '16']]] |
O=C(CCOc1ccc(F)cc1)N1CCNCC1 | {
"ESOL (logS)": -4.7468238,
"LogP": 1.0264,
"Molecular Weight": 252.28899999999996,
"QED": 0.8698051595777363
} | C13H17FN2O2 | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N1CCNCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']]] |
Cc1noc(CNc2cccc(C#Cc3ccccc3)c2)n1 | {
"ESOL (logS)": -5.659545200000001,
"LogP": 3.389920000000001,
"Molecular Weight": 289.338,
"QED": 0.7508841399052064
} | C18H15N3O | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccc2)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccc2)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CC(=O)Nc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1 | {
"ESOL (logS)": -6.9753822,
"LogP": 2.8762000000000008,
"Molecular Weight": 336.35100000000006,
"QED": 0.7465080513091772
} | C18H16N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[16*]c1cccnc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1cccnc1', ['14', '16']]] |
CC(C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O | {
"ESOL (logS)": -5.5127044000000005,
"LogP": 2.5987,
"Molecular Weight": 335.4070000000001,
"QED": 0.9370496821438951
} | C20H21N3O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[13*][C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O', ['5', '13']]] |
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC2CC2)n(C)c1=O | {
"ESOL (logS)": -3.8599490000000016,
"LogP": -1.7444999999999984,
"Molecular Weight": 335.3200000000001,
"QED": 0.6480383248234867
} | C14H17N5O5 | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[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']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O | {
"ESOL (logS)": -16.2502208,
"LogP": 4.107400000000005,
"Molecular Weight": 415.57400000000007,
"QED": 0.3103203848328889
} | C25H37NO4 | ['[8*]CO', '[16*]c1ccc(O)c([16*])c1', '[4*]CC([8*])O', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[4*]CCCC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[4*]CCCC[8*]', '[16*]c1ccccc1... |
C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCc4ccc5ccccc5c4)ccc3CC[C@@H]12 | {
"ESOL (logS)": -9.275810000000005,
"LogP": 6.513700000000006,
"Molecular Weight": 414.5450000000002,
"QED": 0.5289700883251713
} | C28H30O3 | ['[15*][C@@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CC[C@@H]12', '[6*]C(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CC[C@@H]12', ['3', '16']], ['[6*]C(=O)O', '[15*][C@@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CC[C@@H]12', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
COC(=O)N1CCCN(C(=O)Nc2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -3.6890888000000013,
"LogP": 2.2708000000000004,
"Molecular Weight": 313.3040000000001,
"QED": 0.864951227424858
} | C14H17F2N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC#Cc3ccc(F)nc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -5.904341400000003,
"LogP": 3.796800000000003,
"Molecular Weight": 417.4770000000002,
"QED": 0.4145394394416573
} | C23H28FNO5 | ['[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[3*]O[3*]', '[4*]CC#Cc1ccc(F)nc1'] | [['[3*]O[3*]', '[4*]CC#Cc1ccc(F)nc1', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']]] |
COc1ccccc1N1CCN(C(=O)Cc2cccc(F)c2F)CC1 | {
"ESOL (logS)": -6.5542984,
"LogP": 2.864700000000001,
"Molecular Weight": 346.37700000000007,
"QED": 0.8534484638821381
} | C19H20F2N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
Cc1noc(C)c1[C@H](C)NC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C | {
"ESOL (logS)": -3.8179263999999997,
"LogP": 0.52234,
"Molecular Weight": 294.331,
"QED": 0.8760435789453108
} | C14H20N3O4- | ['[16*]c1c(C)noc1C', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])[C@@H]1C', '[6*]C(=O)[O-]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])[C@@H]1C', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[5*]N1CC[C@H]([15*])[C@@H]1C', ['6', '15']], ['[4*][C@H]([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
CN(Cc1ccc(C#N)cc1)C(=O)Nc1cccnc1 | {
"ESOL (logS)": -5.095908200000001,
"LogP": 2.617180000000001,
"Molecular Weight": 266.30400000000003,
"QED": 0.927978523681103
} | C15H14N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
N#CC1=C(SCc2ccccc2)SC(c2cc(O)ccc2O)NC1=O | {
"ESOL (logS)": -6.788448400000001,
"LogP": 3.6279800000000013,
"Molecular Weight": 370.4550000000001,
"QED": 0.7118323529171804
} | C18H14N2O3S2 | ['[11*]SC1=C(C#N)C(=O)NC([13*])S1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cc(O)ccc1O'] | [['[4*]C[8*]', '[11*]SC1=C(C#N)C(=O)NC([13*])S1', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC1=C(C#N)C(=O)NC([13*])S1', '[16*]c1cc(O)ccc1O', ['13', '16']]] |
c1ccc(Cn2cc(CNc3cnccn3)cn2)cc1 | {
"ESOL (logS)": -6.259089,
"LogP": 2.3335,
"Molecular Weight": 265.32000000000005,
"QED": 0.7689658303550615
} | C15H15N5 | ['[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']]] |
COc1cc(OC)cc(C(=O)N2CCOC3CCCCC32)c1 | {
"ESOL (logS)": -5.2563808000000005,
"LogP": 2.487400000000001,
"Molecular Weight": 305.374,
"QED": 0.8606179235564249
} | C17H23NO4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N1CCOC2CCCCC21'] | [['[1*]C([6*])=O', '[5*]N1CCOC2CCCCC21', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
CC(C)c1c(Cc2ccc(F)cc2)n(COCc2ccccc2)c(=O)n(O)c1=O | {
"ESOL (logS)": -9.091477800000002,
"LogP": 3.2749000000000015,
"Molecular Weight": 398.4340000000001,
"QED": 0.6201813770501997
} | C22H23FN2O4 | ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c(=O)n(O)c1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]OC[8*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC[8*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC[8*]', '[9*]n1c([14*])c([16*])c(=O)n(O)c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c(=O)n(O)c1=O', ['8', '14']], ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c(=O)n(O)c1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1'... |
N#Cc1cc(NCC(=O)Nc2cccc(F)c2)ccc1F | {
"ESOL (logS)": -6.0699282000000006,
"LogP": 2.887080000000001,
"Molecular Weight": 287.269,
"QED": 0.9083880372839694
} | C15H11F2N3O | ['[16*]c1ccc(F)c(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
O=C(NCc1nncn1C1CC1)Nc1ccccc1Oc1ccccc1 | {
"ESOL (logS)": -8.332252800000001,
"LogP": 3.727000000000002,
"Molecular Weight": 349.3940000000001,
"QED": 0.7104427628050489
} | C19H19N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]... |
Cc1nn(C)c2sc(C(=O)NCC3CC3C)cc12 | {
"ESOL (logS)": -4.830151799999999,
"LogP": 2.32902,
"Molecular Weight": 263.366,
"QED": 0.9235385975500483
} | C13H17N3OS | ['[14*]c1cc2c(C)nn(C)c2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(C)nn(C)c2s1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
CC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1 | {
"ESOL (logS)": -7.880251000000004,
"LogP": 4.514400000000004,
"Molecular Weight": 424.5450000000003,
"QED": 0.7813644785657943
} | C24H32N4O3 | ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(... |
Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O | {
"ESOL (logS)": -4.9428184,
"LogP": 1.4579199999999992,
"Molecular Weight": 433.9240000000002,
"QED": 0.6167783633694871
} | C13H12ClN5O4S3 | ['Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O'] | [] |
CCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.663030600000003,
"LogP": 3.112000000000001,
"Molecular Weight": 398.46300000000025,
"QED": 0.6049959250557468
} | C21H26N4O4 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]CCCC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]] |
CN(CC(C)(C)CCC#N)[C@H]1CCC[NH+](Cc2ccccc2)C1 | {
"ESOL (logS)": -8.3441598,
"LogP": 2.49568,
"Molecular Weight": 314.497,
"QED": 0.8382911752576858
} | C20H32N3+ | ['[5*]N([5*])C', '[4*]CC(C)(C)CCC#N', '[5*][NH+]1CCC[C@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC(C)(C)CCC#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*][NH+]1CCC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C | {
"ESOL (logS)": -15.038561200000007,
"LogP": 7.013800000000008,
"Molecular Weight": 489.65600000000035,
"QED": 0.2834509644698166
} | C31H39NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[3*]O[3*]', '[4*]CCCCO', '[8*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]CCCCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C',... |
COc1ccc2c(c1)C(N)CC2=O | {
"ESOL (logS)": -2.2219405999999995,
"LogP": 1.2813999999999999,
"Molecular Weight": 177.20299999999995,
"QED": 0.7026160655882752
} | C10H11NO2 | ['[3*]OC', '[16*]c1ccc2c(c1)C(N)CC2=O'] | [['[3*]OC', '[16*]c1ccc2c(c1)C(N)CC2=O', ['3', '16']]] |
CSc1cccc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1 | {
"ESOL (logS)": -8.238282200000004,
"LogP": 4.522440000000003,
"Molecular Weight": 351.4750000000001,
"QED": 0.6874603140329777
} | C20H21N3OS | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
COc1cccc(CNC(=O)CCn2ncc3cc(C)ccc32)c1 | {
"ESOL (logS)": -7.882741800000001,
"LogP": 3.059820000000001,
"Molecular Weight": 323.3960000000001,
"QED": 0.7583446804418293
} | C19H21N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(C)ccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(C)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C1NCCCCC1SCc1coc(-c2cccc(F)c2)n1 | {
"ESOL (logS)": -6.587449800000001,
"LogP": 3.382600000000002,
"Molecular Weight": 320.389,
"QED": 0.9380828383681658
} | C16H17FN2O2S | ['[15*]C1CCCCNC1=O', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[15*]C1CCCCNC1=O', ['11', '15']], ['[14*]c1coc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1ccc(N2CCN(CC(=O)N(CCO)C(C)C)C2=O)cc1 | {
"ESOL (logS)": -6.9200926,
"LogP": 1.4663199999999998,
"Molecular Weight": 319.4050000000001,
"QED": 0.8633615547639242
} | C17H25N3O3 | ['[16*]c1ccc(C)cc1', '[10*]N1CCN([10*])C1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
CCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.399857000000001,
"LogP": 3.476700000000002,
"Molecular Weight": 259.28,
"QED": 0.9124877332060449
} | C15H14FNO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(NC(=O)C1CCC(=O)N1)c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -5.716759799999999,
"LogP": 2.0409999999999995,
"Molecular Weight": 316.279,
"QED": 0.8931137910591853
} | C14H15F3N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1ccc(Cl)cc1OCC(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.037693600000001,
"LogP": 2.939700000000001,
"Molecular Weight": 276.723,
"QED": 0.8440673532919638
} | C14H13ClN2O2 | ['[16*]c1cc(Cl)ccc1N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1N', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCN(CC)C(=O)CCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc21 | {
"ESOL (logS)": -17.5478066,
"LogP": 5.846320000000006,
"Molecular Weight": 686.8749999999999,
"QED": 0.17157680332714118
} | C38H46N4O6S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CC[8*]', '[9*]n1cc([16*])c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']... |
Cc1cc(COC(=O)c2cc(Cl)ccc2F)no1 | {
"ESOL (logS)": -5.441373400000001,
"LogP": 3.1325200000000013,
"Molecular Weight": 269.659,
"QED": 0.8034689907074256
} | C12H9ClFNO3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
Cc1ccc2c(=O)cc(C(=O)Nc3c(C)cccc3C)oc2c1 | {
"ESOL (logS)": -5.463016600000002,
"LogP": 3.9705600000000025,
"Molecular Weight": 307.34900000000005,
"QED": 0.7789956365084493
} | C19H17NO3 | ['[14*]c1cc(=O)c2ccc(C)cc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccc(C)cc2o1', ['6', '14']]] |
CC(C)(C)OC(=O)C1CCC(NC(=O)N[C@@H]2CCc3ccccc32)CC1 | {
"ESOL (logS)": -6.392956400000002,
"LogP": 3.8736000000000024,
"Molecular Weight": 358.4820000000001,
"QED": 0.8060769853525065
} | C21H30N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@@H]1CCc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']]] |
O=C(Cn1cnnn1)N(Cc1ccccc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.854942000000001,
"LogP": 2.5599,
"Molecular Weight": 327.7750000000001,
"QED": 0.7221674695581513
} | C16H14ClN5O | ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNC(=O)c1ccc2c(c1)nc1n2CCN(C(C)(C)C)C1 | {
"ESOL (logS)": -4.364580200000001,
"LogP": 2.400100000000001,
"Molecular Weight": 300.406,
"QED": 0.9263147741952888
} | C17H24N4O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', ['6', '16']]] |
CC(C)(CNC(=O)[C@@H]1CCCCN1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl | {
"ESOL (logS)": -9.533599000000002,
"LogP": 4.455400000000004,
"Molecular Weight": 490.4350000000001,
"QED": 0.4088786102203507
} | C24H29Cl2N5O2 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCCN1', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(Cl)c(O)c1', '[16*]c1ccncc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCCN1', ['6', '13']], ['[4*]CC([8*])(C)C', '[14*]c1nc([14*])c([14*])[nH]1', ['8', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(Cl)c(O)c1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1',... |
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@H](N)Cc1ccc2ccccc2c1 | {
"ESOL (logS)": -15.973339800000003,
"LogP": 5.025800000000004,
"Molecular Weight": 505.65900000000016,
"QED": 0.23587854042752238
} | C30H39N3O4 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', ... |
COCCNCc1ccc(OCC(N)=O)c(OC)c1 | {
"ESOL (logS)": -7.8875796000000005,
"LogP": 0.2953000000000007,
"Molecular Weight": 268.31299999999993,
"QED": 0.629204173352375
} | C13H20N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC(N)=O', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1'... |
CN(c1nc(-c2cccnc2)nc2ccccc12)C1Cc2ccccc2C1 | {
"ESOL (logS)": -6.687236200000002,
"LogP": 4.2954000000000025,
"Molecular Weight": 352.44100000000014,
"QED": 0.5513598412298624
} | C23H20N4 | ['[5*]N([5*])C', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cccnc1', '[15*]C1Cc2ccccc2C1'] | [['[5*]N([5*])C', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N([5*])C', '[15*]C1Cc2ccccc2C1', ['5', '15']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cccnc1', ['14', '16']]] |
CC(=O)[C@@H]1CO[C@@H](O[C@@H]2OC[C@@H](C(C)=O)[C@H]2C)[C@@H]1C | {
"ESOL (logS)": -5.0268809999999995,
"LogP": 1.3981999999999997,
"Molecular Weight": 270.325,
"QED": 0.7723893136892116
} | C14H22O5 | ['[6*]C(C)=O', '[13*][C@@H]1OC[C@@H]([15*])[C@H]1C', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]1C', '[6*]C(C)=O'] | [['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]1C', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]1C', ['3', '13']], ['[6*]C(C)=O', '[13*][C@@H]1OC[C@@H]([15*])[C@H]1C', ['6', '15']], ['[6*]C(C)=O', '[13*][C@@H]1OC[C@@H]([15*])[C@H]1C', ['6', '15']]] |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -5.188846000000003,
"LogP": 4.515300000000004,
"Molecular Weight": 316.48500000000007,
"QED": 0.7224207015753511
} | C21H32O2 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']]] |
CC(C)c1ccccc1OCC(O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 | {
"ESOL (logS)": -10.3986192,
"LogP": 2.4644000000000004,
"Molecular Weight": 463.55600000000015,
"QED": 0.44886128985730883
} | C22H29N3O6S | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)OCCCNC(=O)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1 | {
"ESOL (logS)": -13.810290000000006,
"LogP": 5.316800000000005,
"Molecular Weight": 474.63000000000017,
"QED": 0.23544629086761465
} | C27H30N4O2S | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nc2cccnc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '9']... |
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