smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(CCC#N)C(=O)COc1ccc(N)cc1F | {
"ESOL (logS)": -5.4978496,
"LogP": 1.1587800000000001,
"Molecular Weight": 251.261,
"QED": 0.7962221136226475
} | C12H14FN3O2 | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(N)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1F', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']]] |
CC(=O)NCC(C)NCC(O)COC(=O)c1ccccc1F | {
"ESOL (logS)": -7.4568022,
"LogP": 0.4576000000000008,
"Molecular Weight": 312.341,
"QED": 0.607012412293636
} | C15H21FN2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CC(=O)OCC#CCSc1nnc(-c2cccc(F)c2)o1 | {
"ESOL (logS)": -5.8997806000000015,
"LogP": 2.534300000000001,
"Molecular Weight": 306.31800000000004,
"QED": 0.49116990547519274
} | C14H11FN2O3S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC#CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[4*]CC#CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
O=C(CCc1ccccc1O)N1CCC(Oc2ccccc2)CC1 | {
"ESOL (logS)": -7.432253600000003,
"LogP": 3.3948000000000027,
"Molecular Weight": 325.4080000000001,
"QED": 0.9164986855651037
} | C20H23NO3 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
CC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O | {
"ESOL (logS)": -6.719764800000002,
"LogP": 2.484700000000001,
"Molecular Weight": 475.5490000000003,
"QED": 0.6026283409191573
} | C26H29N5O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', '[14*]c1nccc([16*])c1[16*]', '[10*]N1CCn2c(cc3c2CC(C)(C)C3)C1=O', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', ['5', '16']], ['[8*]CO', '[14*]c1nccc([16*])c1[16*]', ['8', '16']], ['[10*]N1CCn2c(cc3c2CC(C)(C)C3)C1=O', '[14*]c1nccc([16*])c1[16*]', ['10', '14']], ['[16*]c1cc([16*])c(=O)n(C)c1', '[14*]c1nccc([16*])c1[16*]', ['16', '16']]] |
N#CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F | {
"ESOL (logS)": -10.663943800000002,
"LogP": 3.716580000000002,
"Molecular Weight": 466.53200000000027,
"QED": 0.6421508174125024
} | C26H28F2N4O2 | ['[1*]C(=O)CC#N', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', '[16*]c1cccc([16*])c1', '[6*]C(N)=O', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC#N', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[5*... |
CCn1c(CS[C@@H](C)[C@H](C)O)nc2cc(S(=O)(=O)N(C)C)ccc21 | {
"ESOL (logS)": -8.3161436,
"LogP": 2.309,
"Molecular Weight": 371.52800000000013,
"QED": 0.8082453456253027
} | C16H25N3O3S2 | ['[8*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', '[4*]C[8*]', '[11*]S[11*]', '[4*][C@@H](C)[C@H](C)O', '[5*]N(C)C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*][C@@H](C)[C@H](C)O', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[8*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['8', '14']]] |
Nc1cc(Br)ccc1-c1nc(-c2cnccn2)no1 | {
"ESOL (logS)": -4.429559800000002,
"LogP": 2.5383000000000004,
"Molecular Weight": 318.13400000000007,
"QED": 0.7302279596697235
} | C12H8BrN5O | ['[16*]c1ccc(Br)cc1N', '[14*]c1noc([14*])n1', '[14*]c1cnccn1'] | [['[14*]c1noc([14*])n1', '[14*]c1cnccn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Br)cc1N', ['14', '16']]] |
NC(=O)C1CCN(C(=O)Cc2cccc(Cl)c2)c2ccccc21 | {
"ESOL (logS)": -5.720182800000001,
"LogP": 2.888300000000001,
"Molecular Weight": 328.7990000000001,
"QED": 0.9412283341094361
} | C18H17ClN2O2 | ['[5*]N1CCC(C(N)=O)c2ccccc21', '[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C(N)=O)c2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=S(=O)(Cc1cccc(Cl)c1)N1CCCn2cncc2C1 | {
"ESOL (logS)": -5.2475762,
"LogP": 2.2722000000000007,
"Molecular Weight": 325.821,
"QED": 0.8695721277768675
} | C14H16ClN3O2S | ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(Cl)c1', '[5*]N1CCCn2cncc2C1'] | [['[5*]N1CCCn2cncc2C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
C[C@H]1CN(C(=O)NCc2ncnn2C)C[C@@H](C)O1 | {
"ESOL (logS)": -2.5788541999999994,
"LogP": 0.13389999999999969,
"Molecular Weight": 253.30599999999998,
"QED": 0.8131001400993025
} | C11H19N5O2 | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncnn1C'] | [['[1*]C([1*])=O', '[5*]N1C[C@@H](C)O[C@@H](C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', '14']]] |
O=C1C2CCCC2=NN1c1nc2ccccc2s1 | {
"ESOL (logS)": -3.674741600000001,
"LogP": 2.7990000000000013,
"Molecular Weight": 257.31800000000004,
"QED": 0.788215079703975
} | C13H11N3OS | ['[10*]N1N=C2CCCC2C1=O', '[14*]c1nc2ccccc2s1'] | [['[10*]N1N=C2CCCC2C1=O', '[14*]c1nc2ccccc2s1', ['10', '14']]] |
CNc1cc(C2CCCN2C(=O)c2ccc(=O)[nH]n2)ccn1.O=CO | {
"ESOL (logS)": -4.1645867999999995,
"LogP": 0.8846999999999996,
"Molecular Weight": 345.35900000000004,
"QED": 0.7044986611701682
} | C16H19N5O4 | ['[5*]NC', '[14*]c1cc([16*])ccn1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)[nH]n1', 'O=CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]NC', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)[nH]n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([16*])ccn1', ['13', '16']]] |
Cc1ccc(CN2CCN(Cc3ccon3)CC2)s1 | {
"ESOL (logS)": -5.6780982,
"LogP": 2.3623200000000004,
"Molecular Weight": 277.393,
"QED": 0.8586352588145562
} | C14H19N3OS | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccon1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
COc1cc2cc(-c3nc4ccc(Cl)cc4[nH]3)c3cc(OC)c(OC)cc3c2cc1OC | {
"ESOL (logS)": -9.848400200000004,
"LogP": 6.224100000000005,
"Molecular Weight": 448.9060000000003,
"QED": 0.3229794852754817
} | C25H21ClN2O4 | ['[3*]OC', '[16*]c1cc2cc([16*])c3cc([16*])c([16*])cc3c2cc1[16*]', '[14*]c1nc2ccc(Cl)cc2[nH]1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2cc([16*])c3cc([16*])c([16*])cc3c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc([16*])c3cc([16*])c([16*])cc3c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc([16*])c3cc([16*])c([16*])cc3c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc([16*])c3cc([16*])c([16*])cc3c2cc1[16*]', ['3', '16']],... |
CCc1nc2c(s1)[C@@H](N(C)C(C)=O)CCC2 | {
"ESOL (logS)": -4.2133632,
"LogP": 2.5612000000000004,
"Molecular Weight": 238.3559999999999,
"QED": 0.7930656330191558
} | C12H18N2OS | ['[8*]CC', '[5*]N(C)[C@H]1CCCc2nc([14*])sc21', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N(C)[C@H]1CCCc2nc([14*])sc21', ['1', '5']], ['[8*]CC', '[5*]N(C)[C@H]1CCCc2nc([14*])sc21', ['8', '14']]] |
C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H](C)c1cccs1 | {
"ESOL (logS)": -9.352667,
"LogP": 4.056800000000003,
"Molecular Weight": 350.46500000000003,
"QED": 0.4642733601478796
} | C16H18N2O3S2 | ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[4*]C[C@H]([8*])C', '[14*]c1cccs1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[C@H]([8*])C', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['11', '16']]] |
N#Cc1c(-c2cccnc2)nc2sc(C3CC3)nn12 | {
"ESOL (logS)": -4.220549800000001,
"LogP": 2.6018800000000004,
"Molecular Weight": 267.31699999999995,
"QED": 0.715422407749365
} | C13H9N5S | ['[14*]c1nn2c(C#N)c([14*])nc2s1', '[16*]c1cccnc1', '[15*]C1CC1'] | [['[14*]c1nn2c(C#N)c([14*])nc2s1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nn2c(C#N)c([14*])nc2s1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(CO)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 | {
"ESOL (logS)": -4.1011838,
"LogP": -0.34709999999999974,
"Molecular Weight": 298.3640000000001,
"QED": 0.8242265072993594
} | C13H18N2O4S | ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC1CC1)C(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.3212958,
"LogP": 2.2653,
"Molecular Weight": 344.86400000000003,
"QED": 0.8246903446726133
} | C15H21ClN2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cn1c(C(=O)NCc2cccs2)cc2occc21 | {
"ESOL (logS)": -5.084535600000001,
"LogP": 2.7628000000000013,
"Molecular Weight": 260.31800000000004,
"QED": 0.7867821338135973
} | C13H12N2O2S | ['[14*]c1cc2occc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]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', '[14*]c1cc2occc2n1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCC(=O)NC1CCCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)C1 | {
"ESOL (logS)": -14.330808800000007,
"LogP": 7.202100000000006,
"Molecular Weight": 637.6590000000003,
"QED": 0.17787196181588638
} | C33H34F3N5O5 | ['[1*]C(=O)CC', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]OC', '[3*]OC', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[1... |
O=C(NC1CC1)c1cccn2c(-c3ccc(F)cc3)nnc12 | {
"ESOL (logS)": -5.0964789999999995,
"LogP": 2.4276,
"Molecular Weight": 296.305,
"QED": 0.8072508969297993
} | C16H13FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1nnc2c([16*])cccn12', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nnc2c([16*])cccn12', ['6', '16']], ['[14*]c1nnc2c([16*])cccn12', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ncsc1CCNC(=O)Cn1nc(C)n(Cc2ccccc2)c1=O | {
"ESOL (logS)": -7.756053400000001,
"LogP": 1.52534,
"Molecular Weight": 371.4660000000001,
"QED": 0.6827707911851767
} | C18H21N5O2S | ['[14*]c1scnc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc(C)n([9*])c1=O', ['8', '9']], ['[4*]CC[8*]', '[14*]c1scnc1C', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnccc1/C=C/c1cccc(OCCN2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 | {
"ESOL (logS)": -10.357630600000004,
"LogP": 4.443520000000004,
"Molecular Weight": 462.61500000000024,
"QED": 0.5194426974359008
} | C27H30N2O3S | ['[7*]=Cc1ccncc1C', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCc2ccc(S(C)(=O)=O)cc2CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCc2ccc(S(C)(=O)=O)cc2CC1', ['4', '5']], ['[7*]=Cc1ccncc1C', '[7*]=Cc1cccc([16*])c1', ['7', '7']]] |
CCN(CC)C(=O)CN(C)S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -5.434079800000001,
"LogP": -0.6363999999999983,
"Molecular Weight": 293.38900000000007,
"QED": 0.653258465970203
} | C11H23N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N(C)S(=O)(=O)N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)S(=O)(=O)N1CCOCC1', ['4', '5']]] |
Cc1cc(C)c2ncnc(N(C)c3ccccc3)c2c1 | {
"ESOL (logS)": -5.283893000000002,
"LogP": 4.014540000000003,
"Molecular Weight": 263.344,
"QED": 0.6990750164682695
} | C17H17N3 | ['[14*]c1ncnc2c(C)cc(C)cc12', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[5*]N([5*])C', '[14*]c1ncnc2c(C)cc(C)cc12', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
CC(NC(=O)c1cccs1)C(=O)Nc1ccccc1C(C)C | {
"ESOL (logS)": -7.4577962000000015,
"LogP": 3.6285000000000025,
"Molecular Weight": 316.42600000000004,
"QED": 0.8847324804775514
} | C17H20N2O2S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOc1cccc(C2NC(=O)c3ccc(Cl)cc3N2)c1 | {
"ESOL (logS)": -5.8705822,
"LogP": 3.5928000000000013,
"Molecular Weight": 302.76099999999997,
"QED": 0.9106915378591657
} | C16H15ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[13*]C1NC(=O)c2ccc(Cl)cc2N1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1NC(=O)c2ccc(Cl)cc2N1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -12.355095600000002,
"LogP": 1.9339000000000017,
"Molecular Weight": 485.6030000000002,
"QED": 0.3810204647091827
} | C22H35N3O7S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCS(=O)(=O)c1ccccc1', '[4*]C(C)C', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N([5*])[5*]', ['4'... |
CSc1nc2nc3ccc(C)cc3[n+]([O-])c2c(=O)[nH]1 | {
"ESOL (logS)": -2.5997535999999997,
"LogP": 1.1350199999999995,
"Molecular Weight": 274.305,
"QED": 0.23629292848749114
} | C12H10N4O2S | ['[11*]SC', '[14*]c1nc2nc3ccc(C)cc3[n+]([O-])c2c(=O)[nH]1'] | [['[11*]SC', '[14*]c1nc2nc3ccc(C)cc3[n+]([O-])c2c(=O)[nH]1', ['11', '14']]] |
Cn1c(CNC(=O)c2nccn3ccnc23)nc2cc(F)ccc21 | {
"ESOL (logS)": -4.6703908,
"LogP": 1.6850999999999994,
"Molecular Weight": 324.3190000000001,
"QED": 0.6219503611303465
} | C16H13FN6O | ['[14*]c1nc2cc(F)ccc2n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccn2ccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccn2ccnc12', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc2cc(F)ccc2n1C', ['8', '14']]] |
CCOCC12COCC1CN(C(=O)CC1=CCCCC1)C2 | {
"ESOL (logS)": -6.665815400000001,
"LogP": 2.3884000000000007,
"Molecular Weight": 293.40700000000004,
"QED": 0.7306285819697944
} | C17H27NO3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CC2COCC2([15*])C1', '[1*]C(=O)CC1=CCCCC1'] | [['[1*]C(=O)CC1=CCCCC1', '[5*]N1CC2COCC2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC2COCC2([15*])C1', ['8', '15']]] |
CCNC(=O)NC1CCC(OC(=O)CCC(C)C)CC1 | {
"ESOL (logS)": -7.348822999999999,
"LogP": 2.5961,
"Molecular Weight": 284.40000000000003,
"QED": 0.7366915041180322
} | C15H28N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']]] |
CC(=O)NC(C(=O)Nc1nnc(C(C)C)s1)C(C)C | {
"ESOL (logS)": -5.950428,
"LogP": 1.7606999999999993,
"Molecular Weight": 284.38500000000005,
"QED": 0.8626226446160976
} | C12H20N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCOc1ccc(N)cc1COc1ccccc1C | {
"ESOL (logS)": -7.111064200000001,
"LogP": 3.554920000000002,
"Molecular Weight": 257.33299999999997,
"QED": 0.8329345299237132
} | C16H19NO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(N)cc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(N)cc1[16*]', ['8', '16']]] |
CC(C)NC(=O)COc1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -8.608564000000001,
"LogP": 3.1690000000000014,
"Molecular Weight": 299.37,
"QED": 0.8539790541575134
} | C18H21NO3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[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*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
OB(O)c1cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2s1 | {
"ESOL (logS)": -6.7257162,
"LogP": 3.500000000000001,
"Molecular Weight": 352.05100000000004,
"QED": 0.6303671800535615
} | C15H12BCl2NO2S | ['[16*]c1ccc2sc(B(O)O)cc2c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2sc(B(O)O)cc2c1', ['8', '16']]] |
CC[C@@H](CO)NCCNC(CO)CO | {
"ESOL (logS)": -6.041484200000002,
"LogP": -1.7102999999999977,
"Molecular Weight": 206.286,
"QED": 0.2901065057219396
} | C9H22N2O3 | ['[4*][C@@H](CC)CO', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C(CO)CO'] | [['[4*][C@@H](CC)CO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(CO)CO', '[5*]N[5*]', ['4', '5']]] |
CCOc1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1C | {
"ESOL (logS)": -8.0514314,
"LogP": 2.4152200000000006,
"Molecular Weight": 307.39400000000006,
"QED": 0.7218194136384287
} | C16H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']]] |
C=CCCC(=O)OC[C@]12C(=O)C=C[C@H](OC(=O)CCC=C)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(COC(C)=O)C(=O)O4)[C@@]3(C)CC[C@@H]12 | {
"ESOL (logS)": -16.831734200000007,
"LogP": 5.930300000000007,
"Molecular Weight": 692.8460000000001,
"QED": 0.09895003759146917
} | C40H52O10 | ['[1*]C(=O)CCC=C', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H]([15*])C=CC(=O)[C@]5([15*])[C@H]3CC[C@]12C', '[3*]O[3*]', '[1*]C(=O)CCC=C', '[8*]C([8*])C', '[4*]CC1=C(C)C[C@H]([13*])OC1=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CCC=C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC=C', '[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*]', '[4*]CC1=C(C)C[C@H]([13*])OC1=O', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H]([15*])C=CC(=O)[C@]5([15*]... |
CN(C)c1cccc2c(S(=O)(=O)N/N=C\c3ccc(F)cc3)cccc12 | {
"ESOL (logS)": -7.6280084000000015,
"LogP": 3.357300000000002,
"Molecular Weight": 371.437,
"QED": 0.5525873456581819
} | C19H18FN3O2S | ['[5*]N(C)C', '[16*]c1cccc2c(S(=O)(=O)N/N=C\\c3ccc(F)cc3)cccc12'] | [['[5*]N(C)C', '[16*]c1cccc2c(S(=O)(=O)N/N=C\\c3ccc(F)cc3)cccc12', ['5', '16']]] |
CCC(=O)O[C@@]1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]21C | {
"ESOL (logS)": -7.884210400000003,
"LogP": 4.103100000000003,
"Molecular Weight": 466.97700000000026,
"QED": 0.49795893985199036
} | C25H32ClFO5 | ['[1*]C(=O)CC', '[3*]O[3*]', '[15*]C1([15*])C(C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]21C', '[6*]C(=O)CCl'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1([15*])C(C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]21C', ['3', '4']], ['[6*]C(=O)CCl', '[15*]C1([15*])C(C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]21C', ['6', '15']]] |
COc1ccc(-c2noc(-c3cccc(-n4cnnn4)c3)n2)cn1 | {
"ESOL (logS)": -5.321286999999999,
"LogP": 1.7828999999999993,
"Molecular Weight": 321.3,
"QED": 0.5599195872443987
} | C15H11N7O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cc(C2=CCCCc3c2ccc2[nH]cc(C=O)c32)cc(OC)c1OC | {
"ESOL (logS)": -8.557874000000004,
"LogP": 4.774200000000004,
"Molecular Weight": 377.44000000000017,
"QED": 0.6505664381026898
} | C23H23NO4 | ['[3*]OC', '[16*]c1cc(C2=CCCCc3c2ccc2[nH]cc(C=O)c32)cc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(C2=CCCCc3c2ccc2[nH]cc(C=O)c32)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C2=CCCCc3c2ccc2[nH]cc(C=O)c32)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C2=CCCCc3c2ccc2[nH]cc(C=O)c32)cc([16*])c1[16*]', ['3', '16']]] |
O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 | {
"ESOL (logS)": -7.231251200000003,
"LogP": 4.010300000000003,
"Molecular Weight": 392.3810000000001,
"QED": 0.7020594938924208
} | C19H19F3N4O2 | ['[15*][C@H]1CC[C@H](O)CC1', '[5*]N[5*]', '[14*]c1ccn2ncc([16*])c2n1', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccn2ncc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1', ['5', '15']], ['[14*]c1ccn2ncc([16*])c2n1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CCOc1ccc2cc(C(=O)N(CCC#N)Cc3cccnc3)[nH]c2c1 | {
"ESOL (logS)": -9.066255600000002,
"LogP": 3.517680000000002,
"Molecular Weight": 348.40599999999995,
"QED": 0.7081127937338875
} | C20H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2[nH]1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[... |
Cc1ccc(/C=N/c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 | {
"ESOL (logS)": -8.177267800000003,
"LogP": 5.554520000000004,
"Molecular Weight": 345.47100000000006,
"QED": 0.4803235057549102
} | C21H19N3S | ['[16*]c1ccc(/N=C/c2ccc(C)cc2)cc1', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1'] | [['[5*]NC(=S)N[5*]', '[16*]c1ccc(/N=C/c2ccc(C)cc2)cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(=O)n(C)n1 | {
"ESOL (logS)": -5.0926936000000005,
"LogP": 2.3387000000000002,
"Molecular Weight": 315.37300000000005,
"QED": 0.9432799074712337
} | C17H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(F)c1 | {
"ESOL (logS)": -7.7827464,
"LogP": 2.8321000000000005,
"Molecular Weight": 330.40700000000004,
"QED": 0.8560597954096375
} | C18H23FN4O | ['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[8*]C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(C)c1nc(CSc2cc(C#N)ccn2)no1 | {
"ESOL (logS)": -5.751743800000001,
"LogP": 2.7519800000000005,
"Molecular Weight": 260.322,
"QED": 0.7866483465505844
} | C12H12N4OS | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1cc(C#N)ccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc(C#N)ccn1', ['11', '14']]] |
CC(NCC(O)c1ccc(F)cc1)c1nncn1C | {
"ESOL (logS)": -5.5598768,
"LogP": 1.3384,
"Molecular Weight": 264.304,
"QED": 0.855119265594365
} | C13H17FN4O | ['[4*]C([8*])C', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)cc1', '[14*]c1nncn1C'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cn1cc(CN2C[C@@H]3COC[C@@H](C(=O)N4CCCCO4)[C@@H]3C2)cn1 | {
"ESOL (logS)": -4.158559,
"LogP": 0.6685000000000003,
"Molecular Weight": 334.4200000000001,
"QED": 0.8130450135919944
} | C17H26N4O3 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N1C[C@@H]2COC[C@@H]([15*])[C@@H]2C1', '[6*]C(=O)N1CCCCO1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2COC[C@@H]([15*])[C@@H]2C1', ['4', '5']], ['[6*]C(=O)N1CCCCO1', '[5*]N1C[C@@H]2COC[C@@H]([15*])[C@@H]2C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=C1CCCCCN1Cc1cccc(OC(F)F)c1 | {
"ESOL (logS)": -6.347682200000001,
"LogP": 3.1906000000000017,
"Molecular Weight": 269.29100000000005,
"QED": 0.8397564020739695
} | C14H17F2NO2 | ['[10*]N1CCCCCC1=O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCSc1cc(C(=O)NC2CC(=O)N(C)C2)ccn1 | {
"ESOL (logS)": -4.929145999999999,
"LogP": 1.1541,
"Molecular Weight": 279.36499999999995,
"QED": 0.8400140788089887
} | C13H17N3O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC(=O)N(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC(=O)N(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
CSc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1 | {
"ESOL (logS)": -6.281959200000001,
"LogP": 1.9911999999999999,
"Molecular Weight": 314.43600000000004,
"QED": 0.6643069649668251
} | C12H18N4O2S2 | ['[11*]SC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]SC', '[14*]c1nnc([14*])s1', ['11', '14']]] |
C[n+]1cc2c(c3ccccc31)Nc1cc(OCCN3CCCC3)ccc1S2 | {
"ESOL (logS)": -7.555503200000003,
"LogP": 4.347100000000003,
"Molecular Weight": 378.5210000000002,
"QED": 0.5346905545014642
} | C22H24N3OS+ | ['[16*]c1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
NC(=O)c1ccc(-c2nccnc2O[C@H]2C[C@@H](Nc3nc4ccccc4s3)C2)cn1 | {
"ESOL (logS)": -8.2741214,
"LogP": 3.269100000000001,
"Molecular Weight": 418.48200000000014,
"QED": 0.4935458030222747
} | C21H18N6O2S | ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[15*][C@H]1C[C@@H]([15*])C1', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[15*][C@H]1C[C@@H]([15*])C1', ['3', '15']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]([15*])C1', ['5', '15']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[14*]c1nccnc1[14*]', '[14*]c1ccc([16*])cn1', [... |
COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC | {
"ESOL (logS)": -8.963944200000004,
"LogP": 3.9711000000000034,
"Molecular Weight": 426.47600000000017,
"QED": 0.41090393168177364
} | C25H22N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', '[8*]CC[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccccc1 | {
"ESOL (logS)": -11.132401200000004,
"LogP": 3.655800000000003,
"Molecular Weight": 439.5560000000001,
"QED": 0.6238204069211819
} | C25H33N3O4 | ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1C... |
O=C(NCc1cccc(Cl)c1)c1cccc2ncccc12 | {
"ESOL (logS)": -6.1073594,
"LogP": 3.818200000000002,
"Molecular Weight": 296.757,
"QED": 0.7981667014096435
} | C17H13ClN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ncccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(=O)NCCCN(C)C(=O)c1ccc(F)c(Br)c1 | {
"ESOL (logS)": -6.772779,
"LogP": 2.1864,
"Molecular Weight": 331.18499999999995,
"QED": 0.8411250529239115
} | C13H16BrFN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)c(Br)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(Br)c1', ['6', '16']]] |
Cc1nn(C)c(C)c1C(=O)Nc1cccc(N2CCCC2=O)c1 | {
"ESOL (logS)": -5.188817800000001,
"LogP": 2.4160400000000006,
"Molecular Weight": 312.3730000000001,
"QED": 0.9461651803866924
} | C17H20N4O2 | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
C=CCN(Cc1cccc(C#N)c1)C[C@H](O)c1cccc(F)c1 | {
"ESOL (logS)": -8.834263800000002,
"LogP": 3.418980000000002,
"Molecular Weight": 310.372,
"QED": 0.7971790500591747
} | C19H19FN2O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[4*]C[C@@H]([8*])O', '[16*]c1cccc(F)c1'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCC(CC)NC(=O)C(C)Oc1ccccc1N | {
"ESOL (logS)": -6.976887399999999,
"LogP": 2.3408999999999995,
"Molecular Weight": 250.34199999999998,
"QED": 0.7616059060471708
} | C14H22N2O2 | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']]] |
CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)CC | {
"ESOL (logS)": -20.780516000000006,
"LogP": 5.825600000000006,
"Molecular Weight": 419.7400000000002,
"QED": 0.18394077158873903
} | C23H51N2O2S+ | ['[12*]S(=O)(=O)CCCCCCCCCCCCCCCC', '[5*]N([5*])C', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[4*]CC'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCCCCCCCCCCCCCCC', ['5', '12']]] |
Cc1noc(CCC(=O)N2CCOC(C(=O)NC3CCCC3)C2)n1 | {
"ESOL (logS)": -5.539627000000001,
"LogP": 0.5968200000000001,
"Molecular Weight": 336.39200000000017,
"QED": 0.8453473315491814
} | C16H24N4O4 | ['[14*]c1nc(C)no1', '[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
Cc1ccc(NC(=O)CNC(=O)C(C)(C)C)cc1F | {
"ESOL (logS)": -4.855158799999999,
"LogP": 2.23492,
"Molecular Weight": 266.316,
"QED": 0.8810973834591833
} | C14H19FN2O2 | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']]] |
Cc1cc(C)c(NC(=O)CN(C)C(=O)Nc2nc(C)cs2)c(C)c1 | {
"ESOL (logS)": -6.743910600000001,
"LogP": 3.479180000000002,
"Molecular Weight": 346.4560000000001,
"QED": 0.8898979541986449
} | C17H22N4O2S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']]] |
COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C)c2)c1 | {
"ESOL (logS)": -8.305099800000002,
"LogP": 4.753820000000003,
"Molecular Weight": 349.386,
"QED": 0.6971485078056965
} | C21H19NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCCN(C)C(=O)c1ccc(OCC(N)=O)c(OC)c1 | {
"ESOL (logS)": -7.084027799999999,
"LogP": 1.0412999999999997,
"Molecular Weight": 280.32399999999996,
"QED": 0.8087723085877777
} | C14H20N2O4 | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC(N)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[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*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=CNc1ccc2c(c1)Cc1ccccc1-2 | {
"ESOL (logS)": -4.265780600000001,
"LogP": 2.826100000000001,
"Molecular Weight": 209.24799999999996,
"QED": 0.6459079419526673
} | C14H11NO | ['[5*]NC=O', '[16*]c1ccc2c(c1)Cc1ccccc1-2'] | [['[5*]NC=O', '[16*]c1ccc2c(c1)Cc1ccccc1-2', ['5', '16']]] |
c1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1 | {
"ESOL (logS)": -11.458957400000003,
"LogP": 5.158600000000005,
"Molecular Weight": 437.58700000000016,
"QED": 0.38076787029207615
} | C29H31N3O | ['[16*]c1ccccc1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2ncccc2c1', '[16*]c1ccccc1'] | [['[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']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2ncccc... |
Cc1coc2cc3oc(=O)c(CC(=O)NCCc4ccccc4F)c(C)c3cc12 | {
"ESOL (logS)": -8.292987000000004,
"LogP": 4.196540000000003,
"Molecular Weight": 393.41400000000004,
"QED": 0.5160726849742333
} | C23H20FNO4 | ['[16*]c1c(C)c2cc3c(C)coc3cc2oc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)c2cc3c(C)coc3cc2oc1=O', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -14.443394600000005,
"LogP": 0.30270000000000485,
"Molecular Weight": 574.6280000000003,
"QED": 0.13740091164720689
} | C25H42N4O11 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[... |
CCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccs4)C3C2=O)cc1 | {
"ESOL (logS)": -8.395715000000003,
"LogP": 4.197900000000003,
"Molecular Weight": 420.4900000000001,
"QED": 0.5793047114001572
} | C23H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C2ON(c3ccccc3)C([13*])C2C1=O', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)C2ON(c3ccccc3)C([13*])C2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)C2ON(c3ccccc3)C([13*])C2C1=O', '[14*]c1cccs1', ['13', '14']]] |
O=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -6.786244999999999,
"LogP": 1.2737999999999996,
"Molecular Weight": 370.6050000000001,
"QED": 0.5674974557346683
} | C17H16BClN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])B(O)O', '[16*]c1ccc(Cl)cc1', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])B(O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*][C@@H](C[8*])B(O)O', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(OC)c(Cn2ccc(N)cc2=O)c1 | {
"ESOL (logS)": -4.9602965999999995,
"LogP": 1.496,
"Molecular Weight": 260.29299999999995,
"QED": 0.904207417656831
} | C14H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]C[8*]', '[9*]n1ccc(N)cc1=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccc(N)cc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCC1CCCCC1NC(=O)Nc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.485217200000002,
"LogP": 3.1804000000000014,
"Molecular Weight": 324.4460000000001,
"QED": 0.8929217719401137
} | C16H24N2O3S | ['[8*]CC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[8*]CC', '[15*]C1CCCCC1[15*]', ['8', '15']]] |
CN(c1ccc(Cl)cn1)S(=O)(=O)c1cnn(C)c1 | {
"ESOL (logS)": -4.3227808,
"LogP": 1.2935999999999999,
"Molecular Weight": 286.744,
"QED": 0.852622156727466
} | C10H11ClN4O2S | ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC | {
"ESOL (logS)": -16.7276266,
"LogP": 7.599020000000007,
"Molecular Weight": 572.62,
"QED": 0.2652687902827966
} | C27H35Cl2NO4S2 | ['[4*]CCCCCC', '[11*]S[11*]', '[5*]N1[C@H]([13*])[C@@H]([15*])[C@@H]([15*])[C@@H]1[13*]', '[6*]C(=O)O', '[16*]c1ccc(Cl)c(Cl)c1', '[12*]S(=O)(=O)c1ccc(C)cc1', '[8*]CCC'] | [['[4*]CCCCCC', '[11*]S[11*]', ['4', '11']], ['[5*]N1[C@H]([13*])[C@@H]([15*])[C@@H]([15*])[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[6*]C(=O)O', '[5*]N1[C@H]([13*])[C@@H]([15*])[C@@H]([15*])[C@@H]1[13*]', ['6', '15']], ['[8*]CCC', '[5*]N1[C@H]([13*])[C@@H]([15*])[C@@H]([15*])[C@@H]1[13*]', ['8', '13'... |
N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12 | {
"ESOL (logS)": -7.047342800000002,
"LogP": 4.557880000000003,
"Molecular Weight": 426.4320000000001,
"QED": 0.46555263285771936
} | C24H18N4O4 | ['[15*]C1C(C#N)=C(N)OC2=C1C(=O)CCC2', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']], ['[15*]C1C(C#N)=C(N)OC2=C1C(=O)CCC2', '[14*]c1[nH]c2ccccc2c1[16*]', ['15', '16']]] |
Cc1c(Oc2cccc(F)c2F)c(OC(C)C)nn1-c1ccc(C2CC2)cn1 | {
"ESOL (logS)": -9.685383400000003,
"LogP": 5.310820000000004,
"Molecular Weight": 385.4140000000001,
"QED": 0.5768957499804792
} | C21H21F2N3O2 | ['[9*]n1nc([14*])c([16*])c1C', '[3*]O[3*]', '[16*]c1cccc(F)c1F', '[3*]O[3*]', '[4*]C(C)C', '[14*]c1ccc([16*])cn1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])c([16*])c1C', ['3', '14']], ['[3*]O[3*]', '[9*]n1nc([14*])c([16*])c1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1F', ['3', '16']], ['[9*]n1nc([14*])c([16*])c1C', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[15*]C1CC1', '[14*]c1ccc([16*])cn1', ['15',... |
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C | {
"ESOL (logS)": -4.324192200000001,
"LogP": -0.5808999999999993,
"Molecular Weight": 281.31600000000003,
"QED": 0.7413490670356602
} | C12H19N5O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', ['5', '14']]] |
Oc1cc(CCc2ccccc2)nc(SC2CCCCC2)n1 | {
"ESOL (logS)": -7.926700800000003,
"LogP": 4.392200000000003,
"Molecular Weight": 314.4540000000002,
"QED": 0.8313191034976238
} | C18H22N2OS | ['[14*]c1cc(O)nc([14*])n1', '[8*]CC[8*]', '[16*]c1ccccc1', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[8*]CC[8*]', '[14*]c1cc(O)nc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc(O)nc([14*])n1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']]] |
C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)cn1 | {
"ESOL (logS)": -8.490951,
"LogP": 3.3339000000000016,
"Molecular Weight": 446.87000000000006,
"QED": 0.5978193244802072
} | C20H20ClFN6O3 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*][C@@H](C)O', '[9*]n1cnc([14*])c1', '[16*]c1ccc(Cl)cc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[8*][C@@H](C)O', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[9*]n1cnc([14*])c1', ['8', '14']], ['[9*]n1cnc([14*])c1', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1... |
CN(CCc1ccc(F)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2 | {
"ESOL (logS)": -6.677646200000002,
"LogP": 3.1846000000000014,
"Molecular Weight": 344.41100000000006,
"QED": 0.9266706146241314
} | C18H17FN2O2S | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CS(=O)(=O)NC(=O)c1cccc2nc3c(Cl)ccc(Cl)c3nc12 | {
"ESOL (logS)": -4.970241400000002,
"LogP": 2.7792000000000012,
"Molecular Weight": 370.21700000000016,
"QED": 0.7010521212505889
} | C14H9Cl2N3O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2nc3c(Cl)ccc(Cl)c3nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc2nc3c(Cl)ccc(Cl)c3nc12', ['6', '16']]] |
COc1ccc(C(=O)c2ccc(Cl)c(N)c2)cc1OC | {
"ESOL (logS)": -6.2761028,
"LogP": 3.1704000000000008,
"Molecular Weight": 291.73400000000004,
"QED": 0.6940966268142533
} | C15H14ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)sc(C)c1C | {
"ESOL (logS)": -12.051368000000004,
"LogP": 5.756840000000004,
"Molecular Weight": 525.5740000000002,
"QED": 0.22728532494448975
} | C23H22F3N3O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*... |
Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1 | {
"ESOL (logS)": -9.669685400000002,
"LogP": 4.168600000000003,
"Molecular Weight": 411.52700000000004,
"QED": 0.5674643458732497
} | C22H25N3O3S | ['[16*]c1cccc(N)c1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[14*]c1cc2nccc([16*])c2s1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[6*]C(=O)O', '[14*]c1cc2nccc([16*])c2s1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1cc2nccc([16*])c2s1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
O=C1CCCS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -1.8507588,
"LogP": 1.4368,
"Molecular Weight": 210.25400000000002,
"QED": 0.6506490550999761
} | C10H10O3S | ['O=C1CCCS(=O)(=O)c2ccccc21'] | [] |
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCC(N5CCCCC5)CC4)nc23)N1 | {
"ESOL (logS)": -6.387685000000002,
"LogP": 1.3335999999999997,
"Molecular Weight": 451.53500000000037,
"QED": 0.460171217571492
} | C22H29N9O2 | ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1'] | [['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['7', '7']]] |
CCn1cnnc1CNC(=O)c1cccc(NS(C)(=O)=O)c1 | {
"ESOL (logS)": -6.1346286,
"LogP": 0.5994999999999996,
"Molecular Weight": 323.3780000000001,
"QED": 0.809496721488938
} | C13H17N5O3S | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['... |
Cc1cc(=O)oc2cc(Oc3cc(Cl)nc4ccc(Br)cc34)ccc12 | {
"ESOL (logS)": -7.3297062,
"LogP": 5.857820000000002,
"Molecular Weight": 416.6580000000001,
"QED": 0.3033501636436023
} | C19H11BrClNO3 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[16*]c1cc(Cl)nc2ccc(Br)cc12'] | [['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Cl)nc2ccc(Br)cc12', ['3', '16']]] |
Cc1nc(CC(=O)NC2CCCc3occc32)cs1 | {
"ESOL (logS)": -5.1953548000000005,
"LogP": 2.780820000000001,
"Molecular Weight": 276.36099999999993,
"QED": 0.937508490899225
} | C14H16N2O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]NC1CCCc2occc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCCc2occc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccc(F)cc3)c12 | {
"ESOL (logS)": -3.673247,
"LogP": 0.2716000000000005,
"Molecular Weight": 360.3450000000001,
"QED": 0.5281079693296415
} | C17H17FN4O4 | ['[14*]c1cc([16*])c2c(N)ncnn12', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO', '[16*]c1ccc(F)cc1'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[14*]c1cc([16*])c2c(N)ncnn12', ['13', '14']], ['[14*]c1cc([16*])c2c(N)ncnn12', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCc1ncsc1NC(=O)Cc1cccc(OCC#N)c1 | {
"ESOL (logS)": -7.509620600000001,
"LogP": 2.789080000000001,
"Molecular Weight": 301.37100000000004,
"QED": 0.889897563239928
} | C15H15N3O2S | ['[8*]CC', '[14*]c1ncsc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncsc1[14*]', ['5', '14']], ['[8*]CC', '[14*]c1ncsc1[14*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(F)ccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 | {
"ESOL (logS)": -8.241551800000002,
"LogP": 4.248720000000002,
"Molecular Weight": 390.4610000000001,
"QED": 0.6838806321127354
} | C18H15FN2O3S2 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -9.653218800000001,
"LogP": 2.7253,
"Molecular Weight": 425.52900000000017,
"QED": 0.6038244799344687
} | C24H31N3O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@]([4*])(C)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C(C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@]([4*]... |
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