smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(C(=O)CCC(=O)NCC2CC=CCC2)s1 | {
"ESOL (logS)": -8.022688800000001,
"LogP": 3.491920000000002,
"Molecular Weight": 291.41600000000005,
"QED": 0.6439177146779143
} | C16H21NO2S | ['[14*]c1ccc(C)s1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']]] |
COc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.358856600000003,
"LogP": 4.292500000000003,
"Molecular Weight": 446.86800000000017,
"QED": 0.41258009597002104
} | C20H15ClN2O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', ['6', '16']]] |
O=C(CCn1cccn1)Nc1ccnn1C1CCCCC1 | {
"ESOL (logS)": -6.572243400000001,
"LogP": 2.613600000000001,
"Molecular Weight": 287.3670000000001,
"QED": 0.9189927049240676
} | C15H21N5O | ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
CN(CCCNC(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -11.419358400000004,
"LogP": 4.456800000000003,
"Molecular Weight": 372.5120000000001,
"QED": 0.5626943030350877
} | C25H28N2O | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc... |
COc1ccc2c(c1OC)CCC1NC(=O)CCC21 | {
"ESOL (logS)": -3.9438762,
"LogP": 2.0122,
"Molecular Weight": 261.3209999999999,
"QED": 0.8855923203136581
} | C15H19NO3 | ['[3*]OC', '[16*]c1ccc2c(c1[16*])CCC1NC(=O)CCC21', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1[16*])CCC1NC(=O)CCC21', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1[16*])CCC1NC(=O)CCC21', ['3', '16']]] |
CC#CCNC(C)(C(N)=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.1321617999999996,
"LogP": 1.6533999999999998,
"Molecular Weight": 250.729,
"QED": 0.7988281659746432
} | C13H15ClN2O | ['[4*]CC#CC', '[5*]N[5*]', '[4*]C([8*])(C)C(N)=O', '[16*]c1cccc(Cl)c1'] | [['[4*]CC#CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C(N)=O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)C1=O | {
"ESOL (logS)": -6.1080682,
"LogP": 1.5899999999999983,
"Molecular Weight": 446.51100000000025,
"QED": 0.633882098614806
} | C24H26N6O3 | ['[5*]NC', '[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1)C(=O)N([10*])CN2[5*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2(CC1)C(=O)N([10*])CN2[5*]', ['1', '5']], ['[5*]N1CCC2(CC1)C(=O)N([10*])CN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1)C(=O)N([10*])CN2[5*]', ['8', '10']]] |
Cc1nc(CNC(=O)c2cc(F)ccc2F)c(C)s1 | {
"ESOL (logS)": -5.4162812,
"LogP": 2.9681400000000018,
"Molecular Weight": 282.31499999999994,
"QED": 0.9400590425570492
} | C13H12F2N2OS | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
CCCn1nc(C(=O)N2CCN(Cc3cccs3)CC2)ccc1=O | {
"ESOL (logS)": -6.345891200000001,
"LogP": 1.6728,
"Molecular Weight": 346.45600000000013,
"QED": 0.8263610155847685
} | C17H22N4O2S | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 | {
"ESOL (logS)": -10.138426400000002,
"LogP": 2.6705000000000005,
"Molecular Weight": 530.6470000000002,
"QED": 0.5349411903412418
} | C26H34N4O6S | ['[5*]N1CC(=O)[C@@H]([15*])CC[C@H]1C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[12*]S(=O)(=O)c1ccccn1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(=O)[C@@H]([15*])CC[C@H]1C', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC(=O)[C@@H]([15*])CC[C@H]1C', ['5', '15']], ['[1*]C([6*])=O'... |
CN(C)C(=O)c1ccc(NC(=O)COc2ccccc2CO)cc1 | {
"ESOL (logS)": -7.1157476,
"LogP": 1.8981999999999999,
"Molecular Weight": 328.36800000000005,
"QED": 0.8487423324785867
} | C18H20N2O4 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CO', '[16*]c1ccccc1[1... |
O=C(Cc1ccccc1)N1N=C(c2ccccc2Br)CC1(O)C(F)(F)F | {
"ESOL (logS)": -6.888597000000001,
"LogP": 3.8791000000000024,
"Molecular Weight": 427.22,
"QED": 0.8088602882310825
} | C18H14BrF3N2O2 | ['[8*]CC(=O)N1N=C(c2ccccc2Br)CC1([13*])O', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[8*]CC(=O)N1N=C(c2ccccc2Br)CC1([13*])O', ['8', '13']], ['[8*]CC(=O)N1N=C(c2ccccc2Br)CC1([13*])O', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1Cl | {
"ESOL (logS)": -5.081001199999999,
"LogP": 2.3266999999999998,
"Molecular Weight": 282.77099999999996,
"QED": 0.9249272913525864
} | C14H19ClN2O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CCn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1 | {
"ESOL (logS)": -8.13235,
"LogP": 3.560500000000001,
"Molecular Weight": 323.42500000000007,
"QED": 0.6492282088952461
} | C17H17N5S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC=[7*]', '[7*]=Cc1ccccc1', '[14*]c1cnccn1'] | [['[4*]CC=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1cnccn1', ['14', '14']]] |
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4)c3)c(C(=O)O)n1)CC2 | {
"ESOL (logS)": -11.850666400000003,
"LogP": 6.116300000000005,
"Molecular Weight": 586.6770000000001,
"QED": 0.23185401963414484
} | C33H26N6O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[5*]N1CCc2cccc([16*])c2C1', '[14*]c1ccc([16*])c([14*])n1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N1CCc2cccc([16*])c2C1', '[14*]c1ccc([16*])c([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCc2cccc([16*])c2C1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*]... |
COc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1 | {
"ESOL (logS)": -7.017506000000001,
"LogP": 3.3409000000000013,
"Molecular Weight": 253.345,
"QED": 0.8820786095311605
} | C17H19NO | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCCN1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 | {
"ESOL (logS)": -6.8809538,
"LogP": 1.4201,
"Molecular Weight": 328.43400000000014,
"QED": 0.7903378659798352
} | C15H24N2O4S | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']]] |
Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cn1 | {
"ESOL (logS)": -6.102107200000001,
"LogP": 3.514420000000002,
"Molecular Weight": 337.42300000000006,
"QED": 0.9320260675790772
} | C20H23N3O2 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)Oc1ccc(C(=O)NC[C@@H](C)N2CCOCC2)cn1 | {
"ESOL (logS)": -6.6210018,
"LogP": 1.3192999999999997,
"Molecular Weight": 307.39400000000006,
"QED": 0.8585591189499729
} | C16H25N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1 | {
"ESOL (logS)": -3.807247799999999,
"LogP": 0.8408,
"Molecular Weight": 260.2489999999999,
"QED": 0.8264434097238555
} | C13H12N2O4 | ['[4*]CC#CC', '[3*]O[3*]', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC#CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', ['3', '14']], ['[8*]CC', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', ['8', '16']]] |
CCCCOc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1 | {
"ESOL (logS)": -10.092558800000003,
"LogP": 5.428800000000006,
"Molecular Weight": 428.45400000000006,
"QED": 0.6244350636321004
} | C24H23F3N2O2 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[13*]C1([13*])CC(c2ccc(C)cc2)=C(C#N)C(=O)N1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[13*]C1([13*])CC(c2ccc(C)cc2)=C(C#N)C(=O)N1', ['8', '13']], ['[13*]C1([13*])CC(c2ccc(C)cc2)=C(C#N)C(=O)N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1cc(C(=O)N2CC(C)OC(C)C2)nc(N2CCCCCC2)n1 | {
"ESOL (logS)": -4.572514200000001,
"LogP": 2.4148200000000006,
"Molecular Weight": 332.4480000000002,
"QED": 0.8322769497564312
} | C18H28N4O2 | ['[14*]c1cc(C)nc([14*])n1', '[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[5*]N1CCCCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']]] |
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(F)c(F)c1 | {
"ESOL (logS)": -11.068735000000004,
"LogP": 3.9642000000000035,
"Molecular Weight": 538.5950000000003,
"QED": 0.45098529698159495
} | C29H32F2N4O4 | ['[10*]N1C[C@H](C)[C@@H]([13*])Oc2c([16*])cccc2C1=O', '[8*][C@@H](C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*][C@@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2c([16*... |
O=S1(=O)CCCCN1c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -4.026833200000001,
"LogP": 2.9234000000000018,
"Molecular Weight": 280.17600000000004,
"QED": 0.7928006341487555
} | C10H11Cl2NO2S | ['[5*]N1CCCCS1(=O)=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[5*]N1CCCCS1(=O)=O', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
CN(C)c1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1 | {
"ESOL (logS)": -13.243730000000006,
"LogP": 5.316300000000006,
"Molecular Weight": 502.6550000000003,
"QED": 0.36718752928977794
} | C31H38N2O4 | ['[5*]N(C)C', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C(C)(C)C', '[8*]CC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H]([4*])CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '1... |
CCCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 | {
"ESOL (logS)": -29.7059548,
"LogP": 10.413199999999996,
"Molecular Weight": 578.9740000000006,
"QED": 0.09452364608353776
} | C38H66N4 | ['[9*]n1ccc(=NCCCCCCCCCC)cc1', '[8*]CCCCCCCC[8*]', '[9*]n1ccc(=NCCCCCCCCCC)cc1'] | [['[8*]CCCCCCCC[8*]', '[9*]n1ccc(=NCCCCCCCCCC)cc1', ['8', '9']], ['[8*]CCCCCCCC[8*]', '[9*]n1ccc(=NCCCCCCCCCC)cc1', ['8', '9']]] |
CN(C(=O)CNc1cc(C#N)ccc1Cl)C1CC1 | {
"ESOL (logS)": -5.5850729999999995,
"LogP": 2.2443799999999996,
"Molecular Weight": 263.728,
"QED": 0.9064456852318679
} | C13H14ClN3O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']]] |
COc1ccc2c(c1)c(C(=O)NCC1CCOCC1)cn2C | {
"ESOL (logS)": -5.820997800000001,
"LogP": 2.3433,
"Molecular Weight": 302.374,
"QED": 0.9429419682690252
} | C17H22N2O3 | ['[3*]OC', '[16*]c1ccc2c(c1)c([16*])cn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c(c1)c([16*])cn2C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)c([16*])cn2C', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3COCCO3)cc2)CC1 | {
"ESOL (logS)": -6.917496400000002,
"LogP": 0.8009000000000008,
"Molecular Weight": 418.53700000000026,
"QED": 0.733244549066194
} | C17H26N2O6S2 | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
CCC(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1 | {
"ESOL (logS)": -6.350853200000001,
"LogP": 2.915700000000001,
"Molecular Weight": 308.381,
"QED": 0.9438861684856625
} | C19H20N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']]] |
N#Cc1ccc(OCC(O)CN2CCN(c3nccs3)CC2)cc1 | {
"ESOL (logS)": -6.8808364,
"LogP": 1.5766799999999999,
"Molecular Weight": 344.44000000000005,
"QED": 0.8576560886648454
} | C17H20N4O2S | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']]] |
CC1(C)N=C(c2cccc(O)c2)N(O)C1(C)C | {
"ESOL (logS)": -3.1491578000000002,
"LogP": 2.4008000000000003,
"Molecular Weight": 234.29899999999998,
"QED": 0.7841364350345673
} | C13H18N2O2 | ['CC1(C)N=C(c2cccc(O)c2)N(O)C1(C)C'] | [] |
N#Cc1cccc(Cn2c(=O)oc3ccc(Cl)cc32)c1 | {
"ESOL (logS)": -4.816916800000001,
"LogP": 3.167880000000002,
"Molecular Weight": 284.702,
"QED": 0.726054543239959
} | C15H9ClN2O2 | ['[16*]c1cccc(C#N)c1', '[8*]C[8*]', '[9*]n1c(=O)oc2ccc(Cl)cc21'] | [['[8*]C[8*]', '[9*]n1c(=O)oc2ccc(Cl)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cc1cc(C)c(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c(C)c1 | {
"ESOL (logS)": -5.182970600000001,
"LogP": 2.412980000000001,
"Molecular Weight": 322.3860000000001,
"QED": 0.905389807112953
} | C15H18N2O4S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']]] |
COc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.397148400000001,
"LogP": 2.792300000000001,
"Molecular Weight": 328.38700000000006,
"QED": 0.8651246322179735
} | C19H21FN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
N#Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12 | {
"ESOL (logS)": -4.015581000000001,
"LogP": 3.323780000000001,
"Molecular Weight": 280.258,
"QED": 0.7164384461223342
} | C16H9FN2O2 | ['[14*]c1cc(C#N)c2cc(O)ccc2n1', '[16*]c1ccc(O)c(F)c1'] | [['[14*]c1cc(C#N)c2cc(O)ccc2n1', '[16*]c1ccc(O)c(F)c1', ['14', '16']]] |
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](O)CC3)c1 | {
"ESOL (logS)": -9.785739000000003,
"LogP": 4.571700000000003,
"Molecular Weight": 508.6400000000003,
"QED": 0.45242515072989137
} | C28H32N2O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N[C@@H]1c2cc([16*])ccc2CC[C@H]1O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[C@@H]1c2cc([16*])ccc2CC[C@H]1O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N[C@@H]1c2cc([16*])ccc2CC[C@H]1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(C)(C)C... |
CC(c1cccc2ccccc12)N(C)C(=O)c1cnn(C)c1N | {
"ESOL (logS)": -5.524868000000001,
"LogP": 2.9887000000000006,
"Molecular Weight": 308.38500000000005,
"QED": 0.8087267804231977
} | C18H20N4O | ['[4*]C([8*])C', '[16*]c1cccc2ccccc12', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnn(C)c1N'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1N', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc2ccccc12', ['8', '16']]] |
O=C(OCC1CN(Cc2ccccc2)CCO1)c1cccs1 | {
"ESOL (logS)": -6.945659000000001,
"LogP": 2.805900000000001,
"Molecular Weight": 317.41,
"QED": 0.7950345204768288
} | C17H19NO3S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -9.810893000000004,
"LogP": 4.548100000000003,
"Molecular Weight": 504.4500000000003,
"QED": 0.5042368415966086
} | C23H26BrN3O3S | ['[15*][C@@]12C(=C)CCC[C@@H]1Nc1ccc(Br)cc12', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[15*][C@@]12C(=C)CCC[C@@H]1Nc1ccc(Br)cc12', ['8', '15']]] |
Cc1ccc(=O)n(C(C)C(=O)Nc2cc(F)ccc2F)n1 | {
"ESOL (logS)": -4.8269532,
"LogP": 2.0296199999999995,
"Molecular Weight": 293.273,
"QED": 0.9414329882480997
} | C14H13F2N3O2 | ['[9*]n1nc(C)ccc1=O', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1nc(C)ccc1=O', ['8', '9']]] |
Cc1c(C#N)c(=O)n(Cc2ccccc2)c2c1c(N)nn2C | {
"ESOL (logS)": -3.6503740000000002,
"LogP": 1.5455999999999999,
"Molecular Weight": 293.33000000000004,
"QED": 0.7758198325464409
} | C16H15N5O | ['[9*]n1c(=O)c(C#N)c(C)c2c(N)nn(C)c21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(=O)c(C#N)c(C)c2c(N)nn(C)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C)CC2(CN(Cc3ccc(Br)cc3)CCO2)c2cc(Br)ccc2O1 | {
"ESOL (logS)": -7.570865600000005,
"LogP": 5.500400000000005,
"Molecular Weight": 481.22800000000024,
"QED": 0.5659098428861077
} | C21H23Br2NO2 | ['[5*]N1CCOC2(C1)CC(C)(C)Oc1ccc(Br)cc12', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N1CCOC2(C1)CC(C)(C)Oc1ccc(Br)cc12', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1)C(=O)O | {
"ESOL (logS)": -8.0510908,
"LogP": 1.8399999999999999,
"Molecular Weight": 376.43400000000014,
"QED": 0.6794712818758447
} | C18H20N2O5S | ['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
Cc1cc(N)c(C)c(S(=O)(=O)N2CCC[C@@H]2C)c1 | {
"ESOL (logS)": -4.0169116,
"LogP": 2.05864,
"Molecular Weight": 268.38199999999995,
"QED": 0.8350278787920484
} | C13H20N2O2S | ['[12*]S(=O)(=O)c1cc(C)cc(N)c1C', '[5*]N1CCC[C@@H]1C'] | [['[5*]N1CCC[C@@H]1C', '[12*]S(=O)(=O)c1cc(C)cc(N)c1C', ['5', '12']]] |
N#CCC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 | {
"ESOL (logS)": -6.319803000000001,
"LogP": 3.2394800000000012,
"Molecular Weight": 291.763,
"QED": 0.940184288494663
} | C13H10ClN3OS | ['[1*]C(=O)CC#N', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1ccc(C(N)=O)cc1NCc1cc(F)ccc1Br | {
"ESOL (logS)": -6.899391000000001,
"LogP": 3.6076200000000016,
"Molecular Weight": 337.192,
"QED": 0.8955350680210987
} | C15H14BrFN2O | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)ccc1Br'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1Br', ['8', '16']]] |
CC(C)C(=O)NC1CCN(C(=O)c2cccc(F)c2)C1 | {
"ESOL (logS)": -4.7294393999999995,
"LogP": 1.8123999999999998,
"Molecular Weight": 278.327,
"QED": 0.9164551817569561
} | C15H19FN2O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Cc1cc(Br)ccc1Oc1cccc(CO)n1 | {
"ESOL (logS)": -5.785103200000002,
"LogP": 3.4371200000000024,
"Molecular Weight": 294.1480000000001,
"QED": 0.9425926792969676
} | C13H12BrNO2 | ['[16*]c1ccc(Br)cc1C', '[3*]O[3*]', '[14*]c1cccc([14*])n1', '[8*]CO'] | [['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1C', ['3', '16']], ['[8*]CO', '[14*]c1cccc([14*])n1', ['8', '14']]] |
CCN(CCC(=O)OC)S(=O)(=O)c1c(F)cccc1F | {
"ESOL (logS)": -6.890626599999999,
"LogP": 1.5385000000000004,
"Molecular Weight": 307.318,
"QED": 0.7478951198337429
} | C12H15F2NO4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[3*]OC', '[12*]S(=O)(=O)c1c(F)cccc1F'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']]] |
O=C(Nc1cc(-c2ccccc2)no1)c1ccccc1F | {
"ESOL (logS)": -5.8978888000000005,
"LogP": 3.7330000000000014,
"Molecular Weight": 282.274,
"QED": 0.7959076633754288
} | C16H11FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Oc3cccc(Cl)c3)c2c1 | {
"ESOL (logS)": -6.745517200000001,
"LogP": 3.182900000000001,
"Molecular Weight": 376.8210000000001,
"QED": 0.7533339428632858
} | C17H13ClN2O4S | ['[16*]c1cnc2ccc(S(C)(=O)=O)cc2c1[16*]', '[6*]C(N)=O', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[16*]c1cnc2ccc(S(C)(=O)=O)cc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cnc2ccc(S(C)(=O)=O)cc2c1[16*]', ['6', '16']]] |
CCCCCCCC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N[C@@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 | {
"ESOL (logS)": -34.75650279999998,
"LogP": 2.836899999999976,
"Molecular Weight": 1496.0089999999998,
"QED": 0.04412465077897
} | C79H130N16O12 | ['[4*][C@@H](CCCCN)C(=O)CCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2C[C@@H]([15*])CN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C(C)C', '[8*]CCCN', '[8*]CC(C)... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCCN)C(=O)CCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2C[C@@H]([15*])CN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*... |
Cc1c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc2n1C1CC1 | {
"ESOL (logS)": -4.9311024,
"LogP": 1.8917199999999998,
"Molecular Weight": 345.3740000000001,
"QED": 0.888630977254002
} | C18H20FN3O3 | ['[9*]n1c(C)c([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[5*]N1CCNCC1', '[15*]C1CC1'] | [['[5*]N1CCNCC1', '[9*]n1c(C)c([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1c(C)c([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1c(C)c([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', ['9', '15']]] |
Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O | {
"ESOL (logS)": -8.741208,
"LogP": 2.2237,
"Molecular Weight": 491.3350000000002,
"QED": 0.38336591363347927
} | C21H20Cl2N6O4 | ['[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*... |
CNC(=O)c1cccc(OC(=O)CCOc2c(C)cccc2C)c1 | {
"ESOL (logS)": -7.8934062,
"LogP": 3.0375400000000017,
"Molecular Weight": 327.38,
"QED": 0.6541169168059983
} | C19H21NO4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCOc1ccc(/C=C2\Oc3cc(OC(=O)CC)ccc3C2=O)cc1 | {
"ESOL (logS)": -7.838472800000002,
"LogP": 4.016900000000002,
"Molecular Weight": 338.35900000000004,
"QED": 0.46806406040150716
} | C20H18O5 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2cc([16*])ccc2C1=O', '[3*]O[3*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['7', '7']]] |
COc1cccc(CO)c1OCc1cccc(C)c1 | {
"ESOL (logS)": -6.814765000000001,
"LogP": 3.0749200000000014,
"Molecular Weight": 258.31699999999995,
"QED": 0.8953727143832031
} | C16H18O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[8*]CO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCCCC(=O)N(C)Cc1csc(C#CCO)c1 | {
"ESOL (logS)": -6.332858600000002,
"LogP": 2.240500000000001,
"Molecular Weight": 265.378,
"QED": 0.8294934760416798
} | C14H19NO2S | ['[1*]C(=O)CCCC', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1csc(C#CCO)c1'] | [['[1*]C(=O)CCCC', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1csc(C#CCO)c1', ['8', '16']]] |
COc1ccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1 | {
"ESOL (logS)": -14.154523200000002,
"LogP": 3.1416000000000013,
"Molecular Weight": 565.6960000000003,
"QED": 0.23365668916861243
} | C29H35N5O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C([6*])=O', '[15*][C@@H]1CCNC1=O', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N... |
COc1ccc(N2C(=O)C(CC(=O)O)S/C2=C\C(C)=O)cc1 | {
"ESOL (logS)": -6.427075800000001,
"LogP": 2.0486999999999997,
"Molecular Weight": 321.35400000000004,
"QED": 0.8356837118674544
} | C15H15NO5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C([13*])S/C1=C\\C(C)=O', '[8*]CC(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(=O)O', '[10*]N1C(=O)C([13*])S/C1=C\\C(C)=O', ['8', '13']], ['[10*]N1C(=O)C([13*])S/C1=C\\C(C)=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(O)c1cc(Br)cc(Cl)c1F | {
"ESOL (logS)": -4.0954746,
"LogP": 3.2949,
"Molecular Weight": 253.49799999999996,
"QED": 0.7615540110685137
} | C8H7BrClFO | ['[8*]C(C)O', '[16*]c1cc(Br)cc(Cl)c1F'] | [['[8*]C(C)O', '[16*]c1cc(Br)cc(Cl)c1F', ['8', '16']]] |
O=C(N/N=C/c1cc(O)ccc1O)c1ccncc1 | {
"ESOL (logS)": -3.9186647999999997,
"LogP": 1.2567,
"Molecular Weight": 257.24899999999997,
"QED": 0.437956107851818
} | C13H11N3O3 | ['[6*]C(=O)N/N=C/c1cc(O)ccc1O', '[16*]c1ccncc1'] | [['[6*]C(=O)N/N=C/c1cc(O)ccc1O', '[16*]c1ccncc1', ['6', '16']]] |
CCn1nc(C)cc1C(=O)Nc1nnc(-c2cc(C)oc2C)o1 | {
"ESOL (logS)": -5.942907400000001,
"LogP": 2.723560000000001,
"Molecular Weight": 315.3330000000001,
"QED": 0.7944080608972246
} | C15H17N5O3 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(C)oc1C', ['14', '16']]] |
CC(C)(C)n1cc(CN2CCOC(C(N)=O)C2)cn1 | {
"ESOL (logS)": -3.5195849999999993,
"LogP": 0.3242000000000004,
"Molecular Weight": 266.34499999999997,
"QED": 0.8550631920546256
} | C13H22N4O2 | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']]] |
COCc1cc(=O)[nH]c(NCc2cccc(Br)c2)n1 | {
"ESOL (logS)": -6.5971706,
"LogP": 2.2908999999999997,
"Molecular Weight": 324.178,
"QED": 0.8855256727855996
} | C13H14BrN3O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Br)c1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CCCCCCCCCCCCCC(=O)N[C@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(N)=O | {
"ESOL (logS)": -37.46322579999999,
"LogP": 0.13009999999998512,
"Molecular Weight": 1101.4939999999995,
"QED": 0.03867105690757088
} | C55H100N14O9 | ['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', [... |
OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4sc4ccccc45)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -5.960582800000003,
"LogP": 3.077700000000003,
"Molecular Weight": 433.4890000000001,
"QED": 0.40434554423025815
} | C23H19N3O4S | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1ccc2c([14*])ncnc21', '[16*]c1cccc2c1sc1ccccc12'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[9*]n1ccc2c([14*])ncnc21', '[16*]c1cccc2c1sc1ccccc12', ['14', '16']]] |
CCC(=O)C(CCCCCCc1ccc(O)cc1)C(=O)CC | {
"ESOL (logS)": -12.413014000000004,
"LogP": 4.4596000000000044,
"Molecular Weight": 304.4300000000001,
"QED": 0.48486424943428097
} | C19H28O3 | ['[8*]CCCCCCC(C(=O)CC)C(=O)CC', '[16*]c1ccc(O)cc1'] | [['[8*]CCCCCCC(C(=O)CC)C(=O)CC', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cn1ccnc1-c1nccn1CCNc1cccnc1 | {
"ESOL (logS)": -5.8697498,
"LogP": 1.7906999999999997,
"Molecular Weight": 268.324,
"QED": 0.7660950623377882
} | C14H16N6 | ['[14*]c1nccn1C', '[9*]n1ccnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[14*]c1nccn1C', '[9*]n1ccnc1[14*]', ['14', '14']]] |
CNC(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O | {
"ESOL (logS)": -4.6729612,
"LogP": 1.5972199999999994,
"Molecular Weight": 312.37300000000005,
"QED": 0.9358220684348606
} | C17H20N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[10*]N1CCCn2nc([14*])cc2C1=O', '[8*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CCCn2nc([14*])cc2C1=O', ['6', '14']], ['[8*]C[8*]', '[10*]N1CCCn2nc([14*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(=O)NCCC(=O)Nc1cc2c(cc1Br)OCCO2 | {
"ESOL (logS)": -5.5932474,
"LogP": 1.6849999999999996,
"Molecular Weight": 343.17700000000013,
"QED": 0.8722949332449013
} | C13H15BrN2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cc2c(cc1Br)OCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Br)OCCO2', ['5', '16']]] |
O=C(NCCN1CCOCC1)N(CCCO)C1CCc2ccccc21 | {
"ESOL (logS)": -7.6603088,
"LogP": 1.4001000000000003,
"Molecular Weight": 347.45900000000006,
"QED": 0.7825445291523048
} | C19H29N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[5*]N([5*])C1CCc2ccccc21', '[4*]CCCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C1CCc2ccccc21', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCCO', '[5*]N([5*])C1CCc2ccccc21', ['4', '5']]] |
CCCNS(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 | {
"ESOL (logS)": -7.923234600000001,
"LogP": 2.1524,
"Molecular Weight": 313.42300000000006,
"QED": 0.720563902605971
} | C14H23N3O3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Cc1noc(C)c1Cn1cc(-n2c(=O)[nH]c(=O)n(CCc3ccccc3)c2=O)cn1 | {
"ESOL (logS)": -6.6434908,
"LogP": 0.7798399999999994,
"Molecular Weight": 408.4180000000002,
"QED": 0.5033040833401259
} | C20H20N6O4 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[9*]n1c(=O)[nH]c(=O)n([9*])c1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c(=O)[nH]c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)[nH]c(=O)n([9*])c1=O', '[9*]n1cc([16*])cn1', ['9', '16']]] |
Clc1ccccc1C[n+]1ccc(Cn2c3ccccc3c3ccccc32)cc1 | {
"ESOL (logS)": -8.788352400000003,
"LogP": 5.832000000000004,
"Molecular Weight": 383.9020000000001,
"QED": 0.34500854144490556
} | C25H20ClN2+ | ['[16*]c1ccccc1Cl', '[8*]C[n+]1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c2ccccc2c2ccccc21'] | [['[8*]C[8*]', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]C[8*]', '[8*]C[n+]1ccc([16*])cc1', ['8', '16']]] |
CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@@H]1OC(=O)C=C[C@H]1C | {
"ESOL (logS)": -16.315733800000004,
"LogP": 6.773700000000009,
"Molecular Weight": 470.6940000000002,
"QED": 0.2381366715864465
} | C30H46O4 | ['[7*]=CC(=[7*])CC', '[7*]=CC[C@@H](C)C=[7*]', '[7*]=CC(=[7*])C', '[7*]=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC', '[7*]=C[C@@H]1OC(=O)C=C[C@H]1C'] | [['[7*]=CC(=[7*])CC', '[7*]=CC[C@@H](C)C=[7*]', ['7', '7']], ['[7*]=CC[C@@H](C)C=[7*]', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC', ['7', '7']], ['[7*]=CC(=[7*])CC', '[7*]=C[C@@H]1OC(=O)C=C[C@H]1C', ['7', '7']]] |
CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1 | {
"ESOL (logS)": -7.799564800000004,
"LogP": 4.992900000000005,
"Molecular Weight": 471.61900000000026,
"QED": 0.6303792734504481
} | C26H33NO5S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC2(CCc3cc([16*])ccc3O2)CC1', '[16*]c1ccc([16*])cc1', '[8*]CS(C)(=O)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2(CCc3cc([16*])ccc3O2)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[8*]CS(C)(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCC2(CCc3cc([16*])ccc3O2)CC1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1 | {
"ESOL (logS)": -7.688060000000004,
"LogP": 3.2356200000000017,
"Molecular Weight": 393.4870000000002,
"QED": 0.8185893210335556
} | C23H27N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16... |
CCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)C)n3)C2)cc1 | {
"ESOL (logS)": -8.913836600000002,
"LogP": 3.044900000000002,
"Molecular Weight": 382.5080000000001,
"QED": 0.7976425395448044
} | C22H30N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1cccc([14*])n1', '[5*]N(C)C'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C(=... |
CCc1cccc(C)c1NC(=O)CCNC(=O)c1ccco1 | {
"ESOL (logS)": -7.6449022,
"LogP": 2.909020000000001,
"Molecular Weight": 300.35799999999995,
"QED": 0.8613472516457706
} | C17H20N2O3 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
O=C(Cc1ccc(F)c(F)c1)Nc1cnc2ccccc2c1 | {
"ESOL (logS)": -6.0387564000000005,
"LogP": 3.694200000000002,
"Molecular Weight": 298.29200000000003,
"QED": 0.8009109072673009
} | C17H12F2N2O | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc2[nH]ncc2c1 | {
"ESOL (logS)": -4.2663396,
"LogP": 2.2717,
"Molecular Weight": 308.25300000000004,
"QED": 0.4434572499149315
} | C15H8N4O4 | ['[10*]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O', '[16*]c1ccc2[nH]ncc2c1'] | [['[10*]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O', '[16*]c1ccc2[nH]ncc2c1', ['10', '16']]] |
COc1cc(C(=O)OCCN2CCOCC2)cc(OC)c1O | {
"ESOL (logS)": -6.248262799999999,
"LogP": 0.8983999999999996,
"Molecular Weight": 311.334,
"QED": 0.7820166152072116
} | C15H21NO6 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c([16*])c1', ['6', '16']]] |
COC(=O)NC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | {
"ESOL (logS)": -5.187991200000003,
"LogP": 3.3354000000000017,
"Molecular Weight": 359.4660000000001,
"QED": 0.7566896204140218
} | C21H29NO4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C', ['8', '15']]] |
CCC(C(=O)OC)n1cnc2sc3c(c2c1=O)CCC(C)C3 | {
"ESOL (logS)": -5.3559138000000015,
"LogP": 2.706900000000001,
"Molecular Weight": 320.4140000000001,
"QED": 0.8158965328164741
} | C16H20N2O3S | ['[1*]C(=O)C([8*])CC', '[3*]OC', '[9*]n1cnc2sc3c(c2c1=O)CCC(C)C3'] | [['[1*]C(=O)C([8*])CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])CC', '[9*]n1cnc2sc3c(c2c1=O)CCC(C)C3', ['8', '9']]] |
COc1cc(CN(C)C(=O)c2oc(C)nc2C)ccc1OC(F)F | {
"ESOL (logS)": -8.059414400000001,
"LogP": 3.1736400000000016,
"Molecular Weight": 340.326,
"QED": 0.8080300251674946
} | C16H18F2N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1oc(C)nc1C', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc(C)nc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1cccc(-c2ocnc2C(=O)Nc2cccc(F)c2)c1 | {
"ESOL (logS)": -6.763468000000001,
"LogP": 3.741600000000002,
"Molecular Weight": 312.3,
"QED": 0.7967705474351394
} | C17H13FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1ncoc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOc1ccccc1Cn1cnc2sccc2c1=O | {
"ESOL (logS)": -6.075557200000001,
"LogP": 2.905000000000001,
"Molecular Weight": 286.35600000000005,
"QED": 0.7404576980854771
} | C15H14N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cnc2sccc2c1=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=c1ccc(-c2nc(-c3ccncc3)no2)nn1-c1ccccc1 | {
"ESOL (logS)": -5.0423446,
"LogP": 2.3445,
"Molecular Weight": 317.30800000000005,
"QED": 0.5762284806390153
} | C17H11N5O2 | ['[9*]n1nc([14*])ccc1=O', '[14*]c1noc([14*])n1', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(CCCc1nc2ccccc2s1)NCc1ccc(F)cc1 | {
"ESOL (logS)": -8.6190894,
"LogP": 4.074500000000003,
"Molecular Weight": 328.41200000000003,
"QED": 0.7408213092755519
} | C18H17FN2OS | ['[1*]C(=O)CCC[8*]', '[14*]c1nc2ccccc2s1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O | {
"ESOL (logS)": -16.050707000000003,
"LogP": 4.002200000000003,
"Molecular Weight": 847.955,
"QED": 0.09694639599920295
} | C46H57NO14 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=... |
CCOc1ccc(-c2nn3c(C)nnc3s2)cc1 | {
"ESOL (logS)": -4.890746,
"LogP": 2.559920000000001,
"Molecular Weight": 260.322,
"QED": 0.7259253927997978
} | C12H12N4OS | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn2c(C)nnc2s1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nn2c(C)nnc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCOCC1 | {
"ESOL (logS)": -6.162663600000002,
"LogP": 3.070800000000001,
"Molecular Weight": 413.5580000000003,
"QED": 0.720545573768074
} | C25H35NO4 | ['[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C', '[4*]CC([6*])=O', '[5*]N1CCOCC1'] | [['[4*]CC([6*])=O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([6*])=O', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C', ['6', '15']]] |
CC(C)c1cc(C(=O)NC2CC3C(=O)NCC(=O)N3C2)on1 | {
"ESOL (logS)": -3.2622694,
"LogP": -0.3728999999999991,
"Molecular Weight": 306.322,
"QED": 0.7923832839260004
} | C14H18N4O4 | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC2C(=O)NCC(=O)N2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC2C(=O)NCC(=O)N2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']]] |
CCC(C)(C)NC(=O)c1ccc(NC(=O)N2CCOC(C)(C)C2)cc1 | {
"ESOL (logS)": -6.670296800000002,
"LogP": 3.247700000000002,
"Molecular Weight": 347.4590000000001,
"QED": 0.8782009725249055
} | C19H29N3O3 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nn(C)c(NC(=O)c2cnn(-c3ccc(F)cc3)n2)c1C | {
"ESOL (logS)": -4.812504000000001,
"LogP": 2.0090399999999997,
"Molecular Weight": 314.32400000000007,
"QED": 0.8019701512451751
} | C15H15FN6O | ['[14*]c1c(C)c(C)nn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1c(C)c(C)nn1C', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
O=C1C=C2C=C(c3ccc4c(c3)Cc3ccccc3-4)[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 | {
"ESOL (logS)": -5.584413000000003,
"LogP": 4.503600000000004,
"Molecular Weight": 381.47500000000025,
"QED": 0.5813179003497063
} | C26H23NO2 | ['O=C1C=C2C=C(c3ccc4c(c3)Cc3ccccc3-4)[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31'] | [] |
CCc1noc(CC)c1CNC(=O)c1cc(OC)ccc1O | {
"ESOL (logS)": -7.2444132,
"LogP": 2.4436000000000013,
"Molecular Weight": 304.346,
"QED": 0.8559766592974147
} | C16H20N2O4 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14... |
CCCOC(=O)c1ccc(NC(=O)c2ccccn2)cc1 | {
"ESOL (logS)": -6.800194000000001,
"LogP": 2.9007000000000014,
"Molecular Weight": 284.315,
"QED": 0.8571175328890756
} | C16H16N2O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
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