smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(F)c(S(=O)(=O)NC[C@@H]2CCNC[C@H]2O)c1 | {
"ESOL (logS)": -4.4538768,
"LogP": 0.38281999999999955,
"Molecular Weight": 302.37100000000004,
"QED": 0.7513652677119134
} | C13H19FN2O3S | ['[12*]S(=O)(=O)c1cc(C)ccc1F', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@@H]1CCNC[C@H]1O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1F', ['5', '12']], ['[4*]C[8*]', '[15*][C@@H]1CCNC[C@H]1O', ['8', '15']]] |
CC(C)NC(=O)Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1 | {
"ESOL (logS)": -6.451423800000001,
"LogP": 1.9849999999999992,
"Molecular Weight": 342.39900000000017,
"QED": 0.8700388243577433
} | C18H22N4O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2c1OCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2c1OCCC2', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)/C=C/C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 | {
"ESOL (logS)": -5.976877200000001,
"LogP": 2.4704000000000006,
"Molecular Weight": 325.24600000000004,
"QED": 0.8459320502640403
} | C14H10F3N3O3 | ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nccc1[14*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(F)(F)F', '[9*]n1nccc1[14*]', ['8', '14']], ['[9*]n1nccc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(CCCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | {
"ESOL (logS)": -20.4546076,
"LogP": 5.647200000000005,
"Molecular Weight": 849.8179999999995,
"QED": 0.09248779112528761
} | C44H50BF2N9O4S | ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2C(=O)Nc2cccnc21'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2C(=O)Nc2cccnc21', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*... |
NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -5.9477148,
"LogP": 2.599500000000001,
"Molecular Weight": 296.779,
"QED": 0.9106896011521278
} | C13H13ClN2O2S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)c2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c(C)c1 | {
"ESOL (logS)": -13.129355400000005,
"LogP": 5.839360000000005,
"Molecular Weight": 571.7030000000002,
"QED": 0.2574988185275402
} | C31H33N5O4S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5'... |
Cc1cc(C(C)NC(=O)NCCNC(=O)c2ccccc2)c(C)s1 | {
"ESOL (logS)": -8.0136398,
"LogP": 3.155140000000001,
"Molecular Weight": 345.468,
"QED": 0.7039703573154564
} | C18H23N3O2S | ['[16*]c1cc(C)sc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])... |
O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 | {
"ESOL (logS)": -10.009158600000001,
"LogP": 5.714200000000003,
"Molecular Weight": 449.8730000000001,
"QED": 0.2811182290616616
} | C23H17ClFN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', ... |
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1 | {
"ESOL (logS)": -9.178581000000001,
"LogP": 2.6009,
"Molecular Weight": 480.97000000000037,
"QED": 0.4438524617673795
} | C22H25ClN2O6S | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', ... |
CC1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1 | {
"ESOL (logS)": -4.3166308,
"LogP": 1.2676000000000003,
"Molecular Weight": 288.39400000000006,
"QED": 0.9090972928602287
} | C11H16N2O3S2 | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1csc([14*])c1', '[6*]C(N)=O'] | [['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1csc([14*])c1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1csc([14*])c1', ['6', '14']]] |
Cc1cccnc1NC(=O)c1cc2c(nc1N)CCC2 | {
"ESOL (logS)": -3.9157625999999994,
"LogP": 2.1082199999999998,
"Molecular Weight": 268.32,
"QED": 0.8736822973009349
} | C15H16N4O | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC2', ['6', '16']]] |
CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1 | {
"ESOL (logS)": -11.433503200000004,
"LogP": 4.954500000000005,
"Molecular Weight": 475.5110000000001,
"QED": 0.36896119764960145
} | C25H28F3N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]... |
O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1 | {
"ESOL (logS)": -6.728886000000003,
"LogP": 4.2729000000000035,
"Molecular Weight": 361.4450000000001,
"QED": 0.7576945338668615
} | C22H23N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[14*]c1nc2ccccc2o1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
COc1nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c(Cl)c1Cc1ccc(F)cc1 | {
"ESOL (logS)": -11.554657600000004,
"LogP": 6.959300000000005,
"Molecular Weight": 519.4030000000002,
"QED": 0.2636465882254438
} | C29H21Cl2FN2O2 | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', '[8*]C([8*])([8*])O', '[16*]c1cccnc1', '[16*]c1cccc(Cl)c1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', ['3', '14']], ['[8*]C([8*])([8*])O', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1cccnc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', ['8', '16']], ... |
O=C(Nc1ccccc1)c1c[nH]cn1 | {
"ESOL (logS)": -3.2637123999999997,
"LogP": 1.662,
"Molecular Weight": 187.202,
"QED": 0.7507385428386607
} | C10H9N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1c[nH]cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c[nH]cn1', ['6', '14']]] |
OC[C@H]1NC[C@H](O)[C@@H]1O | {
"ESOL (logS)": 0.5889395999999993,
"LogP": -2.3276999999999988,
"Molecular Weight": 133.147,
"QED": 0.3236383661794497
} | C5H11NO3 | ['[8*]CO', '[13*][C@H]1NC[C@H](O)[C@@H]1O'] | [['[8*]CO', '[13*][C@H]1NC[C@H](O)[C@@H]1O', ['8', '13']]] |
O=C(NCC1CCOC1)NC(COc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.7803346,
"LogP": 3.142400000000001,
"Molecular Weight": 340.42300000000006,
"QED": 0.8139520335254347
} | C20H24N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]CC... |
Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C | {
"ESOL (logS)": -19.414446200000008,
"LogP": -0.6562599999999923,
"Molecular Weight": 810.95,
"QED": 0.07124550915195473
} | C40H58N8O10 | ['[16*]c1c(C)cccc1C', '[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[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*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*... |
CSc1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1.Cl | {
"ESOL (logS)": -7.092056400000002,
"LogP": 5.766100000000005,
"Molecular Weight": 366.3569999999999,
"QED": 0.6213036557993327
} | C19H21Cl2NS | ['[11*]SC', '[16*]c1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1', 'Cl'] | [['[11*]SC', '[16*]c1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1', ['11', '16']]] |
Cc1cc(NC(=O)c2c[nH]c(=O)c(Cl)c2)n(C)n1 | {
"ESOL (logS)": -3.4106531999999996,
"LogP": 1.32252,
"Molecular Weight": 266.688,
"QED": 0.8603510462171008
} | C11H11ClN4O2 | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c(=O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(=O)c(Cl)c1', ['6', '16']]] |
CCOC(=O)C(O)c1nc2cc3c(cc2n1C)OCCO3 | {
"ESOL (logS)": -3.9370342000000003,
"LogP": 0.9410000000000001,
"Molecular Weight": 292.29100000000005,
"QED": 0.8477869294544588
} | C14H16N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])O', '[14*]c1nc2cc3c(cc2n1C)OCCO3'] | [['[1*]C(=O)C([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])O', '[14*]c1nc2cc3c(cc2n1C)OCCO3', ['8', '14']]] |
COC(=O)C(O)C(O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -4.290811399999999,
"LogP": 1.5607,
"Molecular Weight": 265.092,
"QED": 0.8137396980858588
} | C10H10Cl2O4 | ['[3*]OC', '[1*]C(=O)C(O)C([8*])O', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C(O)C([8*])O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(O)C([8*])O', '[16*]c1cccc(Cl)c1Cl', ['8', '16']]] |
COC1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1 | {
"ESOL (logS)": -5.546639400000002,
"LogP": 2.7836000000000016,
"Molecular Weight": 311.4470000000001,
"QED": 0.8621235926888489
} | C16H25NO3S | ['[3*]OC', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']]] |
CC(NC(=O)Cn1c(=O)n(C)c2ccccc21)c1cccnc1 | {
"ESOL (logS)": -5.3440254,
"LogP": 1.6124,
"Molecular Weight": 310.357,
"QED": 0.7958144463177724
} | C17H18N4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
CCCN1CCCN(Cc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.860853800000005,
"LogP": 6.156900000000006,
"Molecular Weight": 541.6140000000004,
"QED": 0.3751086971561967
} | C30H34F3N3O3 | ['[4*]CCC', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1ccc([16*... |
CCn1c(-c2ccccc2)nc2cc(C)ccc21 | {
"ESOL (logS)": -5.1930922000000015,
"LogP": 4.031620000000003,
"Molecular Weight": 236.31799999999998,
"QED": 0.6564861029126726
} | C16H16N2 | ['[8*]CC', '[9*]n1c([14*])nc2cc(C)ccc21', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1c([14*])nc2cc(C)ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(C)ccc21', '[16*]c1ccccc1', ['14', '16']]] |
CCCN(C)C(=O)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -5.702543600000001,
"LogP": 3.3228000000000018,
"Molecular Weight": 271.15799999999996,
"QED": 0.8981374159940168
} | C11H15BrN2O | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2 | {
"ESOL (logS)": -9.977355000000003,
"LogP": 5.210800000000004,
"Molecular Weight": 474.6050000000002,
"QED": 0.49192242798962327
} | C28H34N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2', ['3', '16']], ['[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']]] |
O=C(Nc1cccc(Cl)c1SC(F)F)C1CCOCC1 | {
"ESOL (logS)": -7.063485200000002,
"LogP": 4.019800000000003,
"Molecular Weight": 321.7760000000001,
"QED": 0.8512028462795493
} | C13H14ClF2NO2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', '[11*]SC(F)F', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[11*]SC(F)F', '[16*]c1cccc(Cl)c1[16*]', ['11', '16']]] |
C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)Cc4ccc(Br)cc4)[C@@H]3C[C@H]12 | {
"ESOL (logS)": -9.843549800000002,
"LogP": 4.847400000000005,
"Molecular Weight": 447.369,
"QED": 0.4624286093729757
} | C23H27BrO4 | ['[15*]C1[C@@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]12C', '[4*]C(C)CC[8*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC[8*]', ['3', '4']], ['[4*]C(C)CC[8*]', '[15*]C1[C@@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]12C', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(C)(C)C(=O)COC(=O)c1cccc(NC(N)=O)c1 | {
"ESOL (logS)": -5.3575056,
"LogP": 1.9491999999999998,
"Molecular Weight": 278.308,
"QED": 0.8221428163695349
} | C14H18N2O4 | ['[4*]CC(=O)C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1n[nH]c(C)c1NC(=O)Cc1ccc(O)cc1Cl | {
"ESOL (logS)": -5.0153536,
"LogP": 2.5667400000000002,
"Molecular Weight": 279.727,
"QED": 0.8078919175598468
} | C13H14ClN3O2 | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1Cl', ['8', '16']]] |
Cc1nn(C(C)C)c(C)c1NC(=O)c1cc2occc2n1C | {
"ESOL (logS)": -5.679483600000001,
"LogP": 3.4178400000000018,
"Molecular Weight": 300.362,
"QED": 0.8057324283950942
} | C16H20N4O2 | ['[9*]n1nc(C)c([16*])c1C', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2occc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2occc2n1C', ['6', '14']], ['[8*]C(C)C', '[9*]n1nc(C)c([16*])c1C', ['8', '9']]] |
CC(C)(C)CC(C)(C)NC(=O)C1CC(=O)N(C2CCCC2)C1 | {
"ESOL (logS)": -6.472844200000003,
"LogP": 3.108500000000002,
"Molecular Weight": 308.4660000000001,
"QED": 0.8672892030350101
} | C18H32N2O2 | ['[4*]C(C)(C)CC(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', ['10', '15']]] |
Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1 | {
"ESOL (logS)": -8.867212800000003,
"LogP": 5.181760000000004,
"Molecular Weight": 385.9200000000001,
"QED": 0.6151711180085453
} | C20H20ClN3OS | ['[16*]c1cc(C)cc(C)c1', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cc(C)cc(C)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
COc1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1 | {
"ESOL (logS)": -7.283448600000001,
"LogP": 2.3806000000000003,
"Molecular Weight": 404.4630000000001,
"QED": 0.7180036314888899
} | C20H21FN2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
Cc1cc(CN2CCCCC2)cc(C)c1NC(=O)CC(C)(C)C | {
"ESOL (logS)": -7.502577000000004,
"LogP": 4.664040000000004,
"Molecular Weight": 316.48900000000015,
"QED": 0.8756151661917215
} | C20H32N2O | ['[16*]c1cc(C)c([16*])c(C)c1', '[4*]C[8*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']]] |
CCc1nc(CNc2cccc(OCc3cccnc3)c2)cs1 | {
"ESOL (logS)": -9.345417400000002,
"LogP": 4.291600000000003,
"Molecular Weight": 325.437,
"QED": 0.7036866003088166
} | C18H19N3OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8',... |
CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NC | {
"ESOL (logS)": -6.445088999999999,
"LogP": 1.3849999999999998,
"Molecular Weight": 272.34499999999997,
"QED": 0.7154593571673411
} | C13H24N2O4 | ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]NC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']]] |
CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 | {
"ESOL (logS)": -6.960943200000002,
"LogP": 2.4987000000000004,
"Molecular Weight": 372.3810000000002,
"QED": 0.6379192540377394
} | C18H20N4O5 | ['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1'] | [['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']]] |
CCNCCCNCCCNCCCNC(C)CC | {
"ESOL (logS)": -12.941487200000001,
"LogP": 1.3335000000000012,
"Molecular Weight": 272.481,
"QED": 0.3398207022475096
} | C15H36N4 | ['[4*]CC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C(C)CC'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['... |
C[C@@H](NC(=O)NCC(=O)N1CCc2ccccc21)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.452200200000003,
"LogP": 3.9429000000000025,
"Molecular Weight": 392.28600000000006,
"QED": 0.8281294536312394
} | C19H19Cl2N3O2 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCN(C(=O)CN1C(=O)CSc2ccccc21)c1ccccc1 | {
"ESOL (logS)": -6.628202200000002,
"LogP": 3.1784000000000017,
"Molecular Weight": 326.42100000000005,
"QED": 0.8662960980695626
} | C18H18N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CN1C(=O)CSc2ccccc21', '[16*]c1ccccc1'] | [['[1*]C(=O)CN1C(=O)CSc2ccccc21', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc(CNC(=O)N(Cc2ccccc2F)C2CC2)cn1 | {
"ESOL (logS)": -7.429022800000002,
"LogP": 3.4033200000000026,
"Molecular Weight": 313.3760000000001,
"QED": 0.9192555156624439
} | C18H20FN3O | ['[16*]c1ccc(C)nc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']... |
CC1(C(N)=O)CN(C(=O)Cc2ccsc2)CCO1 | {
"ESOL (logS)": -3.6415375999999995,
"LogP": 0.39339999999999997,
"Molecular Weight": 268.33799999999997,
"QED": 0.8617866281994903
} | C12H16N2O3S | ['[5*]N1CCOC([13*])(C)C1', '[6*]C(N)=O', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])(C)C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])(C)C1', ['6', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1 | {
"ESOL (logS)": -7.171019400000002,
"LogP": 4.177620000000004,
"Molecular Weight": 344.374,
"QED": 0.552837781388626
} | C20H16N4O2 | ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', '[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[14*]c1ccc([16*])c([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])c([14*])n1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCOCC1CC2OCCN(C(=O)NCc3cccnc3)C2C1 | {
"ESOL (logS)": -6.328784000000001,
"LogP": 1.8070999999999997,
"Molecular Weight": 319.40500000000003,
"QED": 0.8988347715884397
} | C17H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCOC2CC([15*])CC21', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N1CCOC2CC([15*])CC21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC2CC([15*])CC21', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]... |
O=C(NCc1ccncc1)c1cc2ccc(Cl)cc2[nH]1 | {
"ESOL (logS)": -5.5497198,
"LogP": 3.146300000000001,
"Molecular Weight": 285.734,
"QED": 0.7765353592786793
} | C15H12ClN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[14*]c1cc2ccc(Cl)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(Cl)cc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O[C@H](CN[C@@H]1CCOc2cc3c(cc21)OCO3)c1c(F)cccc1F | {
"ESOL (logS)": -6.2932536,
"LogP": 2.840300000000001,
"Molecular Weight": 349.33299999999997,
"QED": 0.8889142566455884
} | C18H17F2NO4 | ['[4*]C[C@H]([8*])O', '[5*]N[C@@H]1CCOc2cc3c(cc21)OCO3', '[16*]c1c(F)cccc1F'] | [['[4*]C[C@H]([8*])O', '[5*]N[C@@H]1CCOc2cc3c(cc21)OCO3', ['4', '5']], ['[4*]C[C@H]([8*])O', '[16*]c1c(F)cccc1F', ['8', '16']]] |
c1ccc2nc3c(nc2c1)c1ccccc1n3CCOCCN1CCOCC1 | {
"ESOL (logS)": -8.162547000000002,
"LogP": 3.086500000000001,
"Molecular Weight": 376.46000000000026,
"QED": 0.4842089257004031
} | C22H24N4O2 | ['[9*]n1c2ccccc2c2nc3ccccc3nc21', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2ccccc2c2nc3ccccc3nc21', ['8', '9']]] |
C=C[C@@H]1CO[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1 | {
"ESOL (logS)": -5.791616800000002,
"LogP": 4.048700000000003,
"Molecular Weight": 352.40900000000016,
"QED": 0.7653028226852779
} | C21H21FN2O2 | ['[9*]n1ncc2c1C=C1CC[C@@]3(OC[C@@H](C=C)O3)[C@@]1(C)C2', '[16*]c1ccc(F)cc1'] | [['[9*]n1ncc2c1C=C1CC[C@@]3(OC[C@@H](C=C)O3)[C@@]1(C)C2', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CC(C)(N)CNC(=O)OC[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -6.989277800000003,
"LogP": 3.467200000000002,
"Molecular Weight": 408.5390000000002,
"QED": 0.6922719046447169
} | C22H36N2O5 | ['[4*]CC(C)(C)N', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)(C)N', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3', ['8', '15']]] |
Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -7.510143800000003,
"LogP": 3.9701200000000023,
"Molecular Weight": 409.5110000000003,
"QED": 0.7071042947940195
} | C22H23N3O3S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']]] |
COc1ccc2ccccc2c1[C@@H](O)CC[NH3+] | {
"ESOL (logS)": -4.929972599999999,
"LogP": 1.5137999999999996,
"Molecular Weight": 232.30299999999997,
"QED": 0.839236048607108
} | C14H18NO2+ | ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', '[8*][C@@H](O)CC[NH3+]'] | [['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[8*][C@@H](O)CC[NH3+]', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']]] |
O/N=C(/c1cccnc1Oc1ccc2oc3ccccc3c2c1)N1CCCCCC1 | {
"ESOL (logS)": -7.797702200000004,
"LogP": 5.785100000000004,
"Molecular Weight": 401.4660000000003,
"QED": 0.20372842474061512
} | C24H23N3O3 | ['[14*]c1ncccc1/C(=N/O)N1CCCCCC1', '[3*]O[3*]', '[16*]c1ccc2oc3ccccc3c2c1'] | [['[3*]O[3*]', '[14*]c1ncccc1/C(=N/O)N1CCCCCC1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2oc3ccccc3c2c1', ['3', '16']]] |
Cc1cccc(NC(=O)C(C)Sc2nncn2C2CC2)c1C | {
"ESOL (logS)": -7.215824200000003,
"LogP": 3.349140000000002,
"Molecular Weight": 316.4300000000002,
"QED": 0.8594457267636044
} | C16H20N4OS | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
COc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -8.0549376,
"LogP": 1.3202000000000003,
"Molecular Weight": 440.51800000000026,
"QED": 0.6366851455137267
} | C20H28N2O7S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[... |
Nc1nc(C2CCCO2)ncc1C(=O)n1cnc2ccccc21 | {
"ESOL (logS)": -3.9373948,
"LogP": 1.9485,
"Molecular Weight": 309.329,
"QED": 0.7769600229456624
} | C16H15N5O2 | ['[14*]c1ncc([16*])c(N)n1', '[13*]C1CCCO1', '[6*]C(=O)n1cnc2ccccc21'] | [['[6*]C(=O)n1cnc2ccccc21', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[13*]C1CCCO1', '[14*]c1ncc([16*])c(N)n1', ['13', '14']]] |
CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc1 | {
"ESOL (logS)": -9.400411000000002,
"LogP": 1.8472,
"Molecular Weight": 484.6250000000003,
"QED": 0.5684011134415288
} | C19H24N4O5S3 | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[11*]S[11*]', '[12*]S(=O)(=O)c1ccc([14*... |
O=C(NCc1cccc(F)c1)c1nnc2ccccc2n1 | {
"ESOL (logS)": -4.7992805999999995,
"LogP": 2.0938999999999997,
"Molecular Weight": 282.278,
"QED": 0.798424474258563
} | C15H11FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1nnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 | {
"ESOL (logS)": -4.650829600000002,
"LogP": 3.594800000000002,
"Molecular Weight": 333.8880000000001,
"QED": 0.790318687178088
} | C17H20ClN3S | ['CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1'] | [] |
Cc1cc(C)c2nc(C)cc(C(=O)NCc3n[nH]c(N)n3)c2c1 | {
"ESOL (logS)": -4.5841650000000005,
"LogP": 1.79036,
"Molecular Weight": 310.36100000000005,
"QED": 0.6829573019368143
} | C16H18N6O | ['[16*]c1cc(C)nc2c(C)cc(C)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c(N)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c(C)cc(C)cc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1n[nH]c(N)n1', ['8', '14']]] |
COc1cc(C(=O)N2C(C)CCCC2C)sc1S(N)(=O)=O | {
"ESOL (logS)": -4.8637074,
"LogP": 1.8072000000000001,
"Molecular Weight": 332.447,
"QED": 0.913793574039477
} | C13H20N2O4S2 | ['[3*]OC', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', '[1*]C([6*])=O', '[5*]N1C(C)CCCC1C'] | [['[1*]C([6*])=O', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', ['6', '14']]] |
CS(=O)(=O)NCC(=O)NCCOc1cccc(Cl)c1 | {
"ESOL (logS)": -6.7680262,
"LogP": 0.3842000000000001,
"Molecular Weight": 306.7710000000001,
"QED": 0.7135338414910142
} | C11H15ClN2O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
O=C(NCC1Cc2ccccc2O1)NC1CCc2c(F)cccc21 | {
"ESOL (logS)": -5.782517200000001,
"LogP": 3.1159000000000017,
"Molecular Weight": 326.37100000000004,
"QED": 0.9104099255187145
} | C19H19FN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1', '[5*]NC1CCc2c(F)cccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2c(F)cccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']]] |
Cc1ccc(N2C(=O)CSC2c2ccccn2)cc1Cl | {
"ESOL (logS)": -5.419645000000002,
"LogP": 3.822020000000003,
"Molecular Weight": 304.802,
"QED": 0.8453593335587474
} | C15H13ClN2OS | ['[16*]c1ccc(C)c(Cl)c1', '[10*]N1C(=O)CSC1[13*]', '[14*]c1ccccn1'] | [['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccc(C)c(Cl)c1', ['10', '16']], ['[10*]N1C(=O)CSC1[13*]', '[14*]c1ccccn1', ['13', '14']]] |
CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4CCC4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | {
"ESOL (logS)": -10.809785000000003,
"LogP": 2.324600000000003,
"Molecular Weight": 769.8850000000002,
"QED": 0.1460820738076337
} | C41H55NO13 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@@]2(O)[C@@H]([15*])[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13[15*]', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C[C@@]2(O)[C@@H]([15*])[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13[15*]', ['3'... |
Cc1cc(C(=O)Nc2ccc(OC(F)F)cc2)c2c(=O)[nH]n(C)c2n1 | {
"ESOL (logS)": -6.0244594,
"LogP": 2.4237199999999994,
"Molecular Weight": 348.3090000000001,
"QED": 0.7577784798430952
} | C16H14F2N4O3 | ['[16*]c1cc(C)nc2c1c(=O)[nH]n2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1c(=O)[nH]n2C', ['6', '16']]] |
COc1ccc(-n2ncc3c2CCCN(C(=O)C2CC2)C3)cc1 | {
"ESOL (logS)": -5.3429780000000004,
"LogP": 2.5657000000000005,
"Molecular Weight": 311.38500000000005,
"QED": 0.8750624307732867
} | C18H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCCc2c(cnn2[9*])C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCc2c(cnn2[9*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[5*]N1CCCc2c(cnn2[9*])C1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C#N)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -5.3520132,
"LogP": 1.5399800000000001,
"Molecular Weight": 308.35900000000004,
"QED": 0.7873173273405153
} | C14H16N2O4S | ['[4*]C(C)C#N', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C#N', ['3', '4']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccc(-n2c(C)c(C(=O)OC)c3cc(O)ccc32)cc1 | {
"ESOL (logS)": -6.8340434000000005,
"LogP": 3.8298200000000024,
"Molecular Weight": 325.364,
"QED": 0.7406578001181798
} | C19H19NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1c(C)c([16*])c2cc(O)ccc21', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)c([16*])c2cc(O)ccc21', ['6', '16']], ['[9*]n1c(C)c([16*])c2cc(O)ccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCN1CCc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@H]1C | {
"ESOL (logS)": -6.627453800000002,
"LogP": 4.317200000000003,
"Molecular Weight": 372.51900000000006,
"QED": 0.7438917345795646
} | C18H20N4OS2 | ['[4*]CC', '[5*]N1CCc2c(sc([14*])c2[16*])[C@H]1C', '[5*]N[5*]', '[1*]C(C)=O', '[14*]c1nc2cnccc2s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCc2c(sc([14*])c2[16*])[C@H]1C', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])[C@H]1C', ['5', '14']], ['[14*]c1nc2cnccc2s1', '[5*]N1CCc2c(sc([14*])c2[16*])[C@H]1C', ['14', '16']]] |
CSc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccccn2)c1 | {
"ESOL (logS)": -9.611202800000001,
"LogP": 4.125100000000003,
"Molecular Weight": 374.579,
"QED": 0.5794221357724497
} | C19H26N4S2 | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]NC(=S)N([5*])[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[4*]CC[4*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C([8*])C', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[5*]NC(=S)N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CN1Cc2cc(-c3ccc(-c4ccc(C(N)=O)cc4)s3)ccc2C1=O | {
"ESOL (logS)": -6.329205400000001,
"LogP": 3.766600000000002,
"Molecular Weight": 348.427,
"QED": 0.7830351509751626
} | C20H16N2O2S | ['[16*]c1ccc2c(c1)CN(C)C2=O', '[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc2c(c1)CN(C)C2=O', ['14', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)CC1CCCCCN1C(=O)c1cn2cccnc2n1 | {
"ESOL (logS)": -5.6494432,
"LogP": 3.1602000000000015,
"Molecular Weight": 300.406,
"QED": 0.8745999824762278
} | C17H24N4O | ['[8*]CC(C)C', '[5*]N1CCCCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[8*]CC(C)C', '[5*]N1CCCCCC1[13*]', ['8', '13']]] |
CCCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC | {
"ESOL (logS)": -28.683695200000006,
"LogP": 6.757200000000006,
"Molecular Weight": 578.8160000000001,
"QED": 0.05986090745457118
} | C30H63N2O6P | ['[1*]C(=O)CCCCCCCCCCCCCCCCCCC', '[5*]N[5*]', '[4*]CC([4*])C[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CCCCCCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]',... |
COc1ccc(NC(=O)NCCC(=O)Nc2ccc(F)cc2C)cc1 | {
"ESOL (logS)": -8.0999214,
"LogP": 3.293020000000001,
"Molecular Weight": 345.374,
"QED": 0.7515034747525954
} | C18H20FN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5... |
O=C(NCc1ccccc1CO)NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -5.921060400000001,
"LogP": 1.2313999999999996,
"Molecular Weight": 333.43200000000013,
"QED": 0.7577252327723708
} | C18H27N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CO', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCN(CCCl)C1CCc2cc(O)c(O)cc2C1 | {
"ESOL (logS)": -6.800270800000002,
"LogP": 2.9059000000000026,
"Molecular Weight": 283.79900000000004,
"QED": 0.6450141544386098
} | C15H22ClNO2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCCl', '[15*]C1CCc2cc(O)c(O)cc2C1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCc2cc(O)c(O)cc2C1', ['5', '15']]] |
COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccccc3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 | {
"ESOL (logS)": -16.553314600000004,
"LogP": 8.448200000000003,
"Molecular Weight": 620.1530000000002,
"QED": 0.04485733145699238
} | C36H34ClN5O3 | ['[3*]OC', '[1*]C(=O)C(=[7*])C', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=Nc1ccccc1)N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C(=O)C(=[7*])C', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]NC(=Nc1ccccc1)N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC(=Nc1ccccc1)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5... |
NC(=O)c1cnc(CCOc2cccc(Cl)c2)nc1N | {
"ESOL (logS)": -5.795439200000001,
"LogP": 1.4325999999999999,
"Molecular Weight": 292.72600000000006,
"QED": 0.8672932209251366
} | C13H13ClN4O2 | ['[6*]C(N)=O', '[14*]c1ncc([16*])c(N)n1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
Cc1noc(C2CC3CCN(C(=O)N(C)C)CC3O2)n1 | {
"ESOL (logS)": -2.7512912,
"LogP": 1.21152,
"Molecular Weight": 280.328,
"QED": 0.772940706090335
} | C13H20N4O3 | ['[14*]c1nc(C)no1', '[5*]N1CCC2CC([13*])OC2C1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCC2CC([13*])OC2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCC2CC([13*])OC2C1', '[14*]c1nc(C)no1', ['13', '14']]] |
CC(=O)c1ccccc1OCCc1scnc1C | {
"ESOL (logS)": -6.959985800000001,
"LogP": 3.2756200000000018,
"Molecular Weight": 261.34599999999995,
"QED": 0.7753347681714011
} | C14H15NO2S | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1scnc1C'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1scnc1C', ['8', '14']]] |
Cc1cccc(/C=C/S(=O)(=O)F)c1 | {
"ESOL (logS)": -3.8564134,
"LogP": 2.2650200000000007,
"Molecular Weight": 200.23399999999998,
"QED": 0.6860946800239434
} | C9H9FO2S | ['Cc1cccc(/C=C/S(=O)(=O)F)c1'] | [] |
Fc1ccccc1CN1CCN(c2ccc3nnnn3n2)CC1 | {
"ESOL (logS)": -4.158486,
"LogP": 0.9805999999999997,
"Molecular Weight": 313.3400000000001,
"QED": 0.7182073547431779
} | C15H16FN7 | ['[16*]c1ccccc1F', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccc2nnnn2n1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=S(=O)(c1cccs1)N1CCC(Oc2cccnn2)CC1 | {
"ESOL (logS)": -5.536799,
"LogP": 1.7702000000000002,
"Molecular Weight": 325.415,
"QED": 0.8564607910420331
} | C13H15N3O3S2 | ['[12*]S(=O)(=O)c1cccs1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cccnn1'] | [['[3*]O[3*]', '[14*]c1cccnn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']]] |
CS(=O)(=O)N1CCCC12CCCN(C(=O)c1ccncc1F)C2 | {
"ESOL (logS)": -3.9607965999999997,
"LogP": 1.2508999999999997,
"Molecular Weight": 341.408,
"QED": 0.8116930362155184
} | C15H20FN3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC2(CCCN2[5*])C1', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCCN2[5*])C1', ['1', '5']], ['[5*]N1CCCC2(CCCN2[5*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']]] |
Cc1ccc(CN2CC(C(=O)Nc3ncccc3C)CC2=O)cc1 | {
"ESOL (logS)": -6.233008400000001,
"LogP": 2.685640000000001,
"Molecular Weight": 323.39600000000013,
"QED": 0.9407737163446173
} | C19H21N3O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COC(=O)c1sccc1S(=O)(=O)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -4.483842800000001,
"LogP": 1.3326000000000002,
"Molecular Weight": 319.4040000000001,
"QED": 0.7860320227025671
} | C12H17NO5S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)CC1 | {
"ESOL (logS)": -7.847208600000003,
"LogP": 3.9178000000000024,
"Molecular Weight": 360.4830000000002,
"QED": 0.27349266887859514
} | C18H24N4O2S | ['[15*][C@H]1CC=C(C)CC1', '[4*]C([8*])(C)C', '[5*]NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1'] | [['[4*]C([8*])(C)C', '[5*]NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1', ['4', '5']], ['[4*]C([8*])(C)C', '[15*][C@H]1CC=C(C)CC1', ['8', '15']]] |
NC(=O)CC1CCN(C(=O)COc2ccc(F)cc2Cl)CC1 | {
"ESOL (logS)": -6.556677200000001,
"LogP": 1.9718999999999998,
"Molecular Weight": 328.7710000000001,
"QED": 0.8978197516107551
} | C15H18ClFN2O3 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C1CN(C(=O)c2cccnc2Sc2ccc(Cl)cc2)CCN1 | {
"ESOL (logS)": -5.4351934,
"LogP": 2.4581999999999997,
"Molecular Weight": 347.8270000000001,
"QED": 0.9260607004110876
} | C16H14ClN3O2S | ['[5*]N1CCNC(=O)C1', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc3nc(-c4cccc(C)c4)nn23)cc1 | {
"ESOL (logS)": -9.295243600000003,
"LogP": 3.2456200000000015,
"Molecular Weight": 455.5650000000001,
"QED": 0.4450452648741827
} | C21H21N5O3S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2scc([14*])n2n1', '[16*]c1cccc(C)c1'] | [['[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*]', '[14*]c1nc2scc([14*])n2n1', ['8', '14']], ['[14*]c1nc2scc([14*])n2n1', '[16*]c1cccc(C)c1', ['14', '1... |
CN(CC1CC1)c1cnn(-c2ccccc2)c(=O)c1Cl | {
"ESOL (logS)": -6.053772200000001,
"LogP": 2.732100000000001,
"Molecular Weight": 289.766,
"QED": 0.8685135071937145
} | C15H16ClN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[9*]n1ncc([16*])c(Cl)c1=O', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1ncc([16*])c(Cl)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
O=c1[nH]nc(Cc2c[nH]c3ccccc23)n1CCc1ccccc1F | {
"ESOL (logS)": -7.201433000000001,
"LogP": 3.0253000000000014,
"Molecular Weight": 336.37,
"QED": 0.5882017267606113
} | C19H17FN4O | ['[9*]n1c([14*])n[nH]c1=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CC[8*]', '[16*]c1ccccc1F'] | [['[8*]CC[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(OC)nccc21 | {
"ESOL (logS)": -7.731179800000001,
"LogP": 3.7440000000000015,
"Molecular Weight": 359.42900000000014,
"QED": 0.5895908566448633
} | C22H21N3O2 | ['[8*]CC', '[9*]n1c([14*])nc2c([14*])nccc21', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[9*]n1c([14*])nc2c([14*])nccc21', ['3', '14']], ['[8*]CC', '[9*]n1c([14*])nc2c([14*])nccc21', ['8', '9']], ['[8*]C([8*])([8*])O', '[9*]n1c([14*])nc2c([14*])nccc21', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc([N+](=O)[O-])cnc1Oc1cccc(Cl)c1C#N | {
"ESOL (logS)": -5.8038316000000005,
"LogP": 3.6156000000000015,
"Molecular Weight": 289.67800000000005,
"QED": 0.6357045936567514
} | C13H8ClN3O3 | ['[14*]c1ncc([N+](=O)[O-])cc1C', '[3*]O[3*]', '[16*]c1cccc(Cl)c1C#N'] | [['[3*]O[3*]', '[14*]c1ncc([N+](=O)[O-])cc1C', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1C#N', ['3', '16']]] |
COC(=O)CCc1nccc2cc(OC)c(OC)c(OC)c12 | {
"ESOL (logS)": -7.267752,
"LogP": 2.3662,
"Molecular Weight": 305.3300000000001,
"QED": 0.7633092844806729
} | C16H19NO5 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[14*]c1nccc2cc([16*])c([16*])c([16*])c12', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[14*]c1nccc2cc([16*])c([16*])c([16*])c12', ['3', '16']], ['[3*]OC', '[14*]c1nccc2cc([16*])c([16*])c([16*])c12', ['3', '16']], ['[3*]OC', '[14*]c1nccc2cc([16*])c([16*])c([16*])c12', ['3', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nccc2cc([16*])c([16*])c([16*])c12', ['8',... |
CC#CCOc1ccc(S(=O)(=O)C2CCC(S)C2)cc1 | {
"ESOL (logS)": -6.104107000000001,
"LogP": 2.713300000000001,
"Molecular Weight": 310.44,
"QED": 0.6867330152413806
} | C15H18O3S2 | ['[4*]CC#CC', '[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)C2CCC(S)C2)cc1'] | [['[3*]O[3*]', '[4*]CC#CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)C2CCC(S)C2)cc1', ['3', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3/C(=C(/C)C(C)C)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -8.997825000000006,
"LogP": 4.805300000000004,
"Molecular Weight": 466.5300000000003,
"QED": 0.5860093255832846
} | C27H30O7 | ['[3*]OC', '[7*]=C1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@@H]2C(=O)OC[C@H]12)OCO3', '[7*]=C(C)C(C)C', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=C1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@@H]2C(=O)OC[C@H]12)OCO3', ['3', '16']], ['[3*]OC', '[7*]=C1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@@H]2C(=O)OC[C@H]12)OCO3', ['3', '16']], ['[3*]OC', '[7*]=C1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@@H]2C(=O)OC[C@H]12)OCO3', ['3', ... |
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