smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(CNC(=O)Nc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -5.4496512,
"LogP": 3.1884000000000006,
"Molecular Weight": 265.31600000000003,
"QED": 0.8946872798201012
} | C16H15N3O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)n[nH]c1=O | {
"ESOL (logS)": -5.5688433999999996,
"LogP": 1.8579999999999997,
"Molecular Weight": 332.307,
"QED": 0.8377471372756075
} | C12H11F3N4O2S | ['[14*]c1n[nH]c(=O)n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(=O)n1C', ['11', '14']]] |
O=c1c2c(COCc3ccccc3)n(Cc3cnccn3)c(=O)cc2[nH]n1-c1ccccc1Cl | {
"ESOL (logS)": -9.754374000000002,
"LogP": 3.689000000000002,
"Molecular Weight": 473.9200000000002,
"QED": 0.38877038681707576
} | C25H20ClN5O3 | ['[9*]n1[nH]c2cc(=O)n([9*])c([14*])c2c1=O', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1cnccn1', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]C[8*]', '[9*]n1[nH]c2cc(=O)n([9*])c([14*])c2c1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1[nH]c2cc(=O)n([9*])c([14*])c2c1=O', ['8', '14']], ['[8*]C[8*]', '[14*]c1cnccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1... |
CC1Cc2c(sc3nc(C(C)C)n(N)c(=O)c23)CO1 | {
"ESOL (logS)": -2.956595,
"LogP": 1.7563999999999997,
"Molecular Weight": 279.365,
"QED": 0.8074612672607698
} | C13H17N3O2S | ['[14*]c1nc2sc3c(c2c(=O)n1N)CC(C)OC3', '[8*]C(C)C'] | [['[8*]C(C)C', '[14*]c1nc2sc3c(c2c(=O)n1N)CC(C)OC3', ['8', '14']]] |
CC(C)c1ccc(Nc2ncc3c(n2)CCN(C(=O)Nc2ccc(F)c(Cl)c2)C3)cc1 | {
"ESOL (logS)": -8.739085400000002,
"LogP": 5.726300000000004,
"Molecular Weight": 439.922,
"QED": 0.5445288329009382
} | C23H23ClFN5O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc2C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N1CCc2nc([14*])ncc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc2C1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)o2)c(C)c1 | {
"ESOL (logS)": -6.098087400000001,
"LogP": 1.5163399999999998,
"Molecular Weight": 322.3860000000001,
"QED": 0.8707445287314721
} | C15H18N2O4S | ['[16*]c1ccc(C)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(S(N)(=O)=O)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(S(N)(=O)=O)o1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
O=C(CNC(=O)c1ccccc1)NC1CCN(Cc2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -7.8056966,
"LogP": 2.4605000000000006,
"Molecular Weight": 371.86800000000005,
"QED": 0.8195791722363327
} | C20H22ClN3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['... |
Cc1cc(C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c(C)[nH]1 | {
"ESOL (logS)": -5.935348800000001,
"LogP": 1.05424,
"Molecular Weight": 332.4480000000001,
"QED": 0.8191737350144029
} | C18H28N4O2 | ['[16*]c1cc(C)[nH]c1C', '[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']]] |
COC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1 | {
"ESOL (logS)": -7.1820379999999995,
"LogP": 2.2298999999999998,
"Molecular Weight": 305.35499999999996,
"QED": 0.8312675799516035
} | C15H15NO4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14'... |
Cc1cccc2nc(C(=O)N(C)C(C)C(C)(C)C)cn12 | {
"ESOL (logS)": -4.801027600000001,
"LogP": 3.149320000000002,
"Molecular Weight": 273.38,
"QED": 0.84264815594701
} | C16H23N3O | ['[14*]c1cn2c(C)cccc2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C(C)(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2c(C)cccc2n1', ['6', '14']]] |
O=CN(O)CCCCCCCC(=O)Nc1ccccc1 | {
"ESOL (logS)": -10.408161400000001,
"LogP": 2.813300000000001,
"Molecular Weight": 278.352,
"QED": 0.2991102537875018
} | C15H22N2O3 | ['[1*]C(=O)CCCCCCCN(O)C=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCCN(O)C=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C | {
"ESOL (logS)": -6.221823200000003,
"LogP": 5.097400000000004,
"Molecular Weight": 336.5260000000001,
"QED": 0.7751479986848777
} | C17H24N2OS2 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(C)(C)C', '[14*]c1nnc(S)s1', '[8*]C(C)(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[14*]c1nnc(S)s1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']]] |
COc1ccc(F)cc1NC(=O)c1cnc2ccc(C)cn2c1=O | {
"ESOL (logS)": -5.207192600000001,
"LogP": 2.40292,
"Molecular Weight": 327.3150000000001,
"QED": 0.8016292619489205
} | C17H14FN3O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O', ['6', '16']]] |
NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccccc1 | {
"ESOL (logS)": -5.2910664,
"LogP": 1.6330999999999998,
"Molecular Weight": 310.357,
"QED": 0.4549346296967554
} | C17H18N4O2 | ['[8*]CCC(=O)NN', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccccc1'] | [['[8*]CCC(=O)NN', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(N2CCNCC2)c1 | {
"ESOL (logS)": -6.859118400000002,
"LogP": 3.6457000000000024,
"Molecular Weight": 326.8270000000001,
"QED": 0.6873718911721024
} | C19H19ClN2O | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', '[16*]c1cccc([16*])c1', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
Oc1ccc2c(c1)CCO2 | {
"ESOL (logS)": -1.322203,
"LogP": 1.3271,
"Molecular Weight": 136.15,
"QED": 0.5825799490438036
} | C8H8O2 | ['Oc1ccc2c(c1)CCO2'] | [] |
O=C(Nc1nonc1NC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -7.998038200000001,
"LogP": 4.6118000000000015,
"Molecular Weight": 444.29100000000005,
"QED": 0.5731559043802374
} | C18H10F6N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nonc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1... |
Cc1cc(CNC(=O)NCC(C)(C)c2ccncc2)c(C)o1 | {
"ESOL (logS)": -7.011735200000001,
"LogP": 3.0684400000000016,
"Molecular Weight": 301.39000000000004,
"QED": 0.8915784063484676
} | C17H23N3O2 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[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*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
CCN1C(NCCCCO)=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C | {
"ESOL (logS)": -9.101001000000002,
"LogP": 3.2471000000000014,
"Molecular Weight": 413.44000000000017,
"QED": 0.5303578829691151
} | C20H26F3N3O3 | ['[4*]CC', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*]', '[4*]CCCCO', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*]', '[3*]OC', ['1', '3']], ['[4*]CC', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*]', ['4', '5']], ['[4*]CCCCO', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*]', ['4', '5']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*... |
COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc(OC)c(OC)c4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 | {
"ESOL (logS)": -12.769893600000007,
"LogP": 6.520000000000007,
"Molecular Weight": 542.6280000000003,
"QED": 0.2370254604673069
} | C33H34O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[7*]=Cc1cc2c(c3c1OC(C)(C)C=C3)OC[C@@H]([15*])C2', '[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[7*]=Cc1cc2c(c3c1OC(C)(C)C=C... |
CCN(C(=O)Nc1ccc([S@](C)=O)c(F)c1)[C@@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -5.727697600000001,
"LogP": 1.604,
"Molecular Weight": 362.44800000000015,
"QED": 0.8818661411235724
} | C14H19FN2O4S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([S@](C)=O)c(F)c1', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([S@](C)=O)c(F)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']]] |
CCCNC(=O)CS(=O)(=O)c1cccc(C)c1 | {
"ESOL (logS)": -5.6749013999999995,
"LogP": 1.2949199999999998,
"Molecular Weight": 255.339,
"QED": 0.8621228790978583
} | C12H17NO3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1cccc(C)c1'] | [['[1*]C(=O)CS(=O)(=O)c1cccc(C)c1', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']]] |
COC(=O)CSc1nc2ccsc2c(=O)n1C | {
"ESOL (logS)": -4.06794,
"LogP": 1.2600999999999998,
"Molecular Weight": 270.33500000000004,
"QED": 0.47718624756331957
} | C10H10N2O3S2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccsc2c(=O)n1C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccsc2c(=O)n1C', ['11', '14']]] |
COc1ccc(-c2oc3ccc(C)cc3c(=O)c2OCC(=O)O)cc1 | {
"ESOL (logS)": -7.2955168000000015,
"LogP": 3.240420000000001,
"Molecular Weight": 340.3310000000001,
"QED": 0.7672283411152477
} | C19H16O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1oc2ccc(C)cc2c(=O)c1[16*]', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2ccc(C)cc2c(=O)c1[16*]', ['3', '16']], ['[14*]c1oc2ccc(C)cc2c(=O)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C=CCN1C(=O)CC(C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1 | {
"ESOL (logS)": -7.479437000000001,
"LogP": 2.1169000000000002,
"Molecular Weight": 375.45000000000016,
"QED": 0.6077399972233969
} | C18H21N3O4S | ['[8*]CC=C', '[10*]N1C(=O)CC([13*])S/C1=N\\c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC([13*])S/C1=N\\c1ccc([16*])cc1', ['6', '13']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC([13*])S/C1=N\\c1ccc([16*])cc1', ['6', '16']], ['[8*]CC=C', '[10*]N1C(=O)CC([13*])S/... |
Cc1ccccc1-c1nnc(SCC(=O)NC2CC2)o1 | {
"ESOL (logS)": -6.4599356000000006,
"LogP": 2.4157200000000003,
"Molecular Weight": 289.36000000000007,
"QED": 0.8561145504783878
} | C14H15N3O2S | ['[16*]c1ccccc1C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1C', ['14', '16']]] |
COc1ccc(C(C)(C)C)cc1NC(=O)c1cccnc1 | {
"ESOL (logS)": -5.852225800000001,
"LogP": 3.6400000000000023,
"Molecular Weight": 284.359,
"QED": 0.9358112003049445
} | C17H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(O)c1cc([N+](=O)[O-])c(Cl)s1 | {
"ESOL (logS)": -3.5420598,
"LogP": 2.0079000000000002,
"Molecular Weight": 207.594,
"QED": 0.5942052721087648
} | C5H2ClNO4S | ['[6*]C(=O)O', '[14*]c1cc([N+](=O)[O-])c(Cl)s1'] | [['[6*]C(=O)O', '[14*]c1cc([N+](=O)[O-])c(Cl)s1', ['6', '14']]] |
Cc1nc(C(NC(=O)COc2ccccc2)c2ccccc2F)no1 | {
"ESOL (logS)": -7.765404,
"LogP": 2.8017200000000013,
"Molecular Weight": 341.34200000000004,
"QED": 0.7458980473077866
} | C18H16FN3O3 | ['[14*]c1noc(C)n1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[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', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1nnn[nH]1 | {
"ESOL (logS)": -9.7046864,
"LogP": 2.885699999999999,
"Molecular Weight": 449.4670000000001,
"QED": 0.305188164280926
} | C23H23N5O5 | ['[3*]OC', '[1*]C(=O)C(=[7*])C(=[7*])C([1*])=O', '[7*]=C(C)c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[14*]c1nnn[nH]1'] | [['[1*]C(=O)C(=[7*])C(=[7*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(=[7*])C(=[7*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=C(C)c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C(C)c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnn[nH]1', ['5', '14']], ['[1*]C(=O)C(=[7*])C(=[7*... |
CN(C)CCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -6.752749400000002,
"LogP": 2.506260000000001,
"Molecular Weight": 327.38800000000015,
"QED": 0.6086118357548361
} | C17H21N5O2 | ['[5*]N(C)C', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1cc(C#N)c(C#N)cc1[N+](=O)[O-]'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cc(C#N)c(C#N)cc1[N+](=O)[O-]', ['5', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C(Nc1ccccc1)C1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1 | {
"ESOL (logS)": -9.424136200000003,
"LogP": 5.5114000000000045,
"Molecular Weight": 463.54100000000017,
"QED": 0.3718948692480183
} | C28H25N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n... |
COCCNC(=O)c1ccc(-n2ccnc2)c(-n2cccc2)c1 | {
"ESOL (logS)": -7.0929094,
"LogP": 2.0392,
"Molecular Weight": 310.357,
"QED": 0.7088014376268337
} | C17H18N4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1ccnc1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
COc1cc(-c2c(N)sc3ccccc3c2=O)cc(OC)c1OC | {
"ESOL (logS)": -6.695099800000002,
"LogP": 3.536500000000002,
"Molecular Weight": 343.40400000000017,
"QED": 0.784472607348262
} | C18H17NO4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[16*]c1c(N)sc2ccccc2c1=O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[16*]c1cc([16*])c([16*])c([16*])c1', '[16*]c1c(N)sc2ccccc2c1=O', ['16', '16']]] |
Cc1ccc(NC(=O)CCOc2ccccc2N)cc1 | {
"ESOL (logS)": -6.766495000000001,
"LogP": 2.984820000000001,
"Molecular Weight": 270.332,
"QED": 0.8208534359619861
} | C16H18N2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CN1CCN(c2ccc([N+](=O)[O-])c(C(=O)Nc3cccc4ccccc34)c2)CC1 | {
"ESOL (logS)": -7.188569600000002,
"LogP": 3.752100000000002,
"Molecular Weight": 390.4430000000001,
"QED": 0.542154986626285
} | C22H22N4O3 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['6', '16']]] |
Nc1cnc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1 | {
"ESOL (logS)": -6.508687600000002,
"LogP": 2.2778,
"Molecular Weight": 462.52800000000025,
"QED": 0.6242723102592351
} | C20H19FN4O4S2 | ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', '[16*]c1cccnc1S(=O)(=O)C1CCS(=O)(=O)CC1'] | [['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1cccnc1S(=O)(=O)C1CCS(=O)(=O)CC1', ['16', '16']]] |
O=C1C(Nc2ccc(I)cc2)=C(N2CCOCC2)C(=O)c2ccccc21 | {
"ESOL (logS)": -6.613123200000003,
"LogP": 3.326100000000002,
"Molecular Weight": 460.2710000000003,
"QED": 0.7129463959394772
} | C20H17IN2O3 | ['[5*]NC1=C(N2CCOCC2)C(=O)c2ccccc2C1=O', '[16*]c1ccc(I)cc1'] | [['[5*]NC1=C(N2CCOCC2)C(=O)c2ccccc2C1=O', '[16*]c1ccc(I)cc1', ['5', '16']]] |
CC(=O)Nc1cccc(C(=O)OCC(=O)N(C)Cc2ccccc2)c1 | {
"ESOL (logS)": -7.6104018,
"LogP": 2.460400000000001,
"Molecular Weight": 340.37899999999996,
"QED": 0.8197843582494944
} | C19H20N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6'... |
CCOC(=O)COn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21 | {
"ESOL (logS)": -7.8002034,
"LogP": 1.3107999999999995,
"Molecular Weight": 400.3870000000001,
"QED": 0.33464221043709447
} | C20H20N2O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]On1c(=O)c([14*])[n+]([O-])c2ccccc21', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]On1c(=O)c([14*])[n+]([O-])c2ccccc21', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]On1c(=O)c([14*])[n+]([O-])c2ccccc21', '[16*]... |
Cc1ccc(-n2nc3c4ccccc4n(C)cc-3c2=O)s1 | {
"ESOL (logS)": -4.0965950000000015,
"LogP": 3.198920000000001,
"Molecular Weight": 295.3670000000001,
"QED": 0.5408082767653529
} | C16H13N3OS | ['[14*]c1ccc(C)s1', '[9*]n1nc2c3ccccc3n(C)cc-2c1=O'] | [['[9*]n1nc2c3ccccc3n(C)cc-2c1=O', '[14*]c1ccc(C)s1', ['9', '14']]] |
O=C1c2ccccc2C(=O)c2cc3oc(SCc4ccc(F)cc4)nc3cc21 | {
"ESOL (logS)": -7.316121400000001,
"LogP": 5.034600000000003,
"Molecular Weight": 389.40700000000004,
"QED": 0.4049423904239924
} | C22H12FNO3S | ['[14*]c1nc2cc3c(cc2o1)C(=O)c1ccccc1C3=O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2cc3c(cc2o1)C(=O)c1ccccc1C3=O', ['11', '14']]] |
Cc1cccc(C(=O)NCCc2n[nH]c(-c3ccc(F)cc3)n2)c1 | {
"ESOL (logS)": -7.0428094,
"LogP": 2.8917200000000003,
"Molecular Weight": 324.35900000000004,
"QED": 0.7579362586749081
} | C18H17FN4O | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CNc1ccc(C(=O)NCc2csc(C)n2)cc1C | {
"ESOL (logS)": -5.8322706,
"LogP": 2.7316400000000005,
"Molecular Weight": 275.377,
"QED": 0.901790195935885
} | C14H17N3OS | ['[5*]NC', '[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1ccc(Cl)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1 | {
"ESOL (logS)": -5.9848642000000005,
"LogP": 2.1660199999999996,
"Molecular Weight": 346.8180000000001,
"QED": 0.8487851368166816
} | C17H19ClN4O2 | ['[16*]c1cc(C)ccc1Cl', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1Cl', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
CN(C)C(=O)CNc1ccc(C(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -6.829456199999998,
"LogP": 1.7096999999999989,
"Molecular Weight": 301.346,
"QED": 0.8515496123138211
} | C16H19N3O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '... |
CN(CC(=O)Nc1ccccc1Cl)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl | {
"ESOL (logS)": -8.3988726,
"LogP": 1.7067999999999997,
"Molecular Weight": 467.3530000000001,
"QED": 0.5517907136906361
} | C21H24Cl2N4O4 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[4*]CC(O)C[8*]', '[9*]n1c(=O)c2ccccc2n(C)c1=O', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(O)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]CC(O)C[8*]', '[9*]n1c(=O)c2ccccc2n(C)c1=O', ['8', '9']]] |
Cc1ccc(CN(C(=O)c2cc(C(N)=O)cs2)C(C)C)s1 | {
"ESOL (logS)": -7.267884600000001,
"LogP": 3.2677200000000015,
"Molecular Weight": 322.45500000000004,
"QED": 0.9180055494814887
} | C15H18N2O2S2 | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
Nc1ccc(S(=O)(=O)NC2CCCCC2)cn1 | {
"ESOL (logS)": -4.050250599999999,
"LogP": 1.2747999999999995,
"Molecular Weight": 255.34299999999996,
"QED": 0.8515279730542724
} | C11H17N3O2S | ['[12*]S(=O)(=O)c1ccc(N)nc1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)nc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CCC(C(=O)NCC1(CO)CCC1)n1cc(C(C)=O)c2ccccc21 | {
"ESOL (logS)": -8.6836158,
"LogP": 3.073800000000001,
"Molecular Weight": 342.439,
"QED": 0.7597517324021504
} | C20H26N2O3 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[8*]CO', '[9*]n1cc([16*])c2ccccc21', '[6*]C(C)=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C([8*])CC', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CCC1', ['8', '15']]] |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O | {
"ESOL (logS)": -13.070884000000001,
"LogP": 1.0310000000000015,
"Molecular Weight": 626.6700000000003,
"QED": 0.12591866074258537
} | C33H34N6O7 | ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[10*]N1C(=O)O[C@@H]([13*])C1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@H]([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([8*])C[8*]', '[10*]N1C(=O)O[C@@H]([13*])C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C(=O)O[C@@H]([1... |
c1ccc(-c2nc(-c3nc(-c4ccncc4)no3)c(C3CC3)o2)cc1 | {
"ESOL (logS)": -7.180681400000003,
"LogP": 4.331000000000002,
"Molecular Weight": 330.34700000000015,
"QED": 0.553984393925321
} | C19H14N4O2 | ['[16*]c1ccccc1', '[14*]c1nc([14*])c([14*])o1', '[14*]c1noc([14*])n1', '[16*]c1ccncc1', '[15*]C1CC1'] | [['[14*]c1nc([14*])c([14*])o1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1nc([14*])c([14*])o1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(C(=O)Nc3cccc(F)c3)cc21 | {
"ESOL (logS)": -6.381369400000001,
"LogP": 3.679000000000002,
"Molecular Weight": 376.38700000000006,
"QED": 0.7318908236056586
} | C22H17FN2O3 | ['[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', ['6', '16']], ['[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', '[16*]c1ccccc1', ['15', '16']]] |
COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(C)c3)c1C2 | {
"ESOL (logS)": -6.948131600000002,
"LogP": 4.050120000000002,
"Molecular Weight": 321.3800000000001,
"QED": 0.595171848203486
} | C19H19N3O2 | ['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', '[3*]OC', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[5*]N[5*]', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
COCc1cccc(C(=O)NCC(C)Cn2nc(C)cc2C)c1 | {
"ESOL (logS)": -8.3544226,
"LogP": 2.712440000000001,
"Molecular Weight": 315.41700000000003,
"QED": 0.8544969561361302
} | C18H25N3O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=C1[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@@H](O)[C@@H](F)[C@@H]1n1cnc2c(N)ncnc21 | {
"ESOL (logS)": -10.1821616,
"LogP": 2.1894,
"Molecular Weight": 520.4580000000001,
"QED": 0.21520403875262883
} | C22H26FN6O6P | ['[15*][C@@H]1C(=C)[C@H]([15*])[C@@H](O)[C@H]1F', '[4*]C[8*]', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]OC', '[16*]c1ccccc1', '[9*]n1cnc2c(N)ncnc21'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[15*][C@@H]1C(=C)[C@H]([15*])[C@@H](O)[C@H]1F', ['8', '15']], ['[9*]n1cnc2c(N)ncnc21', '[15*][C@@H]1C(=C... |
CCC(c1ccc(O)c(C(C)=O)c1)C(CC)c1ccc(O)c(C(C)=O)c1 | {
"ESOL (logS)": -10.091517200000004,
"LogP": 5.190400000000006,
"Molecular Weight": 354.4460000000001,
"QED": 0.6710074925846276
} | C22H26O4 | ['[8*]C(CC)C([8*])CC', '[16*]c1ccc(O)c([16*])c1', '[6*]C(C)=O', '[16*]c1ccc(O)c([16*])c1', '[6*]C(C)=O'] | [['[6*]C(C)=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]C(CC)C([8*])CC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C(CC)C([8*])CC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
COc1ccc2c(CC(=O)N(C(C)C)C3CCC3)cc(=O)oc2c1 | {
"ESOL (logS)": -7.292423200000002,
"LogP": 3.133600000000002,
"Molecular Weight": 329.3960000000001,
"QED": 0.7908405346369065
} | C19H23NO4 | ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']]] |
O=c1c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 | {
"ESOL (logS)": -6.4341826000000015,
"LogP": 4.111200000000002,
"Molecular Weight": 330.343,
"QED": 0.32244138635117015
} | C20H14N2O3 | ['[9*]n1c2ccccc2c(=O)c2ccccc21', '[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]C[8*]', '[9*]n1c2ccccc2c(=O)c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
COc1ccccc1NCc1cccc2cccnc12 | {
"ESOL (logS)": -6.603798600000001,
"LogP": 3.855500000000002,
"Molecular Weight": 264.32800000000003,
"QED": 0.7767133214496365
} | C17H16N2O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
COC(=O)c1cccc(NC(=O)CCCC(=O)N(C)C)c1 | {
"ESOL (logS)": -6.814703,
"LogP": 1.6702,
"Molecular Weight": 292.335,
"QED": 0.8092174357955944
} | C15H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CCCC([1*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCC(C(N)=O)n1cc(CO)c2cc(Cl)ccc21 | {
"ESOL (logS)": -5.5244556,
"LogP": 2.2234,
"Molecular Weight": 266.728,
"QED": 0.8909674923435298
} | C13H15ClN2O2 | ['[8*]C(CC)C(N)=O', '[9*]n1cc([16*])c2cc(Cl)ccc21', '[8*]CO'] | [['[8*]C(CC)C(N)=O', '[9*]n1cc([16*])c2cc(Cl)ccc21', ['8', '9']], ['[8*]CO', '[9*]n1cc([16*])c2cc(Cl)ccc21', ['8', '16']]] |
O=C1CN(C(=O)c2ccccc2NC(=O)c2ccccc2)CCN1 | {
"ESOL (logS)": -4.6866494,
"LogP": 1.5109000000000001,
"Molecular Weight": 323.3520000000001,
"QED": 0.8985683143830718
} | C18H17N3O3 | ['[5*]N1CCNC(=O)C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1cccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)c1 | {
"ESOL (logS)": -5.776994800000001,
"LogP": 1.1673999999999998,
"Molecular Weight": 327.34400000000005,
"QED": 0.759354267011503
} | C16H17N5O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
COc1cc(OC)nc(Oc2ccc(Cl)cc2C(=O)O)n1 | {
"ESOL (logS)": -6.666047600000001,
"LogP": 2.6376999999999997,
"Molecular Weight": 310.69300000000004,
"QED": 0.9072430796087437
} | C13H11ClN2O5 | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(=O)O'] | [['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CNc1nc(N(C)C)c(C(=O)/C(=N/OC)C(=O)OC)s1 | {
"ESOL (logS)": -5.865714999999999,
"LogP": 0.6088999999999996,
"Molecular Weight": 300.34,
"QED": 0.2703315541265931
} | C11H16N4O4S | ['[5*]NC', '[14*]c1nc([14*])c([14*])s1', '[5*]N(C)C', '[1*]C(=O)/C(=N\\OC)C([6*])=O', '[3*]OC'] | [['[1*]C(=O)/C(=N\\OC)C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]NC', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C(=O)/C(=N\\OC)C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']]] |
O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3c(Cl)cc(Cl)cc3c2=O)cc1 | {
"ESOL (logS)": -9.513788800000004,
"LogP": 5.469300000000002,
"Molecular Weight": 482.2790000000002,
"QED": 0.2980612515174177
} | C23H13Cl2N3O5 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[7*]=Cc1nc2c(Cl)cc(Cl)cc2c(=O)n1[9*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1nc2c(Cl)cc(Cl)cc2c(=O)n1[9*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']], ['[7*]=Cc1nc2c(Cl)cc(Cl)cc2c(=O)n1[9*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(CSc1nnc(-c2ccco2)o1)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -7.557316400000003,
"LogP": 3.793300000000003,
"Molecular Weight": 326.3770000000002,
"QED": 0.5246286891143628
} | C17H14N2O3S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1', '[16*]c1ccc2c(c1)CCC2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
Cc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)cnn1C | {
"ESOL (logS)": -9.740846400000002,
"LogP": 4.973620000000005,
"Molecular Weight": 460.5590000000001,
"QED": 0.43937950164106915
} | C25H24N4O3S | ['[16*]c1cnn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[3*]O[3*]', '[13*][C@@H]1CCc2cc([16*])ccc2O1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnc([14*])s1', ['3', '14']], ['[3*]O[3*]', '[13*][C@@H]1CCc2cc([16*])ccc2O1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']], ['[13*][C@@H]1CCc2... |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1 | {
"ESOL (logS)": -7.094124800000001,
"LogP": 4.028500000000003,
"Molecular Weight": 336.4789999999999,
"QED": 0.8847699325707942
} | C22H28N2O | ['[5*]N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CC[4*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
N#Cc1ncn(Cc2ccc3ccccc3n2)c1C#N | {
"ESOL (logS)": -3.9979512000000006,
"LogP": 2.2229600000000005,
"Molecular Weight": 259.272,
"QED": 0.7064917305042332
} | C15H9N5 | ['[9*]n1cnc(C#N)c1C#N', '[8*]C[8*]', '[14*]c1ccc2ccccc2n1'] | [['[8*]C[8*]', '[9*]n1cnc(C#N)c1C#N', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']]] |
CCn1cc(C(=O)NCCCOC(C)C)c2cc(OC)c(OC)cc2c1=O | {
"ESOL (logS)": -9.999613600000002,
"LogP": 2.583500000000001,
"Molecular Weight": 376.45300000000015,
"QED": 0.6807442833918936
} | C20H28N2O5 | ['[8*]CC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*... |
C[C@@H]1CCCN(C(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)C1 | {
"ESOL (logS)": -6.166094600000001,
"LogP": 3.2089000000000016,
"Molecular Weight": 357.4980000000001,
"QED": 0.8336783003212854
} | C21H31N3O2 | ['[5*]N1CCC[C@@H](C)C1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H](C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.716066400000001,
"LogP": 3.190800000000002,
"Molecular Weight": 276.752,
"QED": 0.532531547636157
} | C12H9ClN4S | ['[11*]SC', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[11*]SC', '[9*]n1ncc2c([14*])ncnc21', ['11', '14']]] |
O=C(Nc1ccccc1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O | {
"ESOL (logS)": -7.851536400000003,
"LogP": 4.404000000000003,
"Molecular Weight": 452.42200000000025,
"QED": 0.3902166757400871
} | C26H16N2O6 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']]] |
CC(=O)N1CCCC2(CN(CC3CCCCC3)CCO2)C1 | {
"ESOL (logS)": -4.3839218,
"LogP": 2.2800000000000002,
"Molecular Weight": 294.439,
"QED": 0.7831186946305124
} | C17H30N2O2 | ['[1*]C(C)=O', '[5*]N1CCCC2(C1)CN([5*])CCO2', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N1CCCC2(C1)CN([5*])CCO2', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC2(C1)CN([5*])CCO2', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
O=C(c1cccs1)N1CCOC(Cc2ccccc2)C1 | {
"ESOL (logS)": -5.4278148,
"LogP": 2.831800000000001,
"Molecular Weight": 287.384,
"QED": 0.8685216088702243
} | C16H17NO2S | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -14.9392764,
"LogP": 3.985800000000001,
"Molecular Weight": 574.5520000000005,
"QED": 0.28147828691391774
} | C29H29F3N2O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=... |
COc1ccc(CN(Cc2ccc(-c3nnn[nH]3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -10.681188800000003,
"LogP": 3.919800000000002,
"Molecular Weight": 469.9540000000002,
"QED": 0.41941709079848355
} | C22H20ClN5O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnn[nH]1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n... |
CNC(=O)[C@@H](c1ccccc1OC)N1CCC[C@H]1C(=O)NC(C)(C)C | {
"ESOL (logS)": -6.4709278,
"LogP": 1.8613999999999995,
"Molecular Weight": 347.45900000000006,
"QED": 0.8529124121301623
} | C19H29N3O3 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@H]([4*])[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)... |
COCC(NC(=O)c1cc2c(C)cc(F)cc2[nH]1)C(N)=O | {
"ESOL (logS)": -5.4951252,
"LogP": 0.8455200000000003,
"Molecular Weight": 293.29800000000006,
"QED": 0.7618612480152535
} | C14H16FN3O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(C)cc(F)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(C)cc(F)cc2[nH]1', ['6', '14']]] |
Cc1ccc(C)c(OCCC(=O)Oc2cccc(C(N)=O)c2)c1 | {
"ESOL (logS)": -7.6421978,
"LogP": 2.77684,
"Molecular Weight": 313.353,
"QED": 0.6567697589159279
} | C18H19NO4 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(C)S(=O)(=O)c1ccccc1NC(=O)N(C)Cc1ccccn1 | {
"ESOL (logS)": -7.208516000000002,
"LogP": 2.9276000000000018,
"Molecular Weight": 347.4400000000001,
"QED": 0.9017330629111813
} | C17H21N3O3S | ['[16*]c1ccccc1S(=O)(=O)C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(F)cc3)nn2)c1)NO | {
"ESOL (logS)": -12.578554200000003,
"LogP": 3.9170000000000016,
"Molecular Weight": 439.49100000000016,
"QED": 0.23837733277413137
} | C23H26FN5O3 | ['[1*]C(=O)CCCCCCC(=O)NO', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCCCCCC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(N[C@H]1CC2(CCCC2)Oc2ccccc21)[C@H]1CCOC1 | {
"ESOL (logS)": -4.799284200000002,
"LogP": 2.9757000000000016,
"Molecular Weight": 301.38600000000014,
"QED": 0.9132906040978667
} | C18H23NO3 | ['[1*]C([6*])=O', '[5*]N[C@H]1CC2(CCCC2)Oc2ccccc21', '[15*][C@H]1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[C@H]1CC2(CCCC2)Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CCOC1', ['6', '15']]] |
CCCc1cc(C(=O)N2CCN(CC)C(=O)C2)no1 | {
"ESOL (logS)": -4.767722599999999,
"LogP": 0.9314,
"Molecular Weight": 265.31299999999993,
"QED": 0.8119922720377127
} | C13H19N3O3 | ['[8*]CCC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[8*]CCC', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1cnn(C2CN(Cc3noc(C)n3)C2)c1 | {
"ESOL (logS)": -3.7024041999999997,
"LogP": 0.9398399999999999,
"Molecular Weight": 233.275,
"QED": 0.7892290466410933
} | C11H15N5O | ['[9*]n1cc(C)cn1', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[14*]c1noc(C)n1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[9*]n1cc(C)cn1', '[5*]N1CC([15*])C1', ['9', '15']]] |
COc1ccc(/C=C2\SC(=S)N(N3C(=O)CCC3=O)C2=O)cc1O | {
"ESOL (logS)": -4.8408847999999995,
"LogP": 1.6659999999999997,
"Molecular Weight": 364.4040000000001,
"QED": 0.4957982140210159
} | C15H12N2O5S2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', '[7*]=C1SC(=S)N(N2C(=O)CCC2=O)C1=O'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c(O)c1', '[7*]=C1SC(=S)N(N2C(=O)CCC2=O)C1=O', ['7', '7']]] |
Cc1ccnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)c1 | {
"ESOL (logS)": -5.0974778,
"LogP": 2.1103199999999998,
"Molecular Weight": 339.3510000000001,
"QED": 0.9262250990650083
} | C18H17N3O4 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCO2', ['10', '16']]] |
O=C1Cc2ccccc2N1Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -4.3570588,
"LogP": 2.504600000000001,
"Molecular Weight": 267.28399999999993,
"QED": 0.8388397426354127
} | C16H13NO3 | ['[8*]CN1C(=O)Cc2ccccc21', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]CN1C(=O)Cc2ccccc21', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CN1N=C(c2ccccc2)CC1c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.462897600000002,
"LogP": 4.120900000000003,
"Molecular Weight": 270.763,
"QED": 0.801432139782713
} | C16H15ClN2 | ['[13*]C1CC(c2ccccc2)=NN1C', '[16*]c1ccc(Cl)cc1'] | [['[13*]C1CC(c2ccccc2)=NN1C', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
Cc1nn(-c2ccccc2)c(Cn2cnc(C3CCC3)cc2=O)c1C#N | {
"ESOL (logS)": -6.388204200000001,
"LogP": 2.924900000000001,
"Molecular Weight": 345.40600000000006,
"QED": 0.728349385640167
} | C20H19N5O | ['[9*]n1nc(C)c(C#N)c1[14*]', '[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1'] | [['[8*]C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc(C)c(C#N)c1[14*]', ['8', '14']], ['[9*]n1nc(C)c(C#N)c1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(C(C)(C)C)cc3)n2)s1 | {
"ESOL (logS)": -8.228350400000004,
"LogP": 4.393320000000003,
"Molecular Weight": 405.5740000000002,
"QED": 0.6340575237412538
} | C17H19N5OS3 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']], ['[14*]c1nsc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(-c2ccccn2)nc(Nc2ccc(N(C)C)cc2)n1 | {
"ESOL (logS)": -6.601057600000001,
"LogP": 3.656620000000001,
"Molecular Weight": 305.385,
"QED": 0.7969955197520523
} | C18H19N5 | ['[14*]c1cc(C)nc([14*])n1', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc(C)nc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COCc1c(CO)nnn1-c1ccc(C(=O)OC)cc1 | {
"ESOL (logS)": -5.167474,
"LogP": 0.6926000000000001,
"Molecular Weight": 277.28,
"QED": 0.8092327138132676
} | C13H15N3O4 | ['[3*]OC', '[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)o1 | {
"ESOL (logS)": -7.768983200000001,
"LogP": 3.9426000000000023,
"Molecular Weight": 345.346,
"QED": 0.8314324024172535
} | C14H14F3N3O2S | ['[8*]C(C)C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
O=C1c2cccnc2C(=O)N1Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.752076,
"LogP": 1.6064999999999998,
"Molecular Weight": 282.25500000000005,
"QED": 0.7826121294247401
} | C15H10N2O4 | ['[10*]N1C(=O)c2cccnc2C1=O', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C[8*]', '[10*]N1C(=O)c2cccnc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1cccc(CCCOC(=O)C2CC2c2ccccc2F)n1 | {
"ESOL (logS)": -8.424337000000001,
"LogP": 3.808620000000003,
"Molecular Weight": 313.372,
"QED": 0.6011743884785187
} | C19H20FNO2 | ['[14*]c1cccc(C)n1', '[4*]CCC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CCC[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
Cn1c(=O)c2c(ncn2CC(=O)N2CCCCCC2)n(C)c1=O | {
"ESOL (logS)": -2.7349319999999997,
"LogP": -0.16370000000000018,
"Molecular Weight": 319.365,
"QED": 0.7698014381907703
} | C15H21N5O3 | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[1*]C(=O)C[8*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
O=C(c1ccncc1)n1nc(-c2ccccc2[N+](=O)[O-])cc1-c1cc2ccccc2oc1=O | {
"ESOL (logS)": -7.7086498000000025,
"LogP": 4.3152000000000035,
"Molecular Weight": 438.3990000000002,
"QED": 0.23271270244834402
} | C24H14N4O5 | ['[6*]C(=O)n1nc([14*])cc1[14*]', '[16*]c1ccncc1', '[16*]c1ccccc1[N+](=O)[O-]', '[16*]c1cc2ccccc2oc1=O'] | [['[6*]C(=O)n1nc([14*])cc1[14*]', '[16*]c1ccncc1', ['6', '16']], ['[6*]C(=O)n1nc([14*])cc1[14*]', '[16*]c1ccccc1[N+](=O)[O-]', ['14', '16']], ['[6*]C(=O)n1nc([14*])cc1[14*]', '[16*]c1cc2ccccc2oc1=O', ['14', '16']]] |
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