smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 | {
"ESOL (logS)": -6.615009600000001,
"LogP": 1.3933999999999995,
"Molecular Weight": 428.8980000000003,
"QED": 0.6873576248576261
} | C17H21ClN4O5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']]] |
COc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C#N | {
"ESOL (logS)": -4.163259399999999,
"LogP": 2.1315799999999996,
"Molecular Weight": 295.22,
"QED": 0.8508444551279597
} | C13H8F3N3O2 | ['[3*]OC', '[9*]n1nc(C#N)c([16*])cc1=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[9*]n1nc(C#N)c([16*])cc1=O', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc(C#N)c([16*])cc1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCNC(=O)COc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1 | {
"ESOL (logS)": -8.683794200000001,
"LogP": 3.084200000000002,
"Molecular Weight": 341.411,
"QED": 0.7239268161377987
} | C19H23N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5... |
C1=C[C@@H]([NH+]2CCN(c3ncccn3)CC2)CCC1 | {
"ESOL (logS)": -2.759996,
"LogP": 0.29020000000000024,
"Molecular Weight": 245.34999999999997,
"QED": 0.7604609101871717
} | C14H21N4+ | ['[15*][C@@H]1C=CCCC1', '[5*]N1CC[NH+]([5*])CC1', '[14*]c1ncccn1'] | [['[5*]N1CC[NH+]([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CC[NH+]([5*])CC1', '[15*][C@@H]1C=CCCC1', ['5', '15']]] |
CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1 | {
"ESOL (logS)": -21.235150600000008,
"LogP": 6.638400000000008,
"Molecular Weight": 463.70300000000043,
"QED": 0.1894286225822547
} | C28H49NO4 | ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(O)c1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', ['8', '16']]] |
Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccc12 | {
"ESOL (logS)": -10.228219200000002,
"LogP": 3.153600000000001,
"Molecular Weight": 527.9760000000002,
"QED": 0.225661812545852
} | C26H22ClN9O2 | ['[16*]c1ccc2c(N)n[nH]c2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(N)n[nH]c2c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', ['7', '7']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccc... |
COc1ccc(/C=C2/C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc1 | {
"ESOL (logS)": -8.304059600000002,
"LogP": 6.220900000000004,
"Molecular Weight": 396.27300000000014,
"QED": 0.49207034136452976
} | C22H15Cl2NO2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21', ['7', '7']]] |
COc1ccnc(NC(=O)c2cc(C)nc3cc(F)ccc23)c1 | {
"ESOL (logS)": -5.763237800000001,
"LogP": 3.3382200000000015,
"Molecular Weight": 311.31600000000003,
"QED": 0.8055155732342323
} | C17H14FN3O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12', ['6', '16']]] |
CCc1cnc2c(c1Nc1ccncc1)c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -4.302255,
"LogP": 1.3331999999999995,
"Molecular Weight": 311.3450000000001,
"QED": 0.7889849972865957
} | C16H17N5O2 | ['[8*]CC', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[8*]CC', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['8', '16']]] |
C[C@@]1(NCc2ccccc2)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | {
"ESOL (logS)": -5.226675800000004,
"LogP": 0.038500000000005585,
"Molecular Weight": 504.58400000000023,
"QED": 0.44959517688434236
} | C25H36N4O7 | ['[13*][C@@H]1COCCCCOC[C@]([15*])(C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[13*][C@@H]1COCCCCOC[C@]([15*])(C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[13*][C@@H]1COCCCCOC[C@]([15*])(C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ncc(CN(C)C(=O)c2cnc3sc(C)cn3c2=O)s1 | {
"ESOL (logS)": -5.9823862000000005,
"LogP": 2.3555200000000003,
"Molecular Weight": 348.4530000000001,
"QED": 0.7257732961786825
} | C15H16N4O2S2 | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnc2sc(C)cn2c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2sc(C)cn2c1=O', ['6', '16']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
CC(=O)N1CCC(c2nc3ccc(C)cn3n2)CC1 | {
"ESOL (logS)": -3.0286956000000007,
"LogP": 1.76362,
"Molecular Weight": 258.32500000000005,
"QED": 0.7829003081389425
} | C14H18N4O | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccc(C)cn2n1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1nc2ccc(C)cn2n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc(C(=O)NC(=S)Nc3ccccc3)cc2)[nH]c1=O | {
"ESOL (logS)": -10.374790400000002,
"LogP": 5.381080000000003,
"Molecular Weight": 532.0500000000001,
"QED": 0.17387064105850253
} | C26H18ClN5O2S2 | ['[14*]c1nc([14*])c(C#N)c(=O)[nH]1', '[16*]c1ccc(Cl)cc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C#N)c(=O)[nH]1', ['11', '14']], ... |
COCCNS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1 | {
"ESOL (logS)": -5.8691808,
"LogP": 0.2147999999999997,
"Molecular Weight": 298.36400000000003,
"QED": 0.7356112054063573
} | C13H18N2O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[15*]C1CNC(=O)C1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[15*]C1CNC(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['15', '16']]] |
Cc1sc2nc(SCC(=O)N3CCCC3)nc(O)c2c1C | {
"ESOL (logS)": -5.322137800000001,
"LogP": 2.7282400000000013,
"Molecular Weight": 323.44300000000004,
"QED": 0.6947622601871255
} | C14H17N3O2S2 | ['[14*]c1nc(O)c2c(C)c(C)sc2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(O)c2c(C)c(C)sc2n1', ['11', '14']]] |
CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1 | {
"ESOL (logS)": -8.573123800000003,
"LogP": 3.225100000000001,
"Molecular Weight": 460.5340000000003,
"QED": 0.5840725138547773
} | C26H28N4O4 | ['[5*]N1CCN(C)CC1', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc(O)c([16*])c1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc(O)c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1cnc(O)c([16*])c1', '[16*]c1ccc2c(c1)OCO2', ['16', '16']... |
CCCCOCCC(=O)Nc1ccc(Cl)cc1N | {
"ESOL (logS)": -8.301237,
"LogP": 3.0675,
"Molecular Weight": 270.76000000000005,
"QED": 0.591127413071501
} | C13H19ClN2O2 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1N', ['5', '16']]] |
CCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 | {
"ESOL (logS)": -10.8832426,
"LogP": 3.3970200000000013,
"Molecular Weight": 457.60000000000014,
"QED": 0.5309624894753703
} | C23H31N5O3S | ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[6*]C(N)=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[6*]C... |
O=C(NCc1ccccn1)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 | {
"ESOL (logS)": -8.615165200000002,
"LogP": 2.6507000000000005,
"Molecular Weight": 374.3910000000002,
"QED": 0.8071044781739957
} | C19H20F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[14*]c1ccc([16*])c([14*])n1', '[5*]N1CC(F)(F)C1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(F)(F)C1', '[14*]c1ccc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[4*]C... |
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cc(C(N)=O)cs1 | {
"ESOL (logS)": -6.656079200000001,
"LogP": 2.29992,
"Molecular Weight": 343.4080000000001,
"QED": 0.7761368540253727
} | C17H17N3O3S | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[14*... |
Cc1noc(C)c1CN1C[C@H]2CC(F)(F)C[C@H]2C1 | {
"ESOL (logS)": -4.455215400000001,
"LogP": 2.7685400000000016,
"Molecular Weight": 256.29599999999994,
"QED": 0.8144644579731207
} | C13H18F2N2O | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1C[C@@H]2CC(F)(F)C[C@@H]2C1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2CC(F)(F)C[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COC(=O)[C@@H](NP(=O)(O)OC[C@H]1OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)c1ccccc1 | {
"ESOL (logS)": -7.031653000000002,
"LogP": -0.9343999999999988,
"Molecular Weight": 470.37500000000017,
"QED": 0.2350800523792924
} | C18H23N4O9P | ['[3*]OC', '[1*]C(=O)[C@H]([8*])NP(=O)(O)O[3*]', '[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[9*]n1ccc(N)nc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])NP(=O)(O)O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([8*])NP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[1*]C(=O)[C@H]([8*])NP(=O)(O)O[3*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccc(N)nc1=O', '[13*]C1O[C@H]([13*])[C@@H](O)[... |
Cc1ncsc1Cn1c(N)nc2cc(F)ccc21 | {
"ESOL (logS)": -4.169957200000001,
"LogP": 2.5708200000000003,
"Molecular Weight": 262.313,
"QED": 0.7718771435484622
} | C12H11FN4S | ['[14*]c1scnc1C', '[8*]C[8*]', '[9*]n1c(N)nc2cc(F)ccc21'] | [['[8*]C[8*]', '[9*]n1c(N)nc2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(CCCC2)C1c1ccccc1Cl | {
"ESOL (logS)": -6.923230600000004,
"LogP": 4.113180000000003,
"Molecular Weight": 440.95600000000024,
"QED": 0.7448864224998307
} | C22H21ClN4O2S | ['[5*]N1C(N)=C(C#N)C([15*])C2=C1CCCC2', '[16*]c1ccc(S(N)(=O)=O)cc1', '[16*]c1ccccc1Cl'] | [['[5*]N1C(N)=C(C#N)C([15*])C2=C1CCCC2', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[5*]N1C(N)=C(C#N)C([15*])C2=C1CCCC2', '[16*]c1ccccc1Cl', ['15', '16']]] |
C=CCCCN(C)C(=O)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.167366400000001,
"LogP": 2.1283000000000003,
"Molecular Weight": 281.377,
"QED": 0.5926719285188401
} | C14H19NO3S | ['[4*]CCCC=C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC=C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']]] |
Cc1cccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)c1 | {
"ESOL (logS)": -5.108820800000001,
"LogP": 3.0116200000000015,
"Molecular Weight": 326.3710000000001,
"QED": 0.8510570622712348
} | C19H19FN2O2 | ['[16*]c1cccc(C)c1', '[5*]N1CCN([10*])C(=O)C1C', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1C', '[16*]c1cccc(C)c1', ['10', '16']]] |
COC(=O)C(C)NC(=O)c1cn(Cc2ccccc2Cl)nn1 | {
"ESOL (logS)": -5.8798554,
"LogP": 1.2710999999999992,
"Molecular Weight": 322.75200000000007,
"QED": 0.8377817178709341
} | C14H15ClN4O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1ccc(-c2oc3ccc(C)cc3c2C(=O)c2ccccc2Br)cc1 | {
"ESOL (logS)": -9.252499600000002,
"LogP": 6.410320000000004,
"Molecular Weight": 421.29,
"QED": 0.3576445116591557
} | C23H17BrO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1oc2ccc(C)cc2c1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1Br'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1oc2ccc(C)cc2c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']], ['[14*]c1oc2ccc(C)cc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -5.595579800000002,
"LogP": 2.933600000000002,
"Molecular Weight": 325.38900000000007,
"QED": 0.7521537840021599
} | C18H15NO3S | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccc2c(c1[16*])C(=O)c1ccccc1C2=O', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1[16*])C(=O)c1ccccc1C2=O', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc2c(c1[16*])C(=O)c1ccccc1C2=O', ['11', '16']]] |
CC1CS(=O)(=O)N(c2ccccc2Br)C1=O | {
"ESOL (logS)": -3.377631,
"LogP": 1.7616000000000003,
"Molecular Weight": 304.165,
"QED": 0.7942266914812052
} | C10H10BrNO3S | ['[10*]N1C(=O)C(C)CS1(=O)=O', '[16*]c1ccccc1Br'] | [['[10*]N1C(=O)C(C)CS1(=O)=O', '[16*]c1ccccc1Br', ['10', '16']]] |
Brc1ccccc1OCCn1cccc1 | {
"ESOL (logS)": -6.4157036000000005,
"LogP": 3.329600000000001,
"Molecular Weight": 266.138,
"QED": 0.8274828509124541
} | C12H12BrNO | ['[16*]c1ccccc1Br', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[4*]CC[8*]', '[9*]n1cccc1', ['8', '9']]] |
Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(N2CC[NH+](C)CC2)o1 | {
"ESOL (logS)": -6.989317400000003,
"LogP": 2.580020000000001,
"Molecular Weight": 477.4040000000003,
"QED": 0.6260482884966609
} | C21H23BrN3O3S+ | ['[16*]c1ccccc1C', '[14*]c1nc(S(=O)(=O)c2ccc(Br)cc2)c([14*])o1', '[5*]N1CC[NH+](C)CC1'] | [['[5*]N1CC[NH+](C)CC1', '[14*]c1nc(S(=O)(=O)c2ccc(Br)cc2)c([14*])o1', ['5', '14']], ['[14*]c1nc(S(=O)(=O)c2ccc(Br)cc2)c([14*])o1', '[16*]c1ccccc1C', ['14', '16']]] |
COc1cc(C(=O)NC(C)c2nc3ccccc3[nH]2)ccc1C | {
"ESOL (logS)": -6.511767400000002,
"LogP": 3.3709200000000017,
"Molecular Weight": 309.3690000000001,
"QED": 0.7762106355207244
} | C18H19N3O2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCc1ccc(CNC(=O)N(C)Cc2c(C)noc2C)s1 | {
"ESOL (logS)": -7.1678700000000015,
"LogP": 3.256940000000002,
"Molecular Weight": 307.419,
"QED": 0.9221184276582178
} | C15H21N3O2S | ['[8*]CC', '[14*]c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[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*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]... |
CN/C(=N/C#N)NCc1ccccc1 | {
"ESOL (logS)": -2.7476391999999996,
"LogP": 0.8326799999999995,
"Molecular Weight": 188.23400000000004,
"QED": 0.41038248249931764
} | C10H12N4 | ['[5*]N/C(=N\\C#N)NC', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N/C(=N\\C#N)NC', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2nn(C)c(C)c2N)cc1C(C)(C)C | {
"ESOL (logS)": -4.753762600000002,
"LogP": 3.283820000000002,
"Molecular Weight": 273.38,
"QED": 0.9131860016513031
} | C16H23N3O | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nn(C)c(C)c1N', '[8*]C(C)(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1nn(C)c(C)c1N', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
COc1ccccc1NCc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.091614200000001,
"LogP": 3.078500000000002,
"Molecular Weight": 271.316,
"QED": 0.927313265449698
} | C16H17NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[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*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CCc1nn(C)cc1CNC(=O)N(C)CCc1ccccc1 | {
"ESOL (logS)": -7.3694752,
"LogP": 2.3666,
"Molecular Weight": 300.40599999999995,
"QED": 0.8901525337165787
} | C17H24N4O | ['[8*]CC', '[14*]c1nn(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[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*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']... |
CC1C2Cn3c(nc4ccccc43)C1N(C(C)C)O2 | {
"ESOL (logS)": -3.6448084000000014,
"LogP": 2.7513000000000014,
"Molecular Weight": 257.33700000000005,
"QED": 0.7866370252753649
} | C15H19N3O | ['CC1C2Cn3c(nc4ccccc43)C1N(C(C)C)O2'] | [] |
CCOC(=O)CSc1nnc2c3ccccc3n(C)c2n1 | {
"ESOL (logS)": -5.5807968,
"LogP": 2.1716999999999995,
"Molecular Weight": 302.35900000000004,
"QED": 0.5432183434367662
} | C14H14N4O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2c3ccccc3n(C)c2n1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c3ccccc3n(C)c2n1', ['11', '14']]] |
CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1.Cl.Cl.Cl | {
"ESOL (logS)": -28.087346800000006,
"LogP": 8.082400000000007,
"Molecular Weight": 910.554,
"QED": 0.04000847548277752
} | C45H83Cl3N6O6 | ['[8*]CC', '[13*][C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H]([15*])[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCCCC[4*]', '[5*]N([5*])[5*]', '[4*]CCCN', '[4*]C[C@@H](O)CCN', 'Cl', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCCCC[4*]', ['3', '4']], ['[4*]CCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)CCN', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1C=CCC[C@@]2(C[C@@H]3CC... |
Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1 | {
"ESOL (logS)": -7.3042694,
"LogP": 1.9934200000000002,
"Molecular Weight": 338.454,
"QED": 0.8758519747448373
} | C15H18N2O3S2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O | {
"ESOL (logS)": -8.494921600000001,
"LogP": 1.3202999999999996,
"Molecular Weight": 381.4730000000002,
"QED": 0.3745814662081815
} | C19H31N3O5 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[15*]C1CCCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[15*]C1CCCC1', ['8', '15']]] |
CNCC(=O)OCc1cc(Cl)c(OC)cc1Cl | {
"ESOL (logS)": -6.361135,
"LogP": 2.2645999999999997,
"Molecular Weight": 278.135,
"QED": 0.8392205497753391
} | C11H13Cl2NO3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(Cl)c([16*])cc1Cl', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc(Cl)c([16*])cc1Cl', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(Cl)c([16*])cc1Cl', ['8', '16']]] |
CCn1c(C)cc(C(=O)Cn2c(C)nc3ccccc3c2=O)c1C | {
"ESOL (logS)": -6.3814730000000015,
"LogP": 3.026060000000001,
"Molecular Weight": 323.3960000000001,
"QED": 0.6935292346518784
} | C19H21N3O2 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[6*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc2c1=O'] | [['[6*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[6*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc2c1=O', ['8', '9']]] |
CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)cc1)c(C#N)c2N1CCOCC1 | {
"ESOL (logS)": -7.539519400000004,
"LogP": 3.7271800000000033,
"Molecular Weight": 449.5800000000003,
"QED": 0.6546042329687476
} | C24H27N5O2S | ['[4*]CC', '[5*]N1C(=S)N2CCCC2c2c1nc([14*])c(C#N)c2[16*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N1C(=S)N2CCCC2c2c1nc([14*])c(C#N)c2[16*]', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1C(=S)N2CCCC2c2c1nc([14*])c(C#N)c2[16*]', ['5', '16']], ['[5*]N1C(=S)N2CCCC2c2c1nc([14*])c(C#N)c2[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1ccc(-n2ccnc2)nc1)Nn1cnc2ccccc21 | {
"ESOL (logS)": -5.643090000000001,
"LogP": 2.0702999999999996,
"Molecular Weight": 333.35500000000013,
"QED": 0.5981470983721593
} | C17H15N7O | ['[1*]C(=O)Nn1cnc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C(=O)Nn1cnc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(NC(C)C)s2)cc1 | {
"ESOL (logS)": -9.4052282,
"LogP": 2.856020000000001,
"Molecular Weight": 393.53800000000007,
"QED": 0.6707967819269244
} | C17H23N5O2S2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5',... |
O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCCCCCN1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 | {
"ESOL (logS)": -13.414661200000005,
"LogP": 6.037400000000006,
"Molecular Weight": 555.0160000000002,
"QED": 0.22569045412575975
} | C27H31ClF4N4O2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]... |
CC(=O)Nc1c2sscc-2[nH]c1=O | {
"ESOL (logS)": -2.4959731999999994,
"LogP": 1.5610999999999995,
"Molecular Weight": 214.27100000000002,
"QED": 0.707554799775
} | C7H6N2O2S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1c2sscc-2[nH]c1=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c2sscc-2[nH]c1=O', ['5', '16']]] |
Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 | {
"ESOL (logS)": -5.144598599999999,
"LogP": 1.6399199999999998,
"Molecular Weight": 275.3949999999999,
"QED": 0.8776113719399247
} | C11H17NO3S2 | ['[12*]S(=O)(=O)c1ccc(C)s1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1', ['5', '12']], ['[4*]C[8*]', '[15*]C1(O)CCCC1', ['8', '15']]] |
CC(C)c1csc(NC(=O)c2ccc3ccccc3n2)n1 | {
"ESOL (logS)": -6.135984600000002,
"LogP": 4.067000000000004,
"Molecular Weight": 297.38300000000004,
"QED": 0.7926093940148311
} | C16H15N3OS | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(C2(C(=O)N3CCN(C(C)=O)CC3)CCOCC2)cc1 | {
"ESOL (logS)": -4.8473304,
"LogP": 1.4340999999999995,
"Molecular Weight": 346.42700000000013,
"QED": 0.830851919333082
} | C19H26N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CCOCC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2Cl)c1)C(=O)O | {
"ESOL (logS)": -18.624777,
"LogP": 5.1227000000000045,
"Molecular Weight": 607.9800000000002,
"QED": 0.10589724971831585
} | C28H31ClNO10P | ['[4*]C[C@H](N)C(=O)O', '[3*]OP(=O)(O)O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[C@H](N)C(=O)O', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*... |
COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCNCC2)c1 | {
"ESOL (logS)": -6.580316400000001,
"LogP": 2.0014999999999996,
"Molecular Weight": 393.44700000000023,
"QED": 0.570298633560829
} | C21H23N5O3 | ['[3*]OC', '[14*]c1nc2ccccc2nc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccccc2nc1[14*]', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2nc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CCc1nnc(NC(=O)CN(C)c2ncnc3[nH]cnc23)s1 | {
"ESOL (logS)": -5.384140199999999,
"LogP": 0.841699999999999,
"Molecular Weight": 318.36600000000004,
"QED": 0.7164492927808997
} | C12H14N8OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1cc2c(cc1OC)CN(C(=O)CCN1CCCC(COc3ccc4c(c3)OCO4)C1)CC2 | {
"ESOL (logS)": -10.493906400000004,
"LogP": 3.498300000000003,
"Molecular Weight": 482.5770000000004,
"QED": 0.5704589320676617
} | C27H34N2O6 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*... |
CC(=O)Nc1nc(CC(=O)N2CCC(C(N)=O)CC2)cs1 | {
"ESOL (logS)": -4.4941268,
"LogP": 0.36789999999999956,
"Molecular Weight": 310.379,
"QED": 0.8376226010307967
} | C13H18N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -13.778377000000003,
"LogP": 4.097300000000002,
"Molecular Weight": 614.6900000000002,
"QED": 0.32665348742395633
} | C32H40F2N4O6 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C(F)(F)C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[... |
COc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F | {
"ESOL (logS)": -9.149083800000001,
"LogP": 2.2911200000000003,
"Molecular Weight": 571.5610000000003,
"QED": 0.4018830150220945
} | C22H25F4N9O3S | ['[3*]OC', '[14*]c1ncc([16*])cc1F', '[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', '[4*][C@H]([8*])C(F)(F)F', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', '[14*]c1nc(C)nc(N)n1'] | [['[3*]OC', '[14*]c1ncc([16*])cc1F', ['3', '14']], ['[4*][C@H]([8*])C(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1F', ['5', '16']], ['[4*][C@H]([8*])C(F)(F)F', '[14*]c1ncc(... |
CCCC(C)NC(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1 | {
"ESOL (logS)": -6.8155404,
"LogP": 1.4373199999999995,
"Molecular Weight": 337.4240000000001,
"QED": 0.8195109067636256
} | C16H27N5O3 | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
COCc1cccc(NC(=O)Nc2ccc(O)cc2)c1 | {
"ESOL (logS)": -6.097322800000001,
"LogP": 3.1826000000000008,
"Molecular Weight": 272.304,
"QED": 0.7485057742674013
} | C15H16N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCNC(=O)CNC(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.7085593999999995,
"LogP": 1.4733999999999994,
"Molecular Weight": 253.27700000000002,
"QED": 0.743396651673751
} | C12H16FN3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1 | {
"ESOL (logS)": -11.477513200000002,
"LogP": 3.3264000000000022,
"Molecular Weight": 560.6260000000001,
"QED": 0.38734213773991755
} | C31H33FN4O5 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C... |
O=c1[nH]c2ccccc2nc1-c1ccccc1NCC1CC1 | {
"ESOL (logS)": -6.425954800000001,
"LogP": 3.4120000000000017,
"Molecular Weight": 291.35400000000004,
"QED": 0.7741555983716334
} | C18H17N3O | ['[14*]c1nc2ccccc2[nH]c1=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nc2ccccc2[nH]c1=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(c4ccccc4)CC3)cc(Br)cc2C(=O)NO)cc1 | {
"ESOL (logS)": -11.167094400000003,
"LogP": 3.724000000000002,
"Molecular Weight": 589.5120000000002,
"QED": 0.3051862277808848
} | C26H29BrN4O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[16*]c1cc(Br)cc([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[6*]C(=O)NO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1cc(Br)cc([16*])c1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(=O)NO', '[16*]c1cc(Br)... |
C[C@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)N[C@@H](CC(=O)O)C(=O)O | {
"ESOL (logS)": -19.732326600000004,
"LogP": 4.595000000000002,
"Molecular Weight": 439.5930000000002,
"QED": 0.16236931562253845
} | C24H41NO6 | ['[7*]=CCCC[C@H](C)O', '[7*]=CCCCCCCCC=[7*]', '[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(=O)O'] | [['[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCC[C@H](C)O', '[7*]=CCCCCCCCC=[7*]', ['7', '7']], ['[7*]=CCCCCCCCC=[7*]', '[1*]C(=O)CCCC=[7*]', ['7', '7']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -50.90750789999998,
"LogP": 3.009569999999977,
"Molecular Weight": 1662.1739999999998,
"QED": 0.01510738328046084
} | C84H132N20O13S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[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@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C',... |
Cc1ccc(-c2nc3sc(S(N)(=O)=O)nn3c2-c2ccccc2)cc1 | {
"ESOL (logS)": -5.835636400000001,
"LogP": 3.0806200000000015,
"Molecular Weight": 370.45900000000006,
"QED": 0.5999190083459873
} | C17H14N4O2S2 | ['[16*]c1ccc(C)cc1', '[14*]c1nc2sc(S(N)(=O)=O)nn2c1[14*]', '[16*]c1ccccc1'] | [['[14*]c1nc2sc(S(N)(=O)=O)nn2c1[14*]', '[16*]c1ccc(C)cc1', ['14', '16']], ['[14*]c1nc2sc(S(N)(=O)=O)nn2c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)(C)OC(=O)N1CCN(CC(=O)c2cnccn2)CC1 | {
"ESOL (logS)": -4.3270292,
"LogP": 1.212,
"Molecular Weight": 306.36600000000004,
"QED": 0.7814411409122796
} | C15H22N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
Cc1ccc(SCC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -7.388014600000002,
"LogP": 3.373520000000002,
"Molecular Weight": 320.43500000000006,
"QED": 0.6258844267281505
} | C16H16O3S2 | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
COCCc1nc2ccc(C(=O)N3CCC(NC(C)=O)C3)cc2o1 | {
"ESOL (logS)": -6.059905400000001,
"LogP": 1.3673,
"Molecular Weight": 331.3720000000001,
"QED": 0.894270230263938
} | C17H21N3O4 | ['[3*]OC', '[4*]CC[8*]', '[14*]c1nc2ccc([16*])cc2o1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc2ccc([16*])cc2o1', ['8', '14']]] |
CC[C@H](C)[C@H](NS(=O)(=O)c1cccc(-c2ccc(Cl)cc2)c1)C(=O)NO | {
"ESOL (logS)": -9.0381572,
"LogP": 3.205400000000001,
"Molecular Weight": 396.8960000000001,
"QED": 0.4943025108636953
} | C18H21ClN2O4S | ['[4*][C@H](C(=O)NO)[C@@H](C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc(Cl)cc1'] | [['[4*][C@H](C(=O)NO)[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
COc1cnc2c(c1)cc(C)n2S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -5.5177746,
"LogP": 2.898740000000001,
"Molecular Weight": 316.382,
"QED": 0.7452123246734168
} | C16H16N2O3S | ['[3*]OC', '[16*]c1cnc2c(c1)cc(C)n2S(=O)(=O)c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1cnc2c(c1)cc(C)n2S(=O)(=O)c1ccc(C)cc1', ['3', '16']]] |
O=C(O)c1cc(=O)c2cc(OCCCOc3ccccc3)ccc2o1 | {
"ESOL (logS)": -8.837685200000001,
"LogP": 3.339100000000002,
"Molecular Weight": 340.331,
"QED": 0.6639837189324158
} | C19H16O6 | ['[6*]C(=O)O', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['6', '14']]] |
COC(=O)c1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1 | {
"ESOL (logS)": -5.705434599999999,
"LogP": 3.2557,
"Molecular Weight": 310.378,
"QED": 0.5753847622477093
} | C17H14N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2c([16*])c[nH]c2c1', '[16*]c1cccc(C(N)=S)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])c[nH]c2c1', ['6', '16']], ['[16*]c1ccc2c([16*])c[nH]c2c1', '[16*]c1cccc(C(N)=S)c1', ['16', '16']]] |
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1 | {
"ESOL (logS)": -2.5418037999999994,
"LogP": 1.1913,
"Molecular Weight": 227.30399999999995,
"QED": 0.6752000116263485
} | C12H21NO3 | ['[5*]N1[C@H](C)CCC[C@@H]1C', '[1*]C([6*])=O', '[13*][C@@H]1COCCO1'] | [['[1*]C([6*])=O', '[5*]N1[C@H](C)CCC[C@@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1COCCO1', ['6', '13']]] |
COc1cc(NCC(=O)NCC(C)C)cc(OC)c1 | {
"ESOL (logS)": -7.464691199999999,
"LogP": 1.8879,
"Molecular Weight": 266.34099999999995,
"QED": 0.7909405942934201
} | C14H22N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(C)C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']]] |
CSc1nsc(NC(=O)c2ccccc2F)n1 | {
"ESOL (logS)": -5.004203200000001,
"LogP": 2.6514000000000006,
"Molecular Weight": 269.326,
"QED": 0.8703051317371113
} | C10H8FN3OS2 | ['[11*]SC', '[14*]c1nsc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[11*]SC', '[14*]c1nsc([14*])n1', ['11', '14']]] |
CC(C)(C)NS(=O)(=O)c1ccccc1CNCc1cccs1 | {
"ESOL (logS)": -7.944948600000001,
"LogP": 3.114700000000001,
"Molecular Weight": 338.49800000000005,
"QED": 0.8507008841649315
} | C16H22N2O2S2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']]] |
CC(C)(c1ccccc1)c1nc2c(C(F)(F)F)cccc2c(C(=O)O)c1O | {
"ESOL (logS)": -7.196624200000002,
"LogP": 4.983300000000003,
"Molecular Weight": 375.34600000000006,
"QED": 0.6771038352724746
} | C20H16F3NO3 | ['[8*]C([8*])(C)C', '[16*]c1ccccc1', '[14*]c1nc2c([16*])cccc2c([16*])c1O', '[8*]C(F)(F)F', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1nc2c([16*])cccc2c([16*])c1O', ['6', '16']], ['[8*]C([8*])(C)C', '[14*]c1nc2c([16*])cccc2c([16*])c1O', ['8', '14']], ['[8*]C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2c([16*])cccc2c([16*])c1O', ['8', '16']]] |
CC(C)C1CN(c2cc(N)nc(N)n2)CC1NS(C)(=O)=O | {
"ESOL (logS)": -3.8695030000000017,
"LogP": -0.348999999999998,
"Molecular Weight": 314.4150000000001,
"QED": 0.6928326108553097
} | C12H22N6O2S | ['[8*]C(C)C', '[5*]N1CC([15*])C([15*])C1', '[14*]c1cc(N)nc(N)n1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CC([15*])C([15*])C1', '[14*]c1cc(N)nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CC([15*])C([15*])C1', ['5', '15']], ['[8*]C(C)C', '[5*]N1CC([15*])C([15*])C1', ['8', '15']]] |
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 | {
"ESOL (logS)": -9.024106200000002,
"LogP": 3.0433000000000012,
"Molecular Weight": 400.4560000000001,
"QED": 0.6584930874392516
} | C20H20N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['... |
COc1ccc(F)c(NC(=O)NCCCn2cccn2)c1 | {
"ESOL (logS)": -7.109184799999999,
"LogP": 2.2425999999999995,
"Molecular Weight": 292.31399999999996,
"QED": 0.8023319844735304
} | C14H17FN4O2 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1ccc(C(=O)NCCc2ccc(O)cc2)cc1O | {
"ESOL (logS)": -5.5847528,
"LogP": 2.378720000000001,
"Molecular Weight": 271.31600000000003,
"QED": 0.7993021306632178
} | C16H17NO3 | ['[16*]c1ccc(C)c(O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(O)c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2occc2c1 | {
"ESOL (logS)": -7.920206800000004,
"LogP": 3.922900000000003,
"Molecular Weight": 523.0290000000005,
"QED": 0.4805260191546586
} | C29H31ClN2O5 | ['Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1ccc2occc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2occc2c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['... |
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1 | {
"ESOL (logS)": -8.521771400000002,
"LogP": 2.8679000000000006,
"Molecular Weight": 456.6120000000003,
"QED": 0.7237265491606202
} | C24H32N4O3S | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CC(OC(=O)c1ccc(F)cc1)C(=O)NC1CCCC1 | {
"ESOL (logS)": -5.7985022,
"LogP": 2.4298,
"Molecular Weight": 279.31100000000004,
"QED": 0.8611782670802327
} | C15H18FNO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[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']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CCS(=O)(=O)N1CCCC1c1ccccc1C | {
"ESOL (logS)": -5.062296,
"LogP": 2.4816200000000004,
"Molecular Weight": 253.367,
"QED": 0.8296193972229298
} | C13H19NO2S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1C'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1C', ['13', '16']]] |
C[NH+](C)C[C@@H]1COCCN1C(=O)c1c(F)cccc1Cl | {
"ESOL (logS)": -4.0256658000000005,
"LogP": 0.464600000000001,
"Molecular Weight": 301.769,
"QED": 0.8802821435318258
} | C14H19ClFN2O2+ | ['[5*][NH+](C)C', '[4*]C[8*]', '[5*]N1CCOC[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCOC[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCOC[C@H]1[13*]', ['8', '13']]] |
COc1ccccc1CNc1ncnc2c1cnn2-c1ccccn1 | {
"ESOL (logS)": -6.8563314,
"LogP": 2.831200000000001,
"Molecular Weight": 332.367,
"QED": 0.6053873615572836
} | C18H16N6O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ncc2c([14*])ncnc21', '[14*]c1ccccn1', ['9', '14']]] |
CCC(=O)N1CCCC(c2nccnc2Nc2nc(C)cc(C)n2)C1 | {
"ESOL (logS)": -6.176787400000001,
"LogP": 2.7430400000000006,
"Molecular Weight": 340.43100000000015,
"QED": 0.9211542155649781
} | C18H24N6O | ['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', '[14*]c1nccnc1[14*]', '[5*]N[5*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1Br | {
"ESOL (logS)": -5.718604600000001,
"LogP": 2.9495400000000007,
"Molecular Weight": 343.612,
"QED": 0.9318674175501334
} | C12H12BrClN4O | ['[9*]n1nc(C)c(Br)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Br)c1C', ['8', '9']]] |
COc1ccc(OCCOc2ccc(F)c(F)c2)c(N)c1 | {
"ESOL (logS)": -7.679209,
"LogP": 3.0134000000000007,
"Molecular Weight": 295.285,
"QED": 0.657234253645879
} | C15H15F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']]] |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CF)c2)CC1 | {
"ESOL (logS)": -12.081186800000003,
"LogP": 3.898900000000003,
"Molecular Weight": 448.5290000000002,
"QED": 0.5167705658648929
} | C25H31F3N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(C)(C)CF'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']], ['[8*]C(C)(C)CF', '[16*]c1cccc([1... |
O=c1c2ccccc2oc2ccc(-c3ccoc3)cc12 | {
"ESOL (logS)": -4.657942800000002,
"LogP": 4.206200000000003,
"Molecular Weight": 262.264,
"QED": 0.482570069220826
} | C17H10O3 | ['[16*]c1ccc2oc3ccccc3c(=O)c2c1', '[16*]c1ccoc1'] | [['[16*]c1ccc2oc3ccccc3c(=O)c2c1', '[16*]c1ccoc1', ['16', '16']]] |
O=C(NCCNS(=O)(=O)N1CCCCCC1)C1CC1 | {
"ESOL (logS)": -5.884776199999999,
"LogP": 0.22299999999999964,
"Molecular Weight": 289.401,
"QED": 0.6867842880323085
} | C12H23N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]NS(=O)(=O)N1CCCCCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]NS(=O)(=O)N1CCCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 | {
"ESOL (logS)": -9.3178409,
"LogP": 3.490870000000002,
"Molecular Weight": 553.6440000000002,
"QED": 0.212123353781309
} | C30H27N5O4S | ['[16*]c1cccc(C(=N)N)c1', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc(C(=N)N)c1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(... |
O=c1n(Cc2ccccc2)nc(C2CC2)n1-c1ccccc1 | {
"ESOL (logS)": -6.207005800000001,
"LogP": 2.9597000000000016,
"Molecular Weight": 291.354,
"QED": 0.7411542775336541
} | C18H17N3O | ['[9*]n1nc([14*])n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])n([9*])c1=O', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])n([9*])c1=O', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(C)c(C(=O)Nc2ccc(C#N)cn2)c(C)c1 | {
"ESOL (logS)": -4.6733884,
"LogP": 3.130840000000001,
"Molecular Weight": 265.316,
"QED": 0.9067372180915709
} | C16H15N3O | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(C#N)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']]] |
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