smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=c1c2ccccc2nc(NN=C2CCCCC2)n1Cc1ccccc1 | {
"ESOL (logS)": -7.183274800000001,
"LogP": 4.176800000000003,
"Molecular Weight": 346.434,
"QED": 0.7211613220234021
} | C21H22N4O | ['[9*]n1c(NN=C2CCCCC2)nc2ccccc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(NN=C2CCCCC2)nc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)Cc1c(C)sc2nc(-c3ncccn3)[nH]c(=O)c12 | {
"ESOL (logS)": -6.456697400000001,
"LogP": 3.3386200000000015,
"Molecular Weight": 314.41400000000004,
"QED": 0.8014445806996227
} | C16H18N4OS | ['[8*]CC(C)CC', '[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', '[14*]c1ncccn1'] | [['[8*]CC(C)CC', '[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', ['8', '16']], ['[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', '[14*]c1ncccn1', ['14', '14']]] |
Cc1nnc(NC(=O)C(C)NC(=O)OC(C)(C)C)s1 | {
"ESOL (logS)": -4.377291999999999,
"LogP": 1.6982199999999998,
"Molecular Weight": 286.35699999999997,
"QED": 0.881746711449541
} | C11H18N4O3S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']]] |
N#CC(C(=O)CCc1ccsc1)c1ccccn1 | {
"ESOL (logS)": -6.725119400000001,
"LogP": 2.952180000000001,
"Molecular Weight": 256.33000000000004,
"QED": 0.8260475312201587
} | C14H12N2OS | ['[8*]CCC(=O)C([8*])C#N', '[16*]c1ccsc1', '[14*]c1ccccn1'] | [['[8*]CCC(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']], ['[8*]CCC(=O)C([8*])C#N', '[16*]c1ccsc1', ['8', '16']]] |
Cn1nnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -4.6565788,
"LogP": -0.41169999999999973,
"Molecular Weight": 328.3790000000001,
"QED": 0.7125846959683404
} | C10H12N6O3S2 | ['[14*]c1nnnn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
N#Cc1cccnc1NCCN(CC(=O)O)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F | {
"ESOL (logS)": -10.754114400000002,
"LogP": 2.697680000000001,
"Molecular Weight": 518.4800000000002,
"QED": 0.3058819138201718
} | C26H20F2N6O4 | ['[14*]c1ncccc1C#N', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[1*]C([6*])=O', '[16*]c1cc([16*])c(F)c(F)c1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(F)c(F)c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1n... |
Cc1ccc(Cl)c([C@H]2C[C@@H]2CN)c1F.Cl | {
"ESOL (logS)": -4.799950400000002,
"LogP": 3.271520000000002,
"Molecular Weight": 250.14399999999998,
"QED": 0.8559621921414488
} | C11H14Cl2FN | ['[16*]c1c(Cl)ccc(C)c1F', '[15*][C@H]1C[C@@H]1[15*]', '[8*]CN', 'Cl'] | [['[8*]CN', '[15*][C@H]1C[C@@H]1[15*]', ['8', '15']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1c(Cl)ccc(C)c1F', ['15', '16']]] |
COC(=O)c1ccc(NC(=O)C23CCC(C2)C(C)(C)C3=O)cc1 | {
"ESOL (logS)": -5.4537608,
"LogP": 2.807100000000001,
"Molecular Weight": 315.369,
"QED": 0.6874522802174728
} | C18H21NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C | {
"ESOL (logS)": -4.672249400000002,
"LogP": 3.102400000000002,
"Molecular Weight": 257.377,
"QED": 0.8229569046870947
} | C17H23NO | ['[4*]CC=C', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C'] | [['[4*]CC=C', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C', ['4', '5']]] |
CCCc1noc(C2CCCCN2C(=O)c2ccoc2C)n1 | {
"ESOL (logS)": -6.424124000000002,
"LogP": 3.2909200000000025,
"Molecular Weight": 303.362,
"QED": 0.86624465787999
} | C16H21N3O3 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']]] |
Cc1ccc(F)cc1NCC(=O)Nc1ccc(C#N)cc1 | {
"ESOL (logS)": -6.1520292,
"LogP": 3.056400000000001,
"Molecular Weight": 283.306,
"QED": 0.905994799077564
} | C16H14FN3O | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
O=C(OCC(=O)N1CCOCC1)c1ccc(F)cc1Br | {
"ESOL (logS)": -4.9525364,
"LogP": 1.6037999999999997,
"Molecular Weight": 346.152,
"QED": 0.7806388044037412
} | C13H13BrFNO4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[16*]c1ccc(F)cc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Br', ['6', '16']]] |
CCCNc1nnc(-c2nnc3sccn23)s1 | {
"ESOL (logS)": -5.200057,
"LogP": 2.1311999999999998,
"Molecular Weight": 266.355,
"QED": 0.7831810882333904
} | C9H10N6S2 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1nnc2sccn12'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1nnc2sccn12', ['14', '14']]] |
COc1ccc(C(=O)CNC(=O)C(C)C)cc1C(C)(C)C | {
"ESOL (logS)": -6.939612200000001,
"LogP": 2.9476000000000013,
"Molecular Weight": 291.391,
"QED": 0.8485942150373151
} | C17H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[8*]C(C)(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
C#CCN1CCC(NC(=O)Nc2ccc(F)cc2)C1 | {
"ESOL (logS)": -4.458520999999999,
"LogP": 1.6547,
"Molecular Weight": 261.3,
"QED": 0.8126697573033005
} | C14H16FN3O | ['[4*]CC#C', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']]] |
O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)CCC(=O)C1O | {
"ESOL (logS)": -2.6852586000000005,
"LogP": 2.1427,
"Molecular Weight": 326.34800000000007,
"QED": 0.644848932329607
} | C19H18O5 | ['O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)CCC(=O)C1O'] | [] |
CC(C)NS(=O)(=O)c1ccc(-c2ccno2)s1 | {
"ESOL (logS)": -5.4091502,
"LogP": 2.0898000000000003,
"Molecular Weight": 272.351,
"QED": 0.9246522770625807
} | C10H12N2O3S2 | ['[4*]C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1ccno1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1ccno1', ['14', '14']]] |
CC1Oc2ccc(NC(=O)c3cnn(-c4ccccc4)n3)cc2NC1=O | {
"ESOL (logS)": -5.10854,
"LogP": 2.239,
"Molecular Weight": 349.3500000000001,
"QED": 0.7555648171487873
} | C18H15N5O3 | ['[16*]c1ccc2c(c1)NC(=O)C(C)O2', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Nc1ccc(O)c(C(=O)Nc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -4.367178200000001,
"LogP": 2.8801000000000005,
"Molecular Weight": 262.696,
"QED": 0.575355690583687
} | C13H11ClN2O2 | ['[16*]c1cc(N)ccc1O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(N)ccc1O', ['6', '16']]] |
CSc1ccc(/C=C2/C(C)=C(CC(=O)N(C)CCN(C)S(=O)(=O)c3ccc(C)cc3)c3cc(F)ccc32)cc1 | {
"ESOL (logS)": -13.739777200000006,
"LogP": 6.352920000000008,
"Molecular Weight": 564.7480000000002,
"QED": 0.284239236961696
} | C31H33FN2O3S2 | ['[11*]SC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)CC1=C(C)C(=[7*])c2ccc(F)cc21', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)CC1=C(C)C(=[7*])c2ccc(F)cc21', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)CC1=C(C)C(=[7*])c2ccc(F)cc21', ['7', '7']], ['[11*]SC', '[7*]=Cc... |
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCCC2)cc1 | {
"ESOL (logS)": -7.456749800000004,
"LogP": 3.6460000000000026,
"Molecular Weight": 444.4790000000004,
"QED": 0.7803964131691534
} | C19H23F3N4O3S | ['[14*]c1cc([14*])n(C)n1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
CCCCN1CC(C(=O)Nc2ccc(OC)cc2OC)CC1=O | {
"ESOL (logS)": -8.119678799999999,
"LogP": 2.2908999999999997,
"Molecular Weight": 320.3890000000001,
"QED": 0.8368109986274243
} | C17H24N2O4 | ['[8*]CCCC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[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', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CCCC', '[10*]N1CC([15*])CC1=O', ['8', '10... |
COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C | {
"ESOL (logS)": -4.852889399999999,
"LogP": 2.09654,
"Molecular Weight": 269.36599999999993,
"QED": 0.8438973570119359
} | C13H19NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', '[5*]N1CCCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['3', '16']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['5', '12']]] |
COc1ccccc1-c1nnc(SCC(=O)NC2CC2)n1C | {
"ESOL (logS)": -6.9647744000000005,
"LogP": 1.8613999999999995,
"Molecular Weight": 318.4020000000001,
"QED": 0.8234547039760897
} | C15H18N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCc1nnc(NC(=O)CCN2C(=O)COc3ccccc32)s1 | {
"ESOL (logS)": -6.307248,
"LogP": 1.8546999999999998,
"Molecular Weight": 332.385,
"QED": 0.9031755732863903
} | C15H16N4O3S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CCN1C(=O)COc2ccccc21'] | [['[1*]C(=O)CCN1C(=O)COc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Fc1ccc2c(c1)CN(Cc1cnc(N3CCOCC3)nc1)CC2 | {
"ESOL (logS)": -5.0327022,
"LogP": 2.0105999999999997,
"Molecular Weight": 328.39100000000013,
"QED": 0.8620855129109614
} | C18H21FN4O | ['[5*]N1CCc2ccc(F)cc2C1', '[4*]C[8*]', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCc2ccc(F)cc2C1', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
N#Cc1nc2cc(Br)cnc2nc1C#N | {
"ESOL (logS)": -2.0866505999999996,
"LogP": 1.53066,
"Molecular Weight": 260.054,
"QED": 0.7163489011682918
} | C9H2BrN5 | ['N#Cc1nc2cc(Br)cnc2nc1C#N'] | [] |
CC1CCCCC1N(C)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -9.1961166,
"LogP": 3.970900000000002,
"Molecular Weight": 432.00800000000015,
"QED": 0.6931058867607004
} | C24H34ClN3O2 | ['[15*]C1CCCCC1C', '[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1C', ['5', '15']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1', ['7', '7']]] |
COC1CCN(C(=O)c2cc3ccccc3o2)C2CCOC12 | {
"ESOL (logS)": -4.468576400000002,
"LogP": 2.4512,
"Molecular Weight": 301.34200000000016,
"QED": 0.8547467385294024
} | C17H19NO4 | ['[3*]OC', '[5*]N1CCC([15*])C2OCCC21', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C2OCCC21', ['1', '5']], ['[3*]OC', '[5*]N1CCC([15*])C2OCCC21', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
Cc1ccc(C(=O)OCc2nnc(C)s2)s1 | {
"ESOL (logS)": -4.8621504,
"LogP": 2.5734400000000006,
"Molecular Weight": 254.336,
"QED": 0.7898979512865126
} | C10H10N2O2S2 | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc(C)s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc(C)s1', ['8', '14']]] |
N#CCCCCS(=O)(=O)N1CCCC1C1CCCCC1 | {
"ESOL (logS)": -7.856913800000001,
"LogP": 3.054780000000002,
"Molecular Weight": 298.4520000000001,
"QED": 0.7080217770029783
} | C15H26N2O2S | ['[12*]S(=O)(=O)CCCCC#N', '[5*]N1CCCC1[13*]', '[15*]C1CCCCC1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)CCCCC#N', ['5', '12']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCCC1', ['13', '15']]] |
CC(C)c1ccc2c(c1O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O | {
"ESOL (logS)": -5.922549200000002,
"LogP": 4.610500000000004,
"Molecular Weight": 316.441,
"QED": 0.8373555502188352
} | C20H28O3 | ['[8*]C(C)C', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])c(O)c3CC[C@@H]12', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])c(O)c3CC[C@@H]12', ['6', '15']], ['[8*]C(C)C', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])c(O)c3CC[C@@H]12', ['8', '16']]] |
CN(CCc1cccc(Br)c1)CCN1CCCC1 | {
"ESOL (logS)": -7.979951400000001,
"LogP": 3.0192000000000014,
"Molecular Weight": 311.2670000000001,
"QED": 0.7966945301982491
} | C15H23BrN2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1cccc(Br)c1', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
Cn1c(=O)cc(Oc2nc(NCC(=O)O)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 | {
"ESOL (logS)": -8.566597999999999,
"LogP": 2.62758,
"Molecular Weight": 443.4230000000002,
"QED": 0.3879903479626314
} | C22H17N7O4 | ['[16*]c1cc(=O)n(C)c2ccccc12', '[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]CC(=O)O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(=O)n(C)c2ccccc12', ['3', '16']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', ... |
CC(C(=O)N1CCCN(C(=O)c2ccncc2)CC1)c1ccccc1 | {
"ESOL (logS)": -5.566696600000002,
"LogP": 2.559800000000001,
"Molecular Weight": 337.4230000000001,
"QED": 0.8648450183786102
} | C20H23N3O2 | ['[1*]C(=O)C([8*])C', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cc2cccc(C(=O)N[C@H]3CC[C@H](N4C(=O)OC(C)(C)[C@@H]4c4ccccc4)CC3)c2n1 | {
"ESOL (logS)": -8.062048200000003,
"LogP": 4.586400000000004,
"Molecular Weight": 446.5510000000002,
"QED": 0.6361617179605875
} | C26H30N4O3 | ['[16*]c1cccc2cn(C)nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[10*]N1C(=O)OC(C)(C)[C@@H]1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2cn(C)nc12', ['6', '16']], ['[10*]N1C(=O)OC(C)(C)[C@@H]1[13*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['10', '15']], ['[10*]N1C(=O)OC(C)(C)[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)c4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1 | {
"ESOL (logS)": -9.453173600000003,
"LogP": 4.077100000000003,
"Molecular Weight": 494.6130000000002,
"QED": 0.5384873870299857
} | C27H30N2O5S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[C@@H]1c2cc([16*])ccc2OC(C)(C)[C@H]1O', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[C@@H]1c2cc([16*])ccc2OC(C)(C)[C@H]1O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N[C@@H]1c2cc([16*])ccc2OC(C)(C)[C@H]1O', ['6', '16']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '1... |
CSc1n[nH]c2ncnc(Nc3ccc4c(c3)OCO4)c12 | {
"ESOL (logS)": -4.938925200000001,
"LogP": 2.5471000000000004,
"Molecular Weight": 301.33100000000013,
"QED": 0.718962469656261
} | C13H11N5O2S | ['[11*]SC', '[14*]c1ncnc2[nH]nc([14*])c12', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[5*]N[5*]', '[14*]c1ncnc2[nH]nc([14*])c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[11*]SC', '[14*]c1ncnc2[nH]nc([14*])c12', ['11', '14']]] |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O | {
"ESOL (logS)": -6.716018,
"LogP": -0.2059999999999989,
"Molecular Weight": 260.28999999999996,
"QED": 0.4776746766594925
} | C11H20N2O5 | ['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)C(=O)O'] | [['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
CCC1Sc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2NC1=O | {
"ESOL (logS)": -7.556282800000002,
"LogP": 4.272020000000002,
"Molecular Weight": 396.9210000000001,
"QED": 0.808597613682158
} | C17H17ClN2O3S2 | ['[8*]CC', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)C([13*])S2', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)C([13*])S2', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)C([13*])S2', ['8', '13']]] |
Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C(=O)N1CCCC1)C2 | {
"ESOL (logS)": -6.825782200000003,
"LogP": 2.418920000000001,
"Molecular Weight": 520.6230000000004,
"QED": 0.4926124294896401
} | C26H33FN2O6S | ['[16*]c1cc([16*])c(O)cc1C', '[13*][C@@H]1O[C@H]([13*])[C@@H](F)[C@H](O)[C@H]1O', '[8*]CO', '[8*]C[8*]', '[5*]N1CCc2sc([14*])cc2C1', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N1CCc2sc([14*])cc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](F)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[5*]N1CCc2sc([14*])cc2C1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cc([16*])c(O)cc1C', ['8', '16']], ['[13*][C@@H]1O[C@H]([13... |
Clc1ccc(OCCC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O | {
"ESOL (logS)": -11.089674800000003,
"LogP": 5.7485000000000035,
"Molecular Weight": 458.72900000000016,
"QED": 0.35951239418931447
} | C19H18Cl3N3O4 | ['[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]CCC([8*])C[8*]', '[9*]n1ccnc1', '[16*]c1ccc(Cl)cc1Cl', 'O=[N+]([O-])O'] | [['[3*]O[3*]', '[4*]CCC([8*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC([8*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]CCC([8*])C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Cc1nn(-c2ccccc2F)c2oc(=O)cc(C(F)(F)F)c12 | {
"ESOL (logS)": -4.4221390000000005,
"LogP": 3.4450200000000013,
"Molecular Weight": 312.2219999999999,
"QED": 0.6467006467086429
} | C14H8F4N2O2 | ['[9*]n1nc(C)c2c([16*])cc(=O)oc21', '[16*]c1ccccc1F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[9*]n1nc(C)c2c([16*])cc(=O)oc21', ['8', '16']], ['[9*]n1nc(C)c2c([16*])cc(=O)oc21', '[16*]c1ccccc1F', ['9', '16']]] |
C/C(=C\C(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -7.553663600000002,
"LogP": 3.7218000000000027,
"Molecular Weight": 322.4080000000001,
"QED": 0.6727315628024441
} | C20H22N2O2 | ['[5*]NC(=[7*])C', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[5*]NC(=[7*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[5*]NC(=[7*])C', '[6*]C(=O)C=[7*]', ['7', '7']]] |
O=C(COc1ccc(Cl)cc1)N1CCC(Oc2ccccc2)CC1 | {
"ESOL (logS)": -7.873065200000002,
"LogP": 3.788800000000003,
"Molecular Weight": 345.8260000000001,
"QED": 0.8272238964720999
} | C19H20ClNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
c1ccc(-c2nnc(CN3CCCSc4ccccc43)o2)cc1 | {
"ESOL (logS)": -6.4057802000000015,
"LogP": 4.239000000000003,
"Molecular Weight": 323.42100000000005,
"QED": 0.721011208255911
} | C18H17N3OS | ['[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N1CCCSc2ccccc21'] | [['[4*]C[8*]', '[5*]N1CCCSc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(N2CCC3(CCN(C(=O)c4ccnnc4)CC3)CC2)nn1 | {
"ESOL (logS)": -4.430767000000001,
"LogP": 2.0978199999999996,
"Molecular Weight": 352.4420000000002,
"QED": 0.8238540668417069
} | C19H24N6O | ['[14*]c1ccc(C)nn1', '[5*]N1CCC2(CC1)CCN([5*])CC2', '[1*]C([6*])=O', '[16*]c1ccnnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CCN([5*])CC2', ['1', '5']], ['[5*]N1CCC2(CC1)CCN([5*])CC2', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']]] |
C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3c(C)noc3C)cc2s1 | {
"ESOL (logS)": -10.401043600000003,
"LogP": 4.157740000000003,
"Molecular Weight": 432.5270000000002,
"QED": 0.31266909779249685
} | C19H20N4O4S2 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[1*]... |
CC(C)CN(CC(C)C)C(=O)c1ccc(CN2CCCC2=O)cc1 | {
"ESOL (logS)": -9.181742400000003,
"LogP": 3.563200000000003,
"Molecular Weight": 330.4720000000001,
"QED": 0.7667543772617114
} | C20H30N2O2 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc2nc3cc(Cl)ccc3c(NCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1 | {
"ESOL (logS)": -15.719068200000008,
"LogP": 7.307900000000008,
"Molecular Weight": 580.1760000000003,
"QED": 0.165548995550149
} | C35H38ClN5O | ['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['5', '16'... |
CC1CCN(C2CCN(S(=O)(=O)c3cccc(-c4ccccc4C(F)(F)F)c3)CC2)CC1 | {
"ESOL (logS)": -8.806889800000004,
"LogP": 5.257400000000006,
"Molecular Weight": 466.56900000000024,
"QED": 0.6174666668392997
} | C24H29F3N2O2S | ['[5*]N1CCC(C)CC1', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N1CCC(C)CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC(C)(O)CCc1ccc(C(=O)N2CC3CCCC3(CO)C2)cc1 | {
"ESOL (logS)": -6.918588200000001,
"LogP": 2.6247000000000007,
"Molecular Weight": 331.4560000000001,
"QED": 0.8717939525010064
} | C20H29NO3 | ['[8*]CCC(C)(C)O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC2CCCC2([15*])C1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CC2CCCC2([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CO', '[5*]N1CC2CCCC2([15*])C1', ['8', '15']], ['[8*]CCC(C)(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | {
"ESOL (logS)": -6.761066200000002,
"LogP": 2.967900000000001,
"Molecular Weight": 422.4660000000003,
"QED": 0.6948479767682635
} | C21H18N4O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2', ['10', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
O=C(COc1ccccc1CN1CCOC2(CCC2)C1)N1CCCC1 | {
"ESOL (logS)": -6.950522000000001,
"LogP": 2.4427000000000003,
"Molecular Weight": 344.45500000000015,
"QED": 0.8227667025717373
} | C20H28N2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCOC2(CCC2)C1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC2(CCC2)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)c1ccc(NC(=O)[C@@H](CC)n2c(=O)cc(C)c3ccccc32)cc1 | {
"ESOL (logS)": -8.885365600000002,
"LogP": 4.076420000000003,
"Molecular Weight": 392.4550000000001,
"QED": 0.6415128439062469
} | C23H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])CC', '[9*]n1c(=O)cc(C)c2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([8*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)[C@H]([8*])CC', '[9*]n1c(=O)cc(C)c2ccccc21', ['8', '9']]] |
Cc1nc(C(F)(F)F)ccc1C(=O)OCCN1CCCCCC1=O | {
"ESOL (logS)": -6.540843200000002,
"LogP": 2.9682200000000014,
"Molecular Weight": 344.33300000000025,
"QED": 0.7881544193794378
} | C16H19F3N2O3 | ['[14*]c1ccc([16*])c(C)n1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[4*]CC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c(C)n1', ['8', '14']]] |
CCCC(=O)O[C@@H]1[C@@H](O)C2(CCCCCCc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2 | {
"ESOL (logS)": -12.4818998,
"LogP": 1.101400000000001,
"Molecular Weight": 524.5190000000001,
"QED": 0.18219719478688956
} | C25H32O12 | ['[1*]C(=O)CCC', '[3*]O[3*]', '[13*]C1OC2([13*])OC([15*])([C@H]([15*])[C@H]2O)C1([15*])O', '[8*]CCCCCC[8*]', '[16*]c1ccccc1', '[6*]C(=O)O', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1OC2([13*])OC([15*])([C@H]([15*])[C@H]2O)C1([15*])O', ['3', '15']], ['[6*]C(=O)O', '[13*]C1OC2([13*])OC([15*])([C@H]([15*])[C@H]2O)C1([15*])O', ['6', '13']], ['[6*]C(=O)O', '[13*]C1OC2([13*])OC([15*])([C@H]([15*])[C@H]2O)C1([15*])O', ['6', '13']], ['[6*]C... |
COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC | {
"ESOL (logS)": -7.361655600000003,
"LogP": 3.8564200000000026,
"Molecular Weight": 418.4050000000002,
"QED": 0.4966199153255093
} | C23H18N2O6 | ['[3*]OC', '[10*]N1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([16*])c([16*])c1', '[14*]c1cc(C)on1', '[3*]OC'] | [['[3*]OC', '[10*]N1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[10*]N1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([16*])c([16*])c1', ['3', '16']], ['[10*]N1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([16*])c([16*])c1', '[14*]c1cc(C)on1', ['10', '14']]] |
COCCC1(C(=O)N2CCC(CO)C2)CCC1 | {
"ESOL (logS)": -5.4236721999999995,
"LogP": 1.0339999999999998,
"Molecular Weight": 241.33099999999993,
"QED": 0.7819798312825161
} | C13H23NO3 | ['[3*]OC', '[4*]CC[8*]', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]CC[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]CO', '[5*]N1CCC([15*])C1', ['8', '15']]] |
O=C1c2ccccc2C(=O)N1C/C=N/N=c1\scc(-c2ccc(Cl)cc2)n1-c1ccccc1 | {
"ESOL (logS)": -9.252730400000004,
"LogP": 5.0419000000000045,
"Molecular Weight": 472.9570000000001,
"QED": 0.23178409306621983
} | C25H17ClN4O2S | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]C/C=N/N=c1\\scc([14*])n1[9*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[8*]C/C=N/N=c1\\scc([14*])n1[9*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]C/C=N/N=c1\\scc([14*])n1[9*]', '[16*]c1ccccc1', ['9', '16']], ['[8*]C/C=N/N=c1\\scc([14*])n1[9*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1cnn(CC2CCCN2C(=O)c2cc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -5.583887600000001,
"LogP": 2.977620000000001,
"Molecular Weight": 308.385,
"QED": 0.8084910964531166
} | C18H20N4O | ['[9*]n1cc(C)cn1', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -10.882794400000002,
"LogP": 3.085820000000002,
"Molecular Weight": 446.56900000000013,
"QED": 0.5535227766890405
} | C23H30N2O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
CC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CCc2ccccc2N(C(C)C)C1=O | {
"ESOL (logS)": -9.879512000000002,
"LogP": 3.5050000000000026,
"Molecular Weight": 491.5100000000002,
"QED": 0.6207955848847589
} | C25H28F3N3O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F', '[5*]N[5*]', '[15*][C@@H]1CCc2ccccc2N(C(C)C)C1=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCc2ccccc2N(C(C)C)C1=O', ['5', '15']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1[1... |
CCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 | {
"ESOL (logS)": -7.870450000000002,
"LogP": 3.6960200000000025,
"Molecular Weight": 365.4770000000001,
"QED": 0.8790309505871069
} | C22H27N3O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
CC1CN(C(=O)c2ccccc2N2CCOCC2)CC1(O)C1CCC1 | {
"ESOL (logS)": -5.21779,
"LogP": 2.146299999999999,
"Molecular Weight": 344.4550000000001,
"QED": 0.9128164665512865
} | C20H28N2O3 | ['[5*]N1CC(C)C(O)(C2CCC2)C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)C(O)(C2CCC2)C1', ['1', '5']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccccc1C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 | {
"ESOL (logS)": -4.9635136000000015,
"LogP": 3.0826200000000012,
"Molecular Weight": 306.36500000000007,
"QED": 0.9266784418748157
} | C19H18N2O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc2c3c(c1)CC(=O)N3CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c3c(c1)CC(=O)N3CCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
CCCOC(=O)c1sc2nc(COC)nc(OC)c2c1C | {
"ESOL (logS)": -7.4568826,
"LogP": 2.721520000000001,
"Molecular Weight": 310.37500000000006,
"QED": 0.7640434555155793
} | C14H18N2O4S | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c2c(C)c([14*])sc2n1', '[4*]C[8*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1nc([14*])c2c(C)c([14*])sc2n1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c2c(C)c([14*])sc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c2c(C)c([14*])sc2n1', ['8', '14']]... |
O=C(OCC(F)(F)F)C1CCCN1C(=O)c1ccco1 | {
"ESOL (logS)": -4.855106,
"LogP": 1.9897,
"Molecular Weight": 291.225,
"QED": 0.7990679607417794
} | C12H12F3NO4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
O=C(NCC1CCOCC1)c1cccc2c(-c3cccnc3)coc12 | {
"ESOL (logS)": -6.855880200000002,
"LogP": 3.651200000000003,
"Molecular Weight": 336.391,
"QED": 0.7896956115022897
} | C20H20N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[16*]c1coc2c([16*])cccc12', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1coc2c([16*])cccc12', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[16*]c1coc2c([16*])cccc12', '[16*]c1cccnc1', ['16', '16']]] |
CCCCCCCCCCC1(C)OC(O)=C(CCCC)C1=O | {
"ESOL (logS)": -14.057013600000001,
"LogP": 5.835000000000005,
"Molecular Weight": 310.47800000000007,
"QED": 0.46086179993103354
} | C19H34O3 | ['[8*]CCCCCCCCCC', '[13*]C1(C)OC(O)=C(CCCC)C1=O'] | [['[8*]CCCCCCCCCC', '[13*]C1(C)OC(O)=C(CCCC)C1=O', ['8', '13']]] |
O=C(NCc1ccc(Cl)cc1Cl)c1ccc2[nH]ccc2n1 | {
"ESOL (logS)": -6.174920800000001,
"LogP": 3.7997000000000023,
"Molecular Weight": 320.17900000000003,
"QED": 0.7710388214752675
} | C15H11Cl2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[14*]c1ccc2[nH]ccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2[nH]ccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
COCCN1CCN(CC(=O)N(C)Cc2cccc(F)c2)CC1C | {
"ESOL (logS)": -7.7531798,
"LogP": 1.4365999999999999,
"Molecular Weight": 337.4390000000001,
"QED": 0.7542752791647116
} | C18H28FN3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCN([5*])C(C)C1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CNS(=O)(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -7.6575676,
"LogP": 0.3085999999999996,
"Molecular Weight": 500.5080000000002,
"QED": 0.39922433561012777
} | C23H21FN4O6S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C[8*]', '[1*]C(=O)C#Cc1cn([9*])c(=O)[nH]c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)C#Cc1cn([9*])c(=O)[nH]c1=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C[8*]', '[1*]C(=O)C#Cc1cn([9*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[12*]S(=O)(=O)c1ccc([1... |
CNC(=O)c1cccc(NC(=O)NCCc2cc3ccccc3o2)c1 | {
"ESOL (logS)": -7.224407800000002,
"LogP": 3.156600000000002,
"Molecular Weight": 337.379,
"QED": 0.6685883877397247
} | C19H19N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cc2ccccc2o1', ['8'... |
CC(C)CCN1C(=O)N=C2C(c3ccccn3)=NS[C@H]2C1=O | {
"ESOL (logS)": -5.912345200000001,
"LogP": 2.3504000000000005,
"Molecular Weight": 316.3860000000001,
"QED": 0.7991261382575602
} | C15H16N4O2S | ['[8*]CCC(C)C', '[10*]N1C(=O)N=C2C(c3ccccn3)=NS[C@H]2C1=O'] | [['[8*]CCC(C)C', '[10*]N1C(=O)N=C2C(c3ccccn3)=NS[C@H]2C1=O', ['8', '10']]] |
CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1(O)C3.Cl.Cl | {
"ESOL (logS)": -11.628927200000003,
"LogP": 4.641500000000006,
"Molecular Weight": 419.48100000000017,
"QED": 0.3768494522325525
} | C22H40Cl2N2O | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1(O)C3', 'Cl', 'Cl'] | [['[4*]CC=[7*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1(O)C3', ['5', '15']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', ['7', '7']]] |
CCOc1ccnc(N2CCN(C(=O)c3cn[nH]c3CC)CC2)n1 | {
"ESOL (logS)": -5.834046400000001,
"LogP": 1.1231999999999998,
"Molecular Weight": 330.39200000000017,
"QED": 0.8839443120404993
} | C16H22N6O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1[nH]ncc1[16*]', ['8', '14']]] |
CCCCCNC(=O)c1onc(-c2cccnc2)c1N | {
"ESOL (logS)": -6.9292528,
"LogP": 2.2388,
"Molecular Weight": 274.32400000000007,
"QED": 0.7876925880537067
} | C14H18N4O2 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1N', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[14*]c1noc([14*])c1N', '[16*]c1cccnc1', ['14', '16']]] |
Cc1nc(-c2cccc(OCC(=O)N(C)Cc3cnn(C)c3)c2)no1 | {
"ESOL (logS)": -7.078529799999999,
"LogP": 1.81592,
"Molecular Weight": 341.371,
"QED": 0.6795988952534707
} | C17H19N5O3 | ['[14*]c1noc(C)n1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[14*]c1noc(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COCc1cccc(NC(=O)NCCCc2c(C)noc2C)c1 | {
"ESOL (logS)": -8.60286,
"LogP": 3.192140000000002,
"Molecular Weight": 317.389,
"QED": 0.7689439024738437
} | C17H23N3O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1c(C)noc1C'] | [['[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']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]... |
CCOC(=O)c1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1 | {
"ESOL (logS)": -7.125109000000001,
"LogP": 4.153500000000002,
"Molecular Weight": 339.42,
"QED": 0.49204570144094517
} | C18H17N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc2[nH]ccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Fc1cccc(OCCn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc32)c1 | {
"ESOL (logS)": -9.436182800000001,
"LogP": 5.666000000000002,
"Molecular Weight": 407.19400000000013,
"QED": 0.510274150484909
} | C17H12Cl2F4N2O | ['[16*]c1cccc(F)c1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', '[8*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '9']], ['[8*]CC(F)(F)F', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '14']]] |
CSc1ccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1 | {
"ESOL (logS)": -8.294654800000004,
"LogP": 4.7204400000000035,
"Molecular Weight": 340.44800000000004,
"QED": 0.6836704739531646
} | C19H20N2O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCc1ccc(CN(C)c2ccc(-c3nc(COC)no3)cn2)nc1 | {
"ESOL (logS)": -8.471507800000001,
"LogP": 2.8718000000000012,
"Molecular Weight": 339.399,
"QED": 0.6547535216737765
} | C18H21N5O2 | ['[8*]CC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1ccc([16*])cn1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1... |
CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccs4)c(=O)n1c23 | {
"ESOL (logS)": -6.0142972000000015,
"LogP": 3.3449000000000018,
"Molecular Weight": 372.42100000000005,
"QED": 0.7406952135702675
} | C19H17FN2O3S | ['[16*]c1c(O)c2cc(F)cc3c2n(c1=O)C(C)CC3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)c2cc(F)cc3c2n(c1=O)C(C)CC3', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1nc(Nc2ccccc2)sc1C(=O)N(C)C | {
"ESOL (logS)": -5.1754296,
"LogP": 2.8969200000000015,
"Molecular Weight": 261.34999999999997,
"QED": 0.9236690601609496
} | C13H15N3OS | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
COc1ccc(C(=O)N(C)C(C)c2ccccc2)nn1 | {
"ESOL (logS)": -5.678776,
"LogP": 2.3184000000000005,
"Molecular Weight": 271.32,
"QED": 0.8559911226851595
} | C15H17N3O2 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CCCNC(=O)C(C)NC(=O)Nc1c(C)cccc1C(C)C | {
"ESOL (logS)": -7.831027000000001,
"LogP": 3.1546200000000013,
"Molecular Weight": 305.4220000000001,
"QED": 0.7553049945472019
} | C17H27N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[8*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[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*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8',... |
C=C/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 | {
"ESOL (logS)": -9.096973000000002,
"LogP": 4.384700000000002,
"Molecular Weight": 395.26000000000005,
"QED": 0.49556314840186966
} | C19H15BrN4O | ['[7*]=CC=C', '[7*]=CC(=O)C[8*]', '[14*]c1cc2c([14*])ncnc2cn1', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[7*]=CC=C', '[7*]=CC(=O)C[8*]', ['7', '7']], ['[7*]=CC(=O)C[8*]', '[14*]c1cc2c([14*])ncnc2cn1', ['8', '14']]] |
COc1ccc(NC(=O)COc2ccccc2)c(C)n1 | {
"ESOL (logS)": -6.4204404,
"LogP": 2.4161200000000003,
"Molecular Weight": 272.304,
"QED": 0.9076680318180371
} | C15H16N2O3 | ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(C)n1', ['5', '16']]] |
CCOc1ccc(Oc2c(F)cc(N)cc2F)cc1 | {
"ESOL (logS)": -6.535545800000001,
"LogP": 3.7380000000000013,
"Molecular Weight": 265.25899999999996,
"QED": 0.8563618220093714
} | C14H13F2NO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1c(F)cc(N)cc1F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(F)cc(N)cc1F', ['3', '16']]] |
CC(C)c1c(-c2ccc3c(c2)cc(CN(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O | {
"ESOL (logS)": -7.3564896000000015,
"LogP": 3.122400000000001,
"Molecular Weight": 383.4480000000001,
"QED": 0.6287278183232696
} | C21H25N3O4 | ['[8*]C(C)C', '[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', '[14*]c1cc2cc([16*])ccc2n1C', '[4*]C[8*]', '[5*]N(C)C', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[6*]C(=O)O', '[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc2cc([16*])ccc2n1C', ['8', '14']], ['[8*]C(C)C', '[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', ['8', '16']], ['[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', '[14*]c1cc2cc([16*])ccc2n1C', ['14', '16']]] |
CN1CCN(C(=O)c2cccc(Nc3nnc(-c4cc(C#N)cs4)o3)c2)CC1 | {
"ESOL (logS)": -6.416269400000001,
"LogP": 2.800980000000001,
"Molecular Weight": 394.46000000000015,
"QED": 0.7263729646811823
} | C19H18N6O2S | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cc(C#N)cs1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cc(C#N)cs1', ['14', '14']]] |
COc1ccc(C(O)CNC(=O)Nc2cccc(F)c2F)cc1 | {
"ESOL (logS)": -6.924283200000001,
"LogP": 2.828500000000001,
"Molecular Weight": 322.31100000000004,
"QED": 0.7925873331845175
} | C16H16F2N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)C3CCCCC3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C | {
"ESOL (logS)": -19.5812206,
"LogP": 7.89220000000001,
"Molecular Weight": 860.1829999999995,
"QED": 0.12537022947220203
} | C49H81NO11 | ['[8*][C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@@H]([8*])C', '[13*][C@@H]1O[C@@H]([13*])CC[C@@H]1C', '[8*][C@@H](CC)C(=O)O', '[13*][C@H]1O[C@]2(C=C[C@H]([15*])[C@]3(CC[C@@](C)([C@H]4CC[C@@]([15*])(O)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1O[C@]2(C=C[C@H]([15*])[C@]3(CC[C@@](C)([C@H]4CC[C@@]([15*])(O)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*][C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@@H]([8*])C', '[13*][C@H]1O[C@]2(C=C[C@H]([15*... |
Clc1ccc2c(c1Cl)OC(C1=NCCN1)C2 | {
"ESOL (logS)": -3.358262,
"LogP": 2.2985999999999995,
"Molecular Weight": 257.12,
"QED": 0.8370047247283005
} | C11H10Cl2N2O | ['Clc1ccc2c(c1Cl)OC(C1=NCCN1)C2'] | [] |
Nc1ccc(OCC(=O)N2CCCc3ccccc32)c(F)c1 | {
"ESOL (logS)": -5.4007076000000005,
"LogP": 2.7661000000000016,
"Molecular Weight": 300.333,
"QED": 0.8868222999947295
} | C17H17FN2O2 | ['[16*]c1ccc(N)cc1F', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1F', ['3', '16']]] |
Cc1cc(=O)c(OCC(=O)Nc2cccnc2)co1 | {
"ESOL (logS)": -4.8747974,
"LogP": 1.3607199999999997,
"Molecular Weight": 260.249,
"QED": 0.8971691911383896
} | C13H12N2O4 | ['[16*]c1coc(C)cc1=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1coc(C)cc1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
COc1cccc(NC(=O)C(=O)NCCCN2CCCC2=O)c1 | {
"ESOL (logS)": -6.344350199999999,
"LogP": 0.7623999999999993,
"Molecular Weight": 319.36100000000005,
"QED": 0.5985164523417039
} | C16H21N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
CC(C)c1nnc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)s1 | {
"ESOL (logS)": -5.765406800000001,
"LogP": 2.1258,
"Molecular Weight": 347.4440000000002,
"QED": 0.8558229255967219
} | C16H21N5O2S | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCCC2', ['8', '9']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
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