smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1Cl | {
"ESOL (logS)": -6.790593000000001,
"LogP": 3.6679200000000023,
"Molecular Weight": 334.807,
"QED": 0.8960172115432534
} | C16H19ClN4O2 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cc(Br)ccc1NC(=O)Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O | {
"ESOL (logS)": -10.369261400000003,
"LogP": 4.361120000000003,
"Molecular Weight": 613.5090000000004,
"QED": 0.3492493302932999
} | C28H26BrFN4O4S | ['[16*]c1ccc(Br)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(S([12*])(=O)=O)c2ccccc2c1=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc(S([12*])(=O)=O)c2ccccc2c1=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(S([12*])(=O)=O)c2ccccc2c1=O', ['8', '9']]] |
B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O | {
"ESOL (logS)": -7.844273000000001,
"LogP": -1.1554000000000006,
"Molecular Weight": 547.1250000000002,
"QED": 0.09377830118162182
} | C12H21BN5O11P3S | ['[3*]O[P@@](B)(=O)OP(=O)(O)CP(=O)(O)O', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)nc([14*])nc21', '[11*]SC'] | [['[3*]O[P@@](B)(=O)OP(=O)(O)CP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)nc([14*])nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[11*]SC', '[9*]n1cnc2c(N)nc([14*])nc21', ['11', '14']]] |
CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1 | {
"ESOL (logS)": -8.215851400000002,
"LogP": 3.3656000000000015,
"Molecular Weight": 335.40700000000004,
"QED": 0.7509373640933561
} | C20H21N3O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
CCCCCCOc1cc(NC(=O)Cc2cccnc2)ccc1N(C)S(C)(=O)=O | {
"ESOL (logS)": -12.464342400000003,
"LogP": 3.617700000000003,
"Molecular Weight": 419.54700000000014,
"QED": 0.5621338787544641
} | C21H29N3O4S | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccnc1', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[... |
CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -7.8714708,
"LogP": 2.4771800000000006,
"Molecular Weight": 391.4270000000001,
"QED": 0.7628498711342068
} | C22H21N3O4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[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*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*... |
CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 | {
"ESOL (logS)": -7.488245200000002,
"LogP": 4.825600000000004,
"Molecular Weight": 308.406,
"QED": 0.7500858666526665
} | C18H16N2OS | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC1Cc2ccccc2N1CCNC(=O)N(C)Cc1ccccn1 | {
"ESOL (logS)": -6.9721996,
"LogP": 2.674200000000001,
"Molecular Weight": 324.42799999999994,
"QED": 0.9197441099694416
} | C19H24N4O | ['[5*]N1c2ccccc2CC1C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[4*]', '[5*]N1c2ccccc2CC1C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(CCNC(=O)c2cc(F)ccc2[N+](=O)[O-])cc1OC | {
"ESOL (logS)": -8.499514000000001,
"LogP": 2.723600000000001,
"Molecular Weight": 348.3300000000001,
"QED": 0.6135983827502842
} | C17H17FN2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1[N+](=O)[O-]', '[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1[N+](=O)[O-]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]... |
CCn1ccc2c(cnc3c(-c4ccccc4)c(C)nn32)c1=O | {
"ESOL (logS)": -4.7918862,
"LogP": 3.0395200000000013,
"Molecular Weight": 304.35300000000007,
"QED": 0.5717598610086074
} | C18H16N4O | ['[8*]CC', '[9*]n1ccc2c(cnc3c([16*])c(C)nn32)c1=O', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1ccc2c(cnc3c([16*])c(C)nn32)c1=O', ['8', '9']], ['[9*]n1ccc2c(cnc3c([16*])c(C)nn32)c1=O', '[16*]c1ccccc1', ['16', '16']]] |
COc1c(O)ccc2c1C(c1cnc(C)cn1)NCC2 | {
"ESOL (logS)": -3.6328055999999997,
"LogP": 1.7343199999999996,
"Molecular Weight": 271.32000000000005,
"QED": 0.8704664478758649
} | C15H17N3O2 | ['[3*]OC', '[16*]c1c(O)ccc2c1C(c1cnc(C)cn1)NCC2'] | [['[3*]OC', '[16*]c1c(O)ccc2c1C(c1cnc(C)cn1)NCC2', ['3', '16']]] |
O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -7.462679800000002,
"LogP": 4.294600000000003,
"Molecular Weight": 358.23900000000003,
"QED": 0.6401617130502076
} | C17H16BrN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[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*]c1ccc(Br)cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCOc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1 | {
"ESOL (logS)": -9.498428200000001,
"LogP": 2.9590000000000014,
"Molecular Weight": 387.46100000000007,
"QED": 0.5812948203783004
} | C19H21N3O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O'] | [['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O', ['8', '9']]] |
CC(C)(C)c1cc(C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(F)c(F)c2)n1 | {
"ESOL (logS)": -11.954393400000004,
"LogP": 5.133600000000005,
"Molecular Weight": 562.6170000000003,
"QED": 0.2367271831973025
} | C31H32F2N4O4 | ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', '[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', ['5', '16']], ['[1*]C(=O)C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*... |
CCN(C)c1ccc(C(=O)Nc2ncccc2C)cc1 | {
"ESOL (logS)": -6.157962200000002,
"LogP": 3.0984200000000017,
"Molecular Weight": 269.348,
"QED": 0.9273002960681839
} | C16H19N3O | ['[4*]CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 | {
"ESOL (logS)": -10.189460400000002,
"LogP": 3.124200000000002,
"Molecular Weight": 654.7120000000002,
"QED": 0.13398684541764566
} | C38H38O10 | ['[13*]C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5([15*])[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](C)[C@@H]([15*])[C@]3(C(=C)C)O2', '[16*]c1ccccc1', '[8*]CO', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5([15*])[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](C)[C@@H]([15*])[C@]3(C(=C)C)O2', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CO', '[13*]C12O... |
CC(C)(C)n1ncc2c1N=C(O)CC2c1c(F)cccc1F | {
"ESOL (logS)": -4.754170600000001,
"LogP": 4.039900000000003,
"Molecular Weight": 305.328,
"QED": 0.8641356669755619
} | C16H17F2N3O | ['[8*]C(C)(C)C', '[9*]n1ncc2c1N=C(O)CC2c1c(F)cccc1F'] | [['[8*]C(C)(C)C', '[9*]n1ncc2c1N=C(O)CC2c1c(F)cccc1F', ['8', '9']]] |
CC(=O)Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1 | {
"ESOL (logS)": -5.5815208,
"LogP": 1.9402,
"Molecular Weight": 315.35400000000004,
"QED": 0.874532317594085
} | C15H13N3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)nc(C)c1Cl | {
"ESOL (logS)": -6.0461632000000005,
"LogP": 2.7507400000000004,
"Molecular Weight": 437.9350000000002,
"QED": 0.6264203777717812
} | C22H24ClN7O | ['[14*]c1nc(C)c(Cl)c(C)n1', '[5*]N1CC2CN([5*])CC2C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[14*]c1ncn(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CC2CN([5*])CC2C1', ['1', '5']], ['[5*]N1CC2CN([5*])CC2C1', '[14*]c1nc(C)c(Cl)c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1ncn(C)n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1C(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.083167000000001,
"LogP": 2.0859,
"Molecular Weight": 402.7500000000001,
"QED": 0.45572580955539693
} | C17H11ClN4O6 | ['[10*]N1C(=O)NC(=O)C([15*])C1=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[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', '[10*]N1C(=O)NC(=O)C([15*])C1=O', ['6', '15']], ['[10*]N1C(=O)NC(=O)C([15*])C1=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['10', '16']]] |
Cc1ccnc(NCc2nc3cc(C)c(C)cc3[nH]2)n1 | {
"ESOL (logS)": -5.142347,
"LogP": 2.8902600000000005,
"Molecular Weight": 267.336,
"QED": 0.7654237644404925
} | C15H17N5 | ['[14*]c1nccc(C)n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2cc(C)c(C)cc2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccc(C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2cc(C)c(C)cc2[nH]1', ['8', '14']]] |
COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3F)C=C1C(C)=O)C2=O | {
"ESOL (logS)": -9.822378200000003,
"LogP": 5.088100000000005,
"Molecular Weight": 419.49600000000015,
"QED": 0.6545137772301977
} | C26H26FNO3 | ['[3*]OC', '[15*]C1CCc2cc([16*])ccc2C1=O', '[8*]C[8*]', '[5*]N1C=CC([15*])C(C(C)=O)=C1', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[15*]C1CCc2cc([16*])ccc2C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N1C=CC([15*])C(C(C)=O)=C1', ['4', '5']], ['[8*]C[8*]', '[15*]C1CCc2cc([16*])ccc2C1=O', ['8', '15']], ['[8*]C[8*]', '[5*]N1C=CC([15*])C(C(C)=O)=C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1c(F)cc(NC(=O)c2cnc(C3CCCO3)s2)cc1F | {
"ESOL (logS)": -6.740407200000002,
"LogP": 3.5337000000000023,
"Molecular Weight": 340.351,
"QED": 0.9248279267713077
} | C15H14F2N2O3S | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Cc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)cc1 | {
"ESOL (logS)": -10.073749600000003,
"LogP": 3.7726200000000034,
"Molecular Weight": 495.6450000000004,
"QED": 0.5404482642762739
} | C27H33N3O4S | ['[16*]c1ccc(C)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)c([16*])cn2C', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)c([16*])cn2C', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)c([16*])cn2C', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc... |
Cc1cccc(-c2nc3cc(-c4nc5cc(C#N)ccc5[nH]4)ccc3[nH]2)c1 | {
"ESOL (logS)": -6.276840400000003,
"LogP": 4.953300000000003,
"Molecular Weight": 349.39700000000005,
"QED": 0.4727993503099082
} | C22H15N5 | ['[16*]c1cccc(C)c1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1nc2cc(C#N)ccc2[nH]1'] | [['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1cccc(C)c1', ['14', '16']], ['[14*]c1nc2cc(C#N)ccc2[nH]1', '[14*]c1nc2cc([16*])ccc2[nH]1', ['14', '16']]] |
CC(CO)C(C)NC(=O)Nc1ccc(C(=O)NC2CC2)cc1 | {
"ESOL (logS)": -6.7931796,
"LogP": 1.7171999999999998,
"Molecular Weight": 305.3780000000001,
"QED": 0.6447830808856891
} | C16H23N3O3 | ['[4*]C(C)C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', ... |
CC(=O)Nc1ccc(C)cc1OCc1nc2ccccc2o1 | {
"ESOL (logS)": -6.621601800000001,
"LogP": 3.6736200000000023,
"Molecular Weight": 296.326,
"QED": 0.7974278531452899
} | C17H16N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
Nc1ccccc1OCCc1nc(-c2cccs2)cs1 | {
"ESOL (logS)": -7.586467800000001,
"LogP": 4.075300000000002,
"Molecular Weight": 302.424,
"QED": 0.7225539203017891
} | C15H14N2OS2 | ['[16*]c1ccccc1N', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
C=CCOCCCC(=O)Nc1cnc2ccccc2n1 | {
"ESOL (logS)": -7.979377,
"LogP": 2.551100000000001,
"Molecular Weight": 271.32000000000005,
"QED": 0.6206170468560039
} | C15H17N3O2 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']]] |
COc1c(CNCc2ccccc2CO)c(C)nn1C | {
"ESOL (logS)": -6.482291,
"LogP": 1.51922,
"Molecular Weight": 275.35200000000003,
"QED": 0.8389357614902376
} | C15H21N3O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CO'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C1C=CC(CC(=O)c2ccc3ccccc3c2)O1 | {
"ESOL (logS)": -5.249413800000001,
"LogP": 2.8942000000000014,
"Molecular Weight": 252.26900000000003,
"QED": 0.6228210592832264
} | C16H12O3 | ['[13*]C1C=CC(=O)O1', '[6*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[13*]C1C=CC(=O)O1', ['8', '13']]] |
CSC(=Cc1cccc[n+]1C)SC.[I-] | {
"ESOL (logS)": -3.7413403999999995,
"LogP": -0.4604999999999999,
"Molecular Weight": 339.26699999999994,
"QED": 0.5420472689925938
} | C10H14INS2 | ['CSC(=Cc1cccc[n+]1C)SC', '[I-]'] | [] |
CCO/N=C/Nc1cccc(CC)c1 | {
"ESOL (logS)": -6.1976654,
"LogP": 2.6407000000000007,
"Molecular Weight": 192.26199999999997,
"QED": 0.4417843283060535
} | C11H16N2O | ['[4*]CC', '[3*]O/N=C/N[5*]', '[16*]c1cccc([16*])c1', '[8*]CC'] | [['[3*]O/N=C/N[5*]', '[4*]CC', ['3', '4']], ['[3*]O/N=C/N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3NC(c3ccccc3Cl)C2SC1/C=C/c1ccccc1 | {
"ESOL (logS)": -14.198235,
"LogP": 8.96092,
"Molecular Weight": 676.2670000000002,
"QED": 0.16038439550605005
} | C37H30ClN5O2S2 | ['[14*]c1scc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[6*]C(=O)NN1C2=Nc3ccccc3NC([13*])C2SC1C=[7*]', '[16*]c1ccccc1Cl', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1scc(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)NN1C2=Nc3ccccc3NC([13*])C2SC1C=[7*]', '[14*]c1scc(C)c1[16*]', ['6', '16']], ['[6*]C(=O)NN1C2=Nc3ccccc3NC([13*])C2SC1C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[6*]C... |
CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(Cl)cc2n1CCOCCO | {
"ESOL (logS)": -12.623774400000006,
"LogP": 5.787700000000005,
"Molecular Weight": 495.4070000000003,
"QED": 0.2879091148027155
} | C22H21Cl2FN4O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '9']], ['[4*]C([8*])C', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '14']], ['[14*]c1csc([1... |
CCCS(=O)(=O)Nc1ccc(C#CCCO)cc1F | {
"ESOL (logS)": -6.057227,
"LogP": 1.7113000000000003,
"Molecular Weight": 285.34,
"QED": 0.809408961324714
} | C13H16FNO3S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[16*]c1ccc(C#CCCO)cc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C#CCCO)cc1F', ['5', '16']]] |
O=C(NCCCCl)Nc1ccc(I)cc1 | {
"ESOL (logS)": -6.6173792,
"LogP": 3.0416000000000007,
"Molecular Weight": 338.576,
"QED": 0.49442154251128134
} | C10H12ClIN2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCCl', '[5*]N[5*]', '[16*]c1ccc(I)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1', ['5', '16']]] |
CCc1cccc(NC(=O)NC2CCCC2C(=O)OC)c1 | {
"ESOL (logS)": -5.978936600000001,
"LogP": 2.712200000000001,
"Molecular Weight": 290.363,
"QED": 0.8378062898029577
} | C16H22N2O3 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1[15*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[8*]CC', '[16*]c1cccc([16*])c1', [... |
CCc1ncnc(N2CCc3cc(OC)c(OC)cc3C2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -6.735498400000001,
"LogP": 2.9959000000000007,
"Molecular Weight": 415.4970000000002,
"QED": 0.6556857409253852
} | C24H25N5O2 | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[5*]N1CCc2cc([16*])c([16*])cc2C1', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['5', '14']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']]] |
O=C(O)c1cn2c(cnc3ccccc32)n1 | {
"ESOL (logS)": -2.5676562,
"LogP": 1.5806999999999998,
"Molecular Weight": 213.19600000000003,
"QED": 0.6659481860929458
} | C11H7N3O2 | ['[6*]C(=O)O', '[14*]c1cn2c(cnc3ccccc32)n1'] | [['[6*]C(=O)O', '[14*]c1cn2c(cnc3ccccc32)n1', ['6', '14']]] |
CC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 | {
"ESOL (logS)": -6.962842600000002,
"LogP": 3.787700000000002,
"Molecular Weight": 350.41800000000006,
"QED": 0.7512126318064705
} | C21H22N2O3 | ['[13*]C1OCC([15*])(C)CO1', '[8*]CO', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CO', '[13*]C1OCC([15*])(C)CO1', ['8', '15']], ['[13*]C1OCC([15*])(C)CO1', '[14*]c1nc([14*])c([14*])[nH]1', ['13', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC1=CC(C)=NC(=O)C1S(=O)(=O)c1ccc(CC(C)C)cc1 | {
"ESOL (logS)": -6.456565200000002,
"LogP": 2.974800000000002,
"Molecular Weight": 319.42600000000004,
"QED": 0.8567940805135127
} | C17H21NO3S | ['[16*]c1ccc(S(=O)(=O)C2C(=O)N=C(C)C=C2C)cc1', '[8*]CC(C)C'] | [['[8*]CC(C)C', '[16*]c1ccc(S(=O)(=O)C2C(=O)N=C(C)C=C2C)cc1', ['8', '16']]] |
C[N+](C)(C)c1ccc(-c2ccc3c(-c4ccc(-c5ccccc5)cc4)cccc3c2)cc1 | {
"ESOL (logS)": -10.433971400000004,
"LogP": 8.037500000000007,
"Molecular Weight": 414.57200000000006,
"QED": 0.26105239154972326
} | C31H28N+ | ['[5*][N+](C)(C)C', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c([16*])cccc2c1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[5*][N+](C)(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2c([16*])cccc2c1', ['16', '16']], ['[16*]c1ccc2c([16*])cccc2c1', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)C[C@H]1[C@@H](OCc2ccccc2)COS(=O)N1[C@H](C)c1ccccc1 | {
"ESOL (logS)": -10.159697000000001,
"LogP": 4.658600000000004,
"Molecular Weight": 387.5450000000001,
"QED": 0.6935800533291122
} | C22H29NO3S | ['[8*]CC(C)C', '[5*]N1[C@@H]([13*])[C@@H]([15*])COS1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1[C@@H]([13*])[C@@H]([15*])COS1=O', ['3', '15']], ['[4*][C@@H]([8*])C', '[5*]N1[C@@H]([13*])[C@@H]([15*])COS1=O', ['4', '5']], ['[8*]CC(C)C', '[5*]N1[C@@H]([13*])[C@@H]([15*])COS1=O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@@H]([8*... |
COCCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1 | {
"ESOL (logS)": -9.265558000000002,
"LogP": 3.275800000000001,
"Molecular Weight": 426.4200000000001,
"QED": 0.6267663995730441
} | C18H17F3N4O3S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cc([14*])nn1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['9', '16'... |
CC(C)Cn1c(C(C)NC(=O)c2ccncc2)nc2ccccc21 | {
"ESOL (logS)": -7.463283400000002,
"LogP": 3.5783000000000023,
"Molecular Weight": 322.41200000000003,
"QED": 0.7808529852310381
} | C19H22N4O | ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1ccc2c(c1)cc(C(N)=O)n2-c1cccc(CCC(=O)O)c1 | {
"ESOL (logS)": -7.133319400000001,
"LogP": 3.0550200000000016,
"Molecular Weight": 322.36400000000003,
"QED": 0.7567885519931494
} | C19H18N2O3 | ['[9*]n1c([14*])cc2cc(C)ccc21', '[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[8*]CCC(=O)O'] | [['[6*]C(N)=O', '[9*]n1c([14*])cc2cc(C)ccc21', ['6', '14']], ['[8*]CCC(=O)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c([14*])cc2cc(C)ccc21', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1ccc(SCC(=O)Nc2cccc(CO)c2)cc1 | {
"ESOL (logS)": -7.0191964,
"LogP": 3.2181200000000008,
"Molecular Weight": 287.384,
"QED": 0.8301740100055124
} | C16H17NO2S | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
O=C1NC(=O)C(c2ccc(O)c([N+](=O)[O-])c2)=C1c1ccc(O)cc1 | {
"ESOL (logS)": -4.4799527999999995,
"LogP": 1.5731999999999993,
"Molecular Weight": 326.264,
"QED": 0.4457957579373692
} | C16H10N2O6 | ['O=C1NC(=O)C(c2ccc(O)c([N+](=O)[O-])c2)=C1c1ccc(O)cc1'] | [] |
CC(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl | {
"ESOL (logS)": -3.8876939999999998,
"LogP": -0.00560000000000016,
"Molecular Weight": 271.81,
"QED": 0.5791805491361105
} | C10H22ClNO3S | ['[4*]C(C)C', '[11*]S[11*]', '[4*]CC[8*]', '[13*][C@H]1NC[C@@H](O)[C@H](O)[C@H]1O', 'Cl'] | [['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[13*][C@H]1NC[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1 | {
"ESOL (logS)": -7.749592800000004,
"LogP": 4.707700000000004,
"Molecular Weight": 362.5390000000002,
"QED": 0.7914217691700558
} | C20H30N2O2S | ['[9*]n1c([14*])nc2cc(S(=O)(=O)CC)ccc21', '[8*]C(C)(C)C', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cc(S(=O)(=O)CC)ccc21', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1c([14*])nc2cc(S(=O)(=O)CC)ccc21', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1nnc2n1CCN(C(=O)c1ccc(-n3cccn3)c(F)c1)C2 | {
"ESOL (logS)": -3.9346886000000008,
"LogP": 1.56732,
"Molecular Weight": 326.3350000000001,
"QED": 0.7166801351749271
} | C16H15FN6O | ['[5*]N1CCn2c(C)nnc2C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c(C)nnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
COc1ccc(CCNC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC | {
"ESOL (logS)": -12.586424800000003,
"LogP": 3.803300000000003,
"Molecular Weight": 462.9590000000002,
"QED": 0.41500613873748254
} | C21H23ClN4O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1'... |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | {
"ESOL (logS)": -5.537872400000001,
"LogP": 2.2205000000000004,
"Molecular Weight": 420.47700000000015,
"QED": 0.6793070532025509
} | C23H29FO6 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[15*]C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[15*]C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C', ['6', '15']]] |
CCCC1CN(S(C)(=O)=O)CC1Nc1ccc(C#N)cn1 | {
"ESOL (logS)": -5.9540498,
"LogP": 1.4252799999999997,
"Molecular Weight": 308.40700000000004,
"QED": 0.888888345579494
} | C14H20N4O2S | ['[8*]CCC', '[5*]N1CC([15*])C([15*])C1', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[14*]c1ccc(C#N)cn1'] | [['[5*]N1CC([15*])C([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CC([15*])C([15*])C1', ['5', '15']], ['[8*]CCC', '[5*]N1CC([15*])C([15*])C1', ['8', '15']]] |
CCc1cc2c(NCC(O)c3ccccc3)ncnc2s1 | {
"ESOL (logS)": -7.0757698000000016,
"LogP": 3.3992000000000013,
"Molecular Weight": 299.39900000000006,
"QED": 0.7578729435697805
} | C16H17N3OS | ['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C)CN(C(=O)Nc2cccc(OCc3cccnc3)c2)CCO1 | {
"ESOL (logS)": -6.667827200000002,
"LogP": 3.303300000000002,
"Molecular Weight": 341.4110000000001,
"QED": 0.9266327139749901
} | C19H23N3O3 | ['[5*]N1CCOC(C)(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(=O)N1CCC(C(=O)NCC2CN3CCCCC3CO2)C1 | {
"ESOL (logS)": -3.789651000000001,
"LogP": 0.22430000000000172,
"Molecular Weight": 309.41,
"QED": 0.8102840435414442
} | C16H27N3O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
COc1ccc(C)cc1NC(=O)C(C)S(=O)(=O)c1nccs1 | {
"ESOL (logS)": -6.613083800000001,
"LogP": 2.2610200000000003,
"Molecular Weight": 340.42600000000004,
"QED": 0.9022044011592294
} | C14H16N2O4S2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1nccs1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1nccs1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
O=C(Nc1cc(-c2ccccn2)nn1CCc1ccccc1)c1nc(C2CC2)ccc1Nc1cncnc1 | {
"ESOL (logS)": -12.261051400000005,
"LogP": 5.246100000000005,
"Molecular Weight": 502.5820000000002,
"QED": 0.28332585803694194
} | C29H26N8O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[14*]c1ccccn1', '[8*]CC[8*]', '[16*]c1ccccc1', '[14*]c1ccc([16*])c([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c([14*])n1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[8*]CC[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '9']]... |
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(NC(=O)C2CCCO2)cc1 | {
"ESOL (logS)": -8.6620228,
"LogP": 2.3560999999999988,
"Molecular Weight": 422.5290000000002,
"QED": 0.7166923081742629
} | C24H30N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ... |
Cn1nc(C(=O)NCc2cccc(Cl)c2)c2ccccc2c1=O | {
"ESOL (logS)": -5.347827200000001,
"LogP": 2.5169000000000006,
"Molecular Weight": 327.7710000000001,
"QED": 0.8036376712110186
} | C17H14ClN3O2 | ['[14*]c1nn(C)c(=O)c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(CSc1nnc2ccccn12)c1cc2ccccc2o1 | {
"ESOL (logS)": -6.4957850000000015,
"LogP": 3.4505000000000017,
"Molecular Weight": 309.3500000000001,
"QED": 0.4266632902385568
} | C16H11N3O2S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc2ccccn12', '[14*]c1cc2ccccc2o1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nnc2ccccn12', ['11', '14']]] |
COc1ccccc1OCC(=O)Nc1cc(NC(C)=O)ccc1F | {
"ESOL (logS)": -7.7148782,
"LogP": 2.810200000000001,
"Molecular Weight": 332.331,
"QED": 0.8526934652527536
} | C17H17FN2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])... |
C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCC)C(C)(OC(C)=O)CC(OC(=O)CCCC)C1(O)C2OC(=O)C1(C)O | {
"ESOL (logS)": -12.899840600000006,
"LogP": 3.1477000000000026,
"Molecular Weight": 622.7080000000005,
"QED": 0.14945936891137737
} | C32H46O12 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*]C1C(C)=C2C(C1[15*])C([15*])(C)CC([15*])C1(O)C2OC(=O)C1(C)O', '[3*]O[3*]', '[1*]C(=O)CCCC', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)CCCC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C(C)=C2C(C1[15*])C([15*])(C)CC([15*])C1(O)C2OC(=O)C1(C)O', ['3', '4']], ['[3*]O[3*]', '[15*]C1C(C)=C2C(C1[15*])C([15*])... |
Cn1cc(C(=O)Nc2ccc3oc(SCc4cccc(Cl)c4)nc3c2)c(C(F)(F)F)n1 | {
"ESOL (logS)": -9.612809400000003,
"LogP": 5.778100000000003,
"Molecular Weight": 466.87200000000007,
"QED": 0.37743727236712593
} | C20H14ClF3N4O2S | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]',... |
Cc1nc(C)c(CC(=O)NCCNc2cccnc2)s1 | {
"ESOL (logS)": -6.831646599999999,
"LogP": 1.9257399999999998,
"Molecular Weight": 290.392,
"QED": 0.7977671328341297
} | C14H18N4OS | ['[14*]c1sc(C)nc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']]] |
COc1ccccc1-c1ccc(C(C)(C)O)c(=O)n1C(C)C | {
"ESOL (logS)": -6.437879200000001,
"LogP": 3.332200000000002,
"Molecular Weight": 301.386,
"QED": 0.9420839544322835
} | C18H23NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])ccc([16*])c1=O', '[8*]C(C)(C)O', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(C)C', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']], ['[8*]C(C)(C)O', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '16']], ['[9*]n1c([14*])ccc([16*])c1=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O | {
"ESOL (logS)": -11.636132400000003,
"LogP": 4.332500000000002,
"Molecular Weight": 613.9770000000001,
"QED": 0.2827416580616035
} | C25H20ClF4N5O5S | ['[5*]NC', '[1*]C(=O)C(C)C[8*]', '[9*]n1cnc2ccc([16*])cc2c1=O', '[14*]c1ncc([16*])cc1[16*]', '[3*]OC(F)(F)F', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1Cl'] | [['[1*]C(=O)C(C)C[8*]', '[5*]NC', ['1', '5']], ['[3*]OC(F)(F)F', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1Cl', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[1*]C(=O)C(C)C[8*]', '[9*]n1cnc2ccc([16*])cc2c1=O', ['8', '9']], ['[9*]n1cnc2ccc([16*])cc2c1=O... |
O=C(NCC1CC2CCC1C2)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.5452826,
"LogP": 3.1308000000000016,
"Molecular Weight": 265.30299999999994,
"QED": 0.8934580153019018
} | C15H17F2NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC2CCC1C2', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
O=C(CCn1c(CO)nc2ccccc21)N1CC2C3CCC(C3)C2C1 | {
"ESOL (logS)": -6.101137800000001,
"LogP": 2.4232000000000005,
"Molecular Weight": 339.4390000000002,
"QED": 0.9306028047049177
} | C20H25N3O2 | ['[1*]C(=O)CC[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CO', '[5*]N1CC2C3CCC(C3)C2C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC2C3CCC(C3)C2C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1 | {
"ESOL (logS)": -4.1461334,
"LogP": 2.3235200000000003,
"Molecular Weight": 262.30899999999997,
"QED": 0.8589711263369738
} | C14H18N2O3 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CNc1snc(C)c1C(=O)NCc1cccnc1 | {
"ESOL (logS)": -5.1099742,
"LogP": 1.81822,
"Molecular Weight": 262.338,
"QED": 0.8816728494006022
} | C12H14N4OS | ['[5*]NC', '[14*]c1snc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1snc(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1snc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1nn(C)c(C)c1CC(=O)NC1(c2ccc(Cl)cc2)CCC1 | {
"ESOL (logS)": -6.753368600000002,
"LogP": 3.428440000000002,
"Molecular Weight": 331.84700000000015,
"QED": 0.9326346630470294
} | C18H22ClN3O | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2O)CC1 | {
"ESOL (logS)": -7.954070600000003,
"LogP": 3.270400000000002,
"Molecular Weight": 443.50300000000027,
"QED": 0.612443558674145
} | C26H25N3O4 | ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', ['8', '10']]] |
O=C(C[C@@H]1CCCCO1)N[C@]1(C(=O)[O-])CCOC1 | {
"ESOL (logS)": -3.3445276000000006,
"LogP": -1.0291999999999983,
"Molecular Weight": 256.27799999999996,
"QED": 0.694662831868211
} | C12H18NO5- | ['[1*]C(=O)C[8*]', '[13*][C@@H]1CCCCO1', '[5*]N[5*]', '[15*]C1([15*])CCOC1', '[6*]C(=O)[O-]'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCOC1', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[15*]C1([15*])CCOC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1CCCCO1', ['8', '13']]] |
COc1ccc(F)cc1C(=O)Nc1cnns1 | {
"ESOL (logS)": -4.4552026,
"LogP": 1.9381,
"Molecular Weight": 253.258,
"QED": 0.9074562617586311
} | C10H8FN3O2S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnns1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']]] |
O=c1[nH]cc(Cl)cc1C1NCCc2cccc(F)c21 | {
"ESOL (logS)": -3.5576018000000005,
"LogP": 2.4025000000000007,
"Molecular Weight": 278.71400000000006,
"QED": 0.8413171520902533
} | C14H12ClFN2O | ['O=c1[nH]cc(Cl)cc1C1NCCc2cccc(F)c21'] | [] |
CC(C)(C)OC(=O)N1CCCC1COCC(=O)c1ccco1 | {
"ESOL (logS)": -6.941436400000001,
"LogP": 2.878400000000002,
"Molecular Weight": 309.36199999999997,
"QED": 0.7822564860442619
} | C16H23NO5 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
Cc1nn(CCc2ccc3c(c2)oc(=O)n3C)c(C)c1N | {
"ESOL (logS)": -4.4882132,
"LogP": 1.7697399999999996,
"Molecular Weight": 286.335,
"QED": 0.7955156289425099
} | C15H18N4O2 | ['[9*]n1nc(C)c(N)c1C', '[8*]CC[8*]', '[16*]c1ccc2c(c1)oc(=O)n2C'] | [['[8*]CC[8*]', '[9*]n1nc(C)c(N)c1C', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['8', '16']]] |
CN(Cc1cc2ccccc2o1)C(=O)c1cn(C)nc1C(C)(C)C | {
"ESOL (logS)": -6.167234400000002,
"LogP": 3.7360000000000024,
"Molecular Weight": 325.4120000000001,
"QED": 0.736975283802984
} | C19H23N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc2ccccc2o1', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CN(Cc1ccccc1)C(=O)CN1CCc2ccccc21 | {
"ESOL (logS)": -6.1121512,
"LogP": 2.707700000000001,
"Molecular Weight": 280.3709999999999,
"QED": 0.8594636481493623
} | C18H20N2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1Cc2ccccc2C1NC(=O)CCCCc1cn[nH]n1 | {
"ESOL (logS)": -7.417354,
"LogP": 2.5672000000000006,
"Molecular Weight": 298.38999999999993,
"QED": 0.8052019186926519
} | C17H22N4O | ['[5*]NC1c2ccccc2CC1C', '[1*]C(=O)CCCC[8*]', '[14*]c1cn[nH]n1'] | [['[1*]C(=O)CCCC[8*]', '[5*]NC1c2ccccc2CC1C', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[14*]c1cn[nH]n1', ['8', '14']]] |
Cc1ccc(-n2cccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)n1 | {
"ESOL (logS)": -7.674793400000002,
"LogP": 3.1819200000000016,
"Molecular Weight": 407.4490000000001,
"QED": 0.6495613314772258
} | C22H22FN5O2 | ['[14*]c1nc(C)ccc1[16*]', '[9*]n1cccn1', '[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C2', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(F)cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)ccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[5*]N1C2CCC1C([15*])C2', ['8', '15']], ['[9*]n1cccn1', '[14*]c1nc(C)ccc1[16*]', ['9', '16']]] |
Cc1ccc(CNC(=O)C2CCC(CNc3nc(S)nc4ccccc34)CC2)cc1 | {
"ESOL (logS)": -9.359429000000002,
"LogP": 4.761620000000003,
"Molecular Weight": 420.58200000000016,
"QED": 0.39723527764182776
} | C24H28N4OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc(S)nc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(S)nc2ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1',... |
C=CCn1c(=O)n(C2OC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21 | {
"ESOL (logS)": -6.5480604,
"LogP": 0.7077999999999989,
"Molecular Weight": 453.5720000000002,
"QED": 0.3649022067306024
} | C19H31N5O6Si | ['[8*]CC=C', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', '[4*]C[8*]', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', ['3', '4']], ['[8*]CC=C', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', ['8', '9']], ['[4*]C[8*]', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', ['9', '13']]] |
Cc1nn(C)c(C)c1C(C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 | {
"ESOL (logS)": -9.452490800000003,
"LogP": 4.260640000000002,
"Molecular Weight": 486.4980000000001,
"QED": 0.44018342701880164
} | C24H25F3N6O2 | ['[16*]c1c(C)nn(C)c1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', ['3', '14']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', ['8', '16... |
N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2 | {
"ESOL (logS)": -6.0728050000000025,
"LogP": 3.8813600000000035,
"Molecular Weight": 295.41100000000006,
"QED": 0.6268642896438035
} | C17H17N3S | ['[4*]CC#N', '[11*]S[11*]', '[14*]c1nc2c(c([16*])c1C#N)CCC2', '[15*]C1CC=CCC1'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2c(c([16*])c1C#N)CCC2', ['11', '14']], ['[15*]C1CC=CCC1', '[14*]c1nc2c(c([16*])c1C#N)CCC2', ['15', '16']]] |
CCC(=O)Nc1ccc(NC(=O)C2CC2c2ccccc2)cc1 | {
"ESOL (logS)": -7.567661200000001,
"LogP": 3.777300000000002,
"Molecular Weight": 308.381,
"QED": 0.8828994439133407
} | C19H20N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCC(C)NC(=O)Cn1nnc(-c2ccc(C(C)C)cc2)n1 | {
"ESOL (logS)": -7.2509087999999995,
"LogP": 2.3782000000000005,
"Molecular Weight": 301.394,
"QED": 0.8887931427540918
} | C16H23N5O | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CNC(=O)Cc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1 | {
"ESOL (logS)": -11.940057600000003,
"LogP": 4.152400000000003,
"Molecular Weight": 572.5880000000004,
"QED": 0.350221679819104
} | C28H31F3N6O4 | ['[5*]NC', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCN(C)CC1', '[3*]OC', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N... |
Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 | {
"ESOL (logS)": -8.069377400000002,
"LogP": 3.2960400000000014,
"Molecular Weight": 491.43100000000027,
"QED": 0.3666357621057046
} | C25H18FN3O7 | ['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1C(=O)NC(=O)N([10*])C1=O', '[16*]c1cccc(F)c1', '[16*]c1cc([16*])cc([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1C(=O)NC(=O)N([10*])C1=O', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1cc([16*])cc([16*])c1', ['9', '16']], ['[7*]=C1C(=O)NC(=O)N([10*])C1=O', '[16*]c1cccc(F)c... |
COc1ccccc1C(NC(=O)c1n[nH]c(=O)[nH]1)C(C)(C)C | {
"ESOL (logS)": -5.2479640000000005,
"LogP": 1.6237999999999997,
"Molecular Weight": 304.3500000000001,
"QED": 0.7988333233428361
} | C15H20N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1', ['6', '14']], ['[4*]C([8*])C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(C(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1 | {
"ESOL (logS)": -7.213723400000002,
"LogP": 3.848040000000003,
"Molecular Weight": 363.4610000000001,
"QED": 0.7068350564012458
} | C22H25N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
CN(Cc1cnn(C)c1)C(=O)c1occc1COc1ccccc1 | {
"ESOL (logS)": -7.771790600000001,
"LogP": 2.864300000000002,
"Molecular Weight": 325.368,
"QED": 0.6990446559626432
} | C18H19N3O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '16... |
O=C(Cn1nc2c(cc1=O)CCCCC2)NCc1ccco1 | {
"ESOL (logS)": -5.1679531999999995,
"LogP": 1.4215999999999993,
"Molecular Weight": 301.34599999999995,
"QED": 0.8664986393504986
} | C16H19N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCCC2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCCC2', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cccc(Cl)c3nc2-1 | {
"ESOL (logS)": -4.545899000000002,
"LogP": 3.1231000000000018,
"Molecular Weight": 396.8300000000001,
"QED": 0.49980183364786346
} | C21H17ClN2O4 | ['CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cccc(Cl)c3nc2-1'] | [] |
COc1cc([N+](=O)[O-])cc(C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c1OC | {
"ESOL (logS)": -8.1622432,
"LogP": -0.2666000000000004,
"Molecular Weight": 444.2260000000001,
"QED": 0.16438698683965874
} | C12H18N2O12P2 | ['[3*]OC', '[16*]c1cc([N+](=O)[O-])cc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(O)(P(=O)(O)O)P(=O)(O)O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([N+](=O)[O-])cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([N+](=O)[O-])cc([16*])c1[16*]', ['3', '16']], ['[4*]CCC(O)(P(=O)(O)O)P(=O)(O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc([16*])c1[16*]', ['6', '16']]] |
CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 | {
"ESOL (logS)": -4.0370498,
"LogP": 0.4593000000000007,
"Molecular Weight": 325.4340000000001,
"QED": 0.8080700073984413
} | C15H23N3O3S | ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
O=C(Nc1cccnc1)c1cc(=O)c2cc(Cl)cc(Cl)c2o1 | {
"ESOL (logS)": -5.4285782000000005,
"LogP": 3.7471000000000014,
"Molecular Weight": 335.146,
"QED": 0.7741595273673209
} | C15H8Cl2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[14*]c1cc(=O)c2cc(Cl)cc(Cl)c2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc(Cl)cc(Cl)c2o1', ['6', '14']]] |
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