smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(OC(F)F)c(NCc2csnn2)c1 | {
"ESOL (logS)": -7.3381302,
"LogP": 2.7602,
"Molecular Weight": 287.291,
"QED": 0.8850065444977189
} | C11H11F2N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csnn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1csnn1', ['8', '14']]] |
CC(C)NC(=O)NC(C)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.5121398,
"LogP": 3.247700000000001,
"Molecular Weight": 258.72399999999993,
"QED": 0.8585947518987023
} | C12H16ClFN2O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4cccc(F)c4)c(F)c3)c12 | {
"ESOL (logS)": -8.186330800000002,
"LogP": 5.316500000000003,
"Molecular Weight": 392.40900000000005,
"QED": 0.5106932473606632
} | C22H18F2N4O | ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1F | {
"ESOL (logS)": -5.952602000000001,
"LogP": 3.4315000000000015,
"Molecular Weight": 321.735,
"QED": 0.9418313988283531
} | C16H13ClFNO3 | ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CC(C)(C)OC(=O)NN(CC1CCOCC1)c1nc(C#N)ncc1Br | {
"ESOL (logS)": -6.581778,
"LogP": 2.783480000000001,
"Molecular Weight": 412.288,
"QED": 0.7593566203840886
} | C16H22BrN5O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)NN(C[8*])c1nc(C#N)ncc1Br', '[15*]C1CCOCC1'] | [['[1*]C(=O)NN(C[8*])c1nc(C#N)ncc1Br', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)NN(C[8*])c1nc(C#N)ncc1Br', '[15*]C1CCOCC1', ['8', '15']]] |
CC1CCCCC1OCCN(C)Cc1nc(=O)c2ccccc2[nH]1 | {
"ESOL (logS)": -7.8511788000000005,
"LogP": 2.9502000000000015,
"Molecular Weight": 329.44399999999996,
"QED": 0.8850761645935101
} | C19H27N3O2 | ['[15*]C1CCCCC1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc(=O)c2ccccc2[nH]1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1C', ['3', '15']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(=O)c2ccccc2[nH]1', ['8', '14']]] |
C=C(CCC(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C | {
"ESOL (logS)": -10.326126000000006,
"LogP": 5.507400000000007,
"Molecular Weight": 500.72000000000037,
"QED": 0.3607490984018946
} | C31H48O5 | ['[8*]C(CCC(=C)C(C)C)C(=O)O', '[15*][C@H]1[C@H](O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C'] | [['[8*]C(CCC(=C)C(C)C)C(=O)O', '[15*][C@H]1[C@H](O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C', ['8', '15']]] |
COc1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1 | {
"ESOL (logS)": -5.9278216,
"LogP": 1.3516999999999997,
"Molecular Weight": 290.363,
"QED": 0.8894082462889752
} | C16H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1CCCN(c2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2[N+](=O)[O-])C1 | {
"ESOL (logS)": -9.865158000000005,
"LogP": 5.8174000000000055,
"Molecular Weight": 503.5800000000002,
"QED": 0.2461088965089207
} | C27H25N3O5S | ['[5*]N1CCCC(C)C1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCCC(C)C1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]] |
Cc1ccc(F)cc1C(=O)N1CCCC(c2cc(C(=O)NCc3ccc(F)cc3)no2)C1 | {
"ESOL (logS)": -8.587607000000002,
"LogP": 4.211020000000003,
"Molecular Weight": 439.46200000000016,
"QED": 0.6462970037384931
} | C24H23F2N3O3 | ['[16*]c1cc(F)ccc1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([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', '[14*]c1cc([14*])on1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1cc([14*])on1', '... |
C[C@]1(CO)CCC[C@@]2(C)C1CC[C@@H](CO)[C@@H]2CCc1ccoc1 | {
"ESOL (logS)": -7.739423600000002,
"LogP": 4.035700000000004,
"Molecular Weight": 320.473,
"QED": 0.8607904303860908
} | C20H32O3 | ['[15*][C@@H]1CCC2[C@](C)(CCC[C@@]2([15*])C)[C@H]1[15*]', '[8*]CO', '[8*]CO', '[8*]CC[8*]', '[16*]c1ccoc1'] | [['[8*]CO', '[15*][C@@H]1CCC2[C@](C)(CCC[C@@]2([15*])C)[C@H]1[15*]', ['8', '15']], ['[8*]CO', '[15*][C@@H]1CCC2[C@](C)(CCC[C@@]2([15*])C)[C@H]1[15*]', ['8', '15']], ['[8*]CC[8*]', '[15*][C@@H]1CCC2[C@](C)(CCC[C@@]2([15*])C)[C@H]1[15*]', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1 | {
"ESOL (logS)": -4.688344000000001,
"LogP": 3.187900000000001,
"Molecular Weight": 251.28500000000003,
"QED": 0.8323372385397101
} | C16H13NO2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2ccccc21'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2ccccc21', ['7', '7']]] |
C#CCN1C(=O)C(C)(C(C)C)Nc2cc(C)ccc21 | {
"ESOL (logS)": -4.476258400000001,
"LogP": 2.801420000000001,
"Molecular Weight": 256.349,
"QED": 0.8252175648018493
} | C16H20N2O | ['[13*]C1(C)Nc2cc(C)ccc2N(CC#C)C1=O', '[8*]C(C)C'] | [['[8*]C(C)C', '[13*]C1(C)Nc2cc(C)ccc2N(CC#C)C1=O', ['8', '13']]] |
CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C | {
"ESOL (logS)": -6.4874933000000015,
"LogP": 1.76127,
"Molecular Weight": 402.88600000000014,
"QED": 0.4475184723466202
} | C19H23ClN6O2 | ['[5*]NC', '[1*]C(=O)[C@@H]1CC(C)(C)c2c(Cl)nc([14*])c(=O)n21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[1*]C(=O)[C@@H]1CC(C)(C)c2c(Cl)nc([14*])c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[1*]C(=O)[C@@H]1CC(C)(C)c2c(Cl)nc([14*])c(=O)n21', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']]] |
O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CCCO2)CC1 | {
"ESOL (logS)": -3.4159732000000007,
"LogP": 0.8555999999999999,
"Molecular Weight": 304.34600000000006,
"QED": 0.879429606235688
} | C16H20N2O4 | ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
COc1cccc(SCC(=O)N2C(C)CCCC2C)c1 | {
"ESOL (logS)": -6.674662400000001,
"LogP": 3.576800000000002,
"Molecular Weight": 293.43199999999996,
"QED": 0.7947657760650881
} | C16H23NO2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CCCCCCCCC/C=C/C(=O)NCC(C)C | {
"ESOL (logS)": -12.226231000000002,
"LogP": 4.455500000000003,
"Molecular Weight": 253.43,
"QED": 0.42742717506396216
} | C16H31NO | ['[7*]=CCCCCCCCCC', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCCCCCC', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CC1=NN(c2ccccc2)C(=O)C1 | {
"ESOL (logS)": -2.6615545999999997,
"LogP": 1.7992,
"Molecular Weight": 174.20299999999995,
"QED": 0.6385441833835214
} | C10H10N2O | ['[10*]N1N=C(C)CC1=O', '[16*]c1ccccc1'] | [['[10*]N1N=C(C)CC1=O', '[16*]c1ccccc1', ['10', '16']]] |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCN1C(=O)C=CC1=O)C[C@]3(C)COC1C[C@H](N)[C@](C)(O)[C@H](C)O1 | {
"ESOL (logS)": -10.333205600000003,
"LogP": -0.1737999999999973,
"Molecular Weight": 750.758,
"QED": 0.06140057725980833
} | C37H42N4O13 | ['[3*]OC', '[4*]C[C@@]1(C)C[C@](O)(/C(CO)=N/NC(=O)CC[8*])Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[10*]N1C(=O)C=CC1=O', '[3*]O[3*]', '[13*]C1C[C@H](N)[C@](C)(O)[C@H](C)O1'] | [['[3*]O[3*]', '[4*]C[C@@]1(C)C[C@](O)(/C(CO)=N/NC(=O)CC[8*])Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '4']], ['[3*]O[3*]', '[13*]C1C[C@H](N)[C@](C)(O)[C@H](C)O1', ['3', '13']], ['[3*]OC', '[4*]C[C@@]1(C)C[C@](O)(/C(CO)=N/NC(=O)CC[8*])Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '16']], ['[4*]C[C@@]1(C... |
COc1cc(C)cc(OC)c1OCC(=O)Nc1cccc(C)c1 | {
"ESOL (logS)": -8.008316,
"LogP": 3.338140000000001,
"Molecular Weight": 315.369,
"QED": 0.8880537513332007
} | C18H21NO4 | ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
CCCn1ncc(-c2cc(C)cc(C)c2OC)c(C#N)c1=O | {
"ESOL (logS)": -6.088594200000001,
"LogP": 2.817420000000001,
"Molecular Weight": 297.358,
"QED": 0.8699079989996318
} | C17H19N3O2 | ['[8*]CCC', '[9*]n1ncc([16*])c(C#N)c1=O', '[16*]c1cc(C)cc(C)c1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', ['3', '16']], ['[8*]CCC', '[9*]n1ncc([16*])c(C#N)c1=O', ['8', '9']], ['[9*]n1ncc([16*])c(C#N)c1=O', '[16*]c1cc(C)cc(C)c1[16*]', ['16', '16']]] |
OCC1CCCCN1c1nc(NCCc2ccccc2Br)c2ccccc2n1 | {
"ESOL (logS)": -9.325315600000003,
"LogP": 4.398100000000003,
"Molecular Weight": 441.3730000000001,
"QED": 0.5940871088722134
} | C22H25BrN4O | ['[8*]CO', '[5*]N1CCCCC1[13*]', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1Br'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[8*]CO', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1 | {
"ESOL (logS)": -5.625290600000001,
"LogP": 1.3329000000000009,
"Molecular Weight": 373.4780000000001,
"QED": 0.8764196485923446
} | C19H23N3O3S | ['[5*]N1CCN(C)[C@@H]([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)[C@@H]([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCN(C)[C@@H]([13*])C1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CNC(=O)Cc1ccccc1 | {
"ESOL (logS)": -8.953763200000001,
"LogP": 2.51332,
"Molecular Weight": 432.3180000000002,
"QED": 0.706089336216445
} | C20H22BrN3O3 | ['[16*]c1ccc(Br)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['... |
CSc1ccccc1NC(=O)CSc1cccc[n+]1[O-] | {
"ESOL (logS)": -6.8565554,
"LogP": 2.7727000000000004,
"Molecular Weight": 306.412,
"QED": 0.5241389196304801
} | C14H14N2O2S2 | ['[11*]SC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cccc[n+]1[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1cccc[n+]1[O-]', ['11', '14']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
O=C(c1[nH]nc2c1CCCC2)N1CCc2[nH]nc(C3CCCC3)c2C1 | {
"ESOL (logS)": -4.9011976000000015,
"LogP": 2.867700000000001,
"Molecular Weight": 339.4430000000002,
"QED": 0.882988660167408
} | C19H25N5O | ['[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCCC2', '[5*]N1CCc2[nH]nc([14*])c2C1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]nc([14*])c2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCCC2', ['6', '14']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[15*]C1CCCC1', ['14', '15']]] |
Cn1nc(-c2ccc(O)cc2)nc1N1CCOCC1 | {
"ESOL (logS)": -3.1171504,
"LogP": 1.0243,
"Molecular Weight": 260.29699999999997,
"QED": 0.8732447686802008
} | C13H16N4O2 | ['[14*]c1nc([14*])n(C)n1', '[16*]c1ccc(O)cc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc([14*])n(C)n1', ['5', '14']], ['[14*]c1nc([14*])n(C)n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C1CCCC1 | {
"ESOL (logS)": -7.334590000000004,
"LogP": 3.522700000000002,
"Molecular Weight": 458.5950000000004,
"QED": 0.6253530759933446
} | C27H38O6 | ['[15*][C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[15*][C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1cc(OC)c(C2=C3C(=O)C(C)=CC(O)=C3C(=O)c3c(O)cccc32)c(O)c1C(C)=O | {
"ESOL (logS)": -7.158094400000002,
"LogP": 3.656900000000002,
"Molecular Weight": 448.42700000000025,
"QED": 0.6043952678563297
} | C25H20O8 | ['[3*]OC', '[16*]c1cc([16*])c(C2=C3C(=O)C(C)=CC(O)=C3C(=O)c3c(O)cccc32)c(O)c1[16*]', '[3*]OC', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1cc([16*])c(C2=C3C(=O)C(C)=CC(O)=C3C(=O)c3c(O)cccc32)c(O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C2=C3C(=O)C(C)=CC(O)=C3C(=O)c3c(O)cccc32)c(O)c1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc([16*])c(C2=C3C(=O)C(C)=CC(O)=C3C(=O)c3c(O)cccc32)c(O)c1[16*]', ['6', '16']]] |
CC1COCC(C)N1C(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -3.6794770000000003,
"LogP": 2.682200000000001,
"Molecular Weight": 259.305,
"QED": 0.7904134860450273
} | C15H17NO3 | ['[5*]N1C(C)COCC1C', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N1C(C)COCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
C=CCNC(=O)c1cccnc1NCC=C | {
"ESOL (logS)": -6.3021253999999995,
"LogP": 1.5953,
"Molecular Weight": 217.27199999999996,
"QED": 0.7114626837357186
} | C12H15N3O | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[4*]CC=C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccc(S(C)(=O)=O)cc43)cc2c1 | {
"ESOL (logS)": -10.511552600000002,
"LogP": 4.230000000000003,
"Molecular Weight": 541.0730000000002,
"QED": 0.2681069373124946
} | C27H29ClN4O4S | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N1CC(CCl)c2c1cc(N)c1ccc(S(C)(=O)=O)cc21'] | [['[1*]C([6*])=O', '[5*]N1CC(CCl)c2c1cc(N)c1ccc(S(C)(=O)=O)cc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']]] |
CCOCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O | {
"ESOL (logS)": -10.174053600000002,
"LogP": 4.474500000000003,
"Molecular Weight": 440.5030000000002,
"QED": 0.41512503446713755
} | C26H24N4O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1Cc2cccc([16*])c2C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1Cc2cccc([16*])c2C1=O', ['6', '16']], ['[4*]CC[8*]', '[10*]N1Cc2cccc([16*])c2C1=O', ['8', '10']], ['[14*]c1nc2ccccc2[nH]... |
O=C(c1ccc(Br)c(F)c1)N1CCCOCC1 | {
"ESOL (logS)": -3.8652276000000008,
"LogP": 2.4507000000000003,
"Molecular Weight": 302.1430000000001,
"QED": 0.7973029324240772
} | C12H13BrFNO2 | ['[1*]C([6*])=O', '[16*]c1ccc(Br)c(F)c1', '[5*]N1CCCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c(F)c1', ['6', '16']]] |
Cc1cc(-c2nnc3sc(-c4cccc(F)c4F)nn23)n(C)n1 | {
"ESOL (logS)": -4.7076514000000005,
"LogP": 2.83992,
"Molecular Weight": 332.33900000000006,
"QED": 0.5662268079315381
} | C14H10F2N6S | ['[14*]c1cc(C)nn1C', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc(F)c1F'] | [['[14*]c1cc(C)nn1C', '[14*]c1nn2c([14*])nnc2s1', ['14', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc(F)c1F', ['14', '16']]] |
CC1CCCCN1C(=O)c1cc(F)ccc1Br | {
"ESOL (logS)": -4.644824200000001,
"LogP": 3.602800000000003,
"Molecular Weight": 300.171,
"QED": 0.7757216338428863
} | C13H15BrFNO | ['[5*]N1CCCCC1C', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', ['6', '16']]] |
O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCc2[nH]c3ccccc3c2C1 | {
"ESOL (logS)": -6.671418600000002,
"LogP": 3.6456000000000026,
"Molecular Weight": 426.56300000000016,
"QED": 0.6941284919916031
} | C22H22N2O3S2 | ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[15*][C@@H]1CCS(=O)(=O)C1', '[5*]N1CCc2[nH]c3ccccc3c2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]c3ccccc3c2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CSCC[C@H](NC(=O)CC(C)(C)C)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -8.393723800000002,
"LogP": 3.909500000000002,
"Molecular Weight": 319.474,
"QED": 0.8484790028205653
} | C17H25N3OS | ['[11*]SC', '[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])[8*]', '[11*]SC', ['4', '11']], ['[4*]CC[C@H]([4*])[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCOc1ccccc1NC(=S)NC(=O)C1CCCCC1 | {
"ESOL (logS)": -6.561390200000002,
"LogP": 3.478600000000002,
"Molecular Weight": 306.43100000000015,
"QED": 0.8362799246553209
} | C16H22N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -6.448396800000001,
"LogP": 3.247600000000001,
"Molecular Weight": 322.324,
"QED": 0.5894908330678134
} | C17H14N4O3 | ['[14*]c1c([N+](=O)[O-])cnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c([N+](=O)[O-])cnn1C', ['6', '14']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(C)cc1NC(=O)c1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -5.6327792,
"LogP": 3.140620000000001,
"Molecular Weight": 310.353,
"QED": 0.9149166596860108
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2', ['6', '16']]] |
CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1 | {
"ESOL (logS)": -8.055476800000003,
"LogP": 4.785900000000004,
"Molecular Weight": 403.9290000000001,
"QED": 0.7970174891475456
} | C22H27ClFN3O | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3cc[n+](C)cc3n4C)C[C@H]12.[Na+] | {
"ESOL (logS)": -2.1514508000000037,
"LogP": -3.3994999999999944,
"Molecular Weight": 413.4090000000001,
"QED": 0.2543136430430467
} | C22H20N3NaO4 | ['[8*][C@@H](C)[O-]', '[15*][C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3cc[n+](C)cc3n4C)C[C@H]12', '[Na+]'] | [['[8*][C@@H](C)[O-]', '[15*][C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3cc[n+](C)cc3n4C)C[C@H]12', ['8', '15']]] |
CC[NH2+][C@H](Cc1nccs1)[C@@](C)(CC)N1CCOCC1 | {
"ESOL (logS)": -7.2577432,
"LogP": 1.138400000000001,
"Molecular Weight": 298.47600000000006,
"QED": 0.8206364337685175
} | C15H28N3OS+ | ['[4*]CC', '[5*][NH2+][5*]', '[4*][C@H](C[8*])[C@@]([4*])(C)CC', '[14*]c1nccs1', '[5*]N1CCOCC1'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H](C[8*])[C@@]([4*])(C)CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H](C[8*])[C@@]([4*])(C)CC', '[5*]N1CCOCC1', ['4', '5']], ['[4*][C@H](C[8*])[C@@]([4*])(C)CC', '[14*]c1nccs1', ['8', '14']]] |
COC(CN(C)Cc1coc(-c2ccc(Cl)cc2Cl)n1)OC | {
"ESOL (logS)": -9.160834200000002,
"LogP": 3.6991000000000023,
"Molecular Weight": 345.2260000000001,
"QED": 0.7163914348896061
} | C15H18Cl2N2O3 | ['[3*]OC', '[4*]CC([4*])[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1Cl', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])[4*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])[4*]', ['3', '4']], ['[4*]CC([4*])[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CC(=O)Nc1cccc(C(=O)OC2CCOC2=O)c1 | {
"ESOL (logS)": -4.000042799999999,
"LogP": 1.1173,
"Molecular Weight": 263.2489999999999,
"QED": 0.8261849673219337
} | C13H13NO5 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCOC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCOC1=O', ['3', '15']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(O)CNCCNCc1c(OCc2ccccc2)ccc2ccccc12 | {
"ESOL (logS)": -11.2294758,
"LogP": 3.4788000000000014,
"Molecular Weight": 364.48900000000003,
"QED": 0.4822626953350261
} | C23H28N2O2 | ['[4*]CC(C)O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']], ['[4... |
Nc1ccc2c(c1)N(C(=O)CCc1ccc(F)cc1)CCC2 | {
"ESOL (logS)": -5.803375200000001,
"LogP": 3.3199000000000023,
"Molecular Weight": 298.3610000000001,
"QED": 0.8835964404808931
} | C18H19FN2O | ['[5*]N1CCCc2ccc(N)cc21', '[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCc2ccc(N)cc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(Cc1cccc(F)c1)N(CC1CCCO1)c1ccncc1 | {
"ESOL (logS)": -7.165534000000001,
"LogP": 2.9754000000000014,
"Molecular Weight": 314.35999999999996,
"QED": 0.8518930348969183
} | C18H19FN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1nc(NC(C)c2ccc(F)c(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1 | {
"ESOL (logS)": -9.454521000000003,
"LogP": 5.858040000000004,
"Molecular Weight": 454.5090000000002,
"QED": 0.34286900021029093
} | C26H23FN6O | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)c([16*])c1', '[16*]c1cnc(N)nc1', '[16*]c1ccc2occ(C)c2c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc2occ(C)c2c1', ['14', '16']], ['[16*]c1ccc(F)c([16*])c1', '[16*]c1cnc(N)nc1', ['16', '16']]] |
COCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 | {
"ESOL (logS)": -6.7735562,
"LogP": 0.41969999999999935,
"Molecular Weight": 325.346,
"QED": 0.734194012608855
} | C13H15N3O5S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[8*]CS(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[8*]CS(=O)(=O)c1ccccc1', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cl.NN(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -4.4560846000000005,
"LogP": 3.1202000000000014,
"Molecular Weight": 220.703,
"QED": 0.6225759116464614
} | C12H13ClN2 | ['Cl', 'NN(c1ccccc1)c1ccccc1'] | [] |
O=C(O)C(=O)O.c1ccc(OCCNCCOC(c2ccccc2)c2ccccc2)cc1 | {
"ESOL (logS)": -11.7030344,
"LogP": 3.6168000000000022,
"Molecular Weight": 437.492,
"QED": 0.3286349708691069
} | C25H27NO6 | ['O=C(O)C(=O)O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])... |
NS(=O)(=O)c1ccc(CNC(=O)C2CCCC2)cc1 | {
"ESOL (logS)": -4.939114999999999,
"LogP": 1.140399999999999,
"Molecular Weight": 282.36499999999995,
"QED": 0.867478525031006
} | C13H18N2O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
COc1ccccc1C(C)(C)CNC(=O)C(C)NC(=O)c1ccoc1 | {
"ESOL (logS)": -8.334663200000001,
"LogP": 2.5005000000000006,
"Molecular Weight": 344.41100000000006,
"QED": 0.8085993465581409
} | C19H24N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccccc1[1... |
Cc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1 | {
"ESOL (logS)": -4.630534800000001,
"LogP": 2.615800000000001,
"Molecular Weight": 321.38400000000007,
"QED": 0.9226624123899828
} | C18H19N5O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
Cc1cc(=O)n2nc(NCC3CCOC3)sc2n1 | {
"ESOL (logS)": -3.755147799999999,
"LogP": 0.9078199999999998,
"Molecular Weight": 266.32599999999996,
"QED": 0.893921524103707
} | C11H14N4O2S | ['[14*]c1nn2c(=O)cc(C)nc2s1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn2c(=O)cc(C)nc2s1', ['5', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2 | {
"ESOL (logS)": -4.569268400000001,
"LogP": 3.5892000000000017,
"Molecular Weight": 321.3020000000001,
"QED": 0.8730323915496904
} | C16H14F3N3O | ['[8*]CC', '[15*][C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2'] | [['[8*]CC', '[15*][C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2', ['8', '15']]] |
O=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1 | {
"ESOL (logS)": -10.853380600000001,
"LogP": 5.0751000000000035,
"Molecular Weight": 348.398,
"QED": 0.616982005445742
} | C22H20O4 | ['[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(CNC(=O)c2cn(CCNC(=O)C(C)C)nn2)cc1 | {
"ESOL (logS)": -7.412198399999999,
"LogP": 1.2887199999999994,
"Molecular Weight": 329.40400000000005,
"QED": 0.8009040343268534
} | C17H23N5O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']... |
CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 | {
"ESOL (logS)": -7.662079600000004,
"LogP": 4.417300000000004,
"Molecular Weight": 420.5130000000003,
"QED": 0.7575238746984603
} | C24H28N4O3 | ['[16*]c1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1', '[15*]C12CCC([15*])(CC1)CC2', '[8*]CC(=O)O'] | [['[8*]CC(=O)O', '[15*]C12CCC([15*])(CC1)CC2', ['8', '15']], ['[15*]C12CCC([15*])(CC1)CC2', '[16*]c1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1', ['15', '16']]] |
CC(C)N1CCCC2(CCN(C(=O)COCC(F)(F)C(F)F)C2)C1=O | {
"ESOL (logS)": -7.722227199999999,
"LogP": 2.1529,
"Molecular Weight": 368.37100000000004,
"QED": 0.6753681463235081
} | C16H24F4N2O3 | ['[8*]C(C)C', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC(F)(F)C(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)C(F)F', ['3', '4']], ['[8*]C(C)C', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']]] |
COC(=O)C1CCCCN1Cc1cnc2ccsc2c1 | {
"ESOL (logS)": -5.309399600000001,
"LogP": 2.823800000000001,
"Molecular Weight": 290.38800000000003,
"QED": 0.8152622340624498
} | C15H18N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[16*]c1cnc2ccsc2c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1cnc2ccsc2c1', ['8', '16']]] |
CC(OC(=O)Cc1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.965420200000002,
"LogP": 2.667300000000001,
"Molecular Weight": 345.32600000000014,
"QED": 0.8436038398912072
} | C18H16FNO5 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[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*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Nc1nc2oc3cc(F)c(C4=CCCCC4)cc3c(=O)c2cc1C(=O)O | {
"ESOL (logS)": -5.397292400000001,
"LogP": 3.7181000000000015,
"Molecular Weight": 354.33700000000005,
"QED": 0.679435469161533
} | C19H15FN2O4 | ['[16*]c1cc2c(=O)c3cc(C4=CCCCC4)c(F)cc3oc2nc1N', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc2c(=O)c3cc(C4=CCCCC4)c(F)cc3oc2nc1N', ['6', '16']]] |
Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 | {
"ESOL (logS)": -6.7997494000000005,
"LogP": 3.7479000000000013,
"Molecular Weight": 338.802,
"QED": 0.5942356355861921
} | C17H15ClN6 | ['[14*]c1cnc2c([16*])cc(Cl)nn12', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1ccc2[nH]ncc2c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc2c([16*])cc(Cl)nn12', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1cnc2c([16*])cc(Cl)nn12', '[16*]c1ccc2[nH]ncc2c1', ['14', '16']]] |
COCCOc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1 | {
"ESOL (logS)": -7.6037662,
"LogP": 2.8404000000000007,
"Molecular Weight": 311.341,
"QED": 0.6863526501889712
} | C17H17N3O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Fc1ccc2nccc(Nc3ccccc3F)c2c1 | {
"ESOL (logS)": -5.392439000000001,
"LogP": 4.2566000000000015,
"Molecular Weight": 256.255,
"QED": 0.7407428793416069
} | C15H10F2N2 | ['[16*]c1ccnc2ccc(F)cc12', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[5*]N[5*]', '[16*]c1ccnc2ccc(F)cc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
Cc1ccc(NC(=O)Cn2c3c(sc2=O)CCCC3)cc1F | {
"ESOL (logS)": -5.5275484000000015,
"LogP": 2.8748200000000015,
"Molecular Weight": 320.38900000000007,
"QED": 0.9452376208918051
} | C16H17FN2O2S | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c2c(sc1=O)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c2c(sc1=O)CCCC2', ['8', '9']]] |
Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12 | {
"ESOL (logS)": -9.258632200000005,
"LogP": 4.916900000000004,
"Molecular Weight": 518.5460000000002,
"QED": 0.35659832375436207
} | C22H17F3N6O2S2 | ['[14*]c1ccnn1C', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc2c([16*])cn(C)c2c1', '[5*]N[5*]', '[14*]c1ncns1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([16*])cn(C)c2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1ccnn1C', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[12*]S(=O)(=O)c1ccc2c([16*])cn(C)c2c1', ['16', ... |
CCN1CCC[C@@H]([NH+]2CCC[C@@H](CCCO)C2)C1 | {
"ESOL (logS)": -5.1986442,
"LogP": 0.5381000000000009,
"Molecular Weight": 255.42599999999993,
"QED": 0.7503237308179552
} | C15H31N2O+ | ['[4*]CC', '[5*]N1CCC[C@@H]([15*])C1', '[5*][NH+]1CCC[C@@H]([15*])C1', '[8*]CCCO'] | [['[4*]CC', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*][NH+]1CCC[C@@H]([15*])C1', '[5*]N1CCC[C@@H]([15*])C1', ['5', '15']], ['[8*]CCCO', '[5*][NH+]1CCC[C@@H]([15*])C1', ['8', '15']]] |
Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc3c45)cc1C(c1ccccc1Cl)=NC2 | {
"ESOL (logS)": -7.806339000000003,
"LogP": 5.806720000000004,
"Molecular Weight": 520.0170000000002,
"QED": 0.2765576351313285
} | C29H18ClN5OS | ['Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc3c45)cc1C(c1ccccc1Cl)=NC2'] | [] |
CCn1ccc(C(=O)N2CC(=O)Nc3ccccc32)n1 | {
"ESOL (logS)": -3.6120074,
"LogP": 1.5018999999999998,
"Molecular Weight": 270.29200000000003,
"QED": 0.8988981688976379
} | C14H14N4O2 | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N1CC(=O)Nc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']]] |
CCCCCCSc1ccccc1N(CC)C(C)=O | {
"ESOL (logS)": -10.341617800000003,
"LogP": 4.731800000000004,
"Molecular Weight": 279.449,
"QED": 0.5061768158435637
} | C16H25NOS | ['[4*]CCCCCC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1cc(C)n(CC(=O)N(C)Cc2cc(C)on2)n1 | {
"ESOL (logS)": -5.0129654,
"LogP": 1.45496,
"Molecular Weight": 262.313,
"QED": 0.8363256468153549
} | C13H18N4O2 | ['[9*]n1nc(C)cc1C', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CC(C)(C)[C@H](NC(=O)[C@@H]1CCOC1)c1cccc(F)c1 | {
"ESOL (logS)": -5.525329000000001,
"LogP": 3.0656000000000017,
"Molecular Weight": 279.35499999999996,
"QED": 0.9231449575267265
} | C16H22FNO2 | ['[4*][C@H]([8*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCOC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCOC1', ['6', '15']], ['[4*][C@H]([8*])C(C)(C)C', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -12.283964600000003,
"LogP": 3.9132000000000025,
"Molecular Weight": 543.6530000000001,
"QED": 0.36219575178953384
} | C28H29N7O3S | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc([1... |
Cc1ccccc1N1CC2(CCCCN2CC2CC2)CC1=O | {
"ESOL (logS)": -5.899110600000002,
"LogP": 3.3664200000000024,
"Molecular Weight": 298.43,
"QED": 0.853988433096645
} | C19H26N2O | ['[16*]c1ccccc1C', '[5*]N1CCCCC12CC(=O)N([10*])C2', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCCCC12CC(=O)N([10*])C2', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[5*]N1CCCCC12CC(=O)N([10*])C2', '[16*]c1ccccc1C', ['10', '16']]] |
Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CCOc4cc(C(F)(F)F)ccc43)cccc21 | {
"ESOL (logS)": -6.159437400000002,
"LogP": 4.202600000000002,
"Molecular Weight": 417.38700000000006,
"QED": 0.6564955654335709
} | C21H18F3N3O3 | ['[16*]c1cccc2c1ccc(=O)n2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@@H]1CCOc2cc([16*])ccc21', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CCOc2cc([16*])ccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1ccc(=O)n2C', ['5', '16']], ['[8*]C(F)(F)F', '[5*]N[C@@H]1CCOc2cc([16*])ccc21', ['8', '16']]] |
COc1cc(NC(=O)N[C@H](CO)C(C)C)c(OC)cc1Cl | {
"ESOL (logS)": -7.354295,
"LogP": 2.4956000000000005,
"Molecular Weight": 316.78499999999997,
"QED": 0.7530548086349844
} | C14H21ClN2O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H](CO)C(C)C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*][C@H](CO)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']]] |
CC(=O)N1CCC(C(=O)N(C)c2cc(C(=O)NC(C)c3cnccn3)cc(-c3ccc(C)cc3)c2)CC1 | {
"ESOL (logS)": -9.605134600000003,
"LogP": 4.164320000000004,
"Molecular Weight": 499.6150000000003,
"QED": 0.5494355457313269
} | C29H33N5O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cnccn1', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O',... |
Cc1cc(NC(=O)N2CCN(C)CC2C)n(C)n1 | {
"ESOL (logS)": -2.3729524,
"LogP": 0.8963199999999996,
"Molecular Weight": 251.334,
"QED": 0.8064434263993548
} | C12H21N5O | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN(C)CC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN(C)CC1C', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']]] |
Cc1c(Cl)cccc1NC(=O)NC1CC2C(=O)NCC(=O)N2C1 | {
"ESOL (logS)": -3.5596384000000003,
"LogP": 0.8692199999999998,
"Molecular Weight": 336.7790000000001,
"QED": 0.7481538704720565
} | C15H17ClN4O3 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC2C(=O)NCC(=O)N2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC2C(=O)NCC(=O)N2C1', ['5', '15']]] |
N#CC(C(=O)C1COCCO1)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -4.433414599999999,
"LogP": 1.55648,
"Molecular Weight": 267.23099999999994,
"QED": 0.8334325807560339
} | C13H11F2NO3 | ['[6*]C(=O)C([8*])C#N', '[13*]C1COCCO1', '[16*]c1cc(F)cc(F)c1'] | [['[6*]C(=O)C([8*])C#N', '[13*]C1COCCO1', ['6', '13']], ['[6*]C(=O)C([8*])C#N', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccnc1 | {
"ESOL (logS)": -6.722316800000003,
"LogP": 4.193200000000004,
"Molecular Weight": 368.4840000000002,
"QED": 0.6497581740594248
} | C24H24N4 | ['C/C(=N\\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccnc1'] | [] |
CN(Cc1nc(-c2ccccc2)no1)C(=O)CCn1cnnn1 | {
"ESOL (logS)": -6.180824199999999,
"LogP": 0.7717999999999996,
"Molecular Weight": 313.32099999999997,
"QED": 0.6618640790115209
} | C14H15N7O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[1*]C(=O)CC[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
C=CCN(Cc1ccccc1F)C(=O)c1cccnc1OCC | {
"ESOL (logS)": -8.943146,
"LogP": 3.4478000000000018,
"Molecular Weight": 314.36000000000007,
"QED": 0.7351965482974392
} | C18H19FN2O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8',... |
CCOCC1CCCN(C(=O)c2cccc3c2OCC(=O)N3)C1 | {
"ESOL (logS)": -5.644818600000001,
"LogP": 1.9062,
"Molecular Weight": 318.3730000000001,
"QED": 0.9205999704506213
} | C17H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=C(Nc1nncs1)c1ccc2ccccc2c1O | {
"ESOL (logS)": -4.2090622,
"LogP": 2.649200000000001,
"Molecular Weight": 271.301,
"QED": 0.7510019392934557
} | C13H9N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccc2ccccc2c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O', ['6', '16']]] |
CCc1onc(C)c1NC(=O)CCCNC(=O)c1ccco1 | {
"ESOL (logS)": -7.8919564,
"LogP": 2.2871200000000007,
"Molecular Weight": 305.33399999999995,
"QED": 0.7648244047295109
} | C15H19N3O4 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
CCCCCC#CC[n+]1ccn(CCCCCCC[Si](C)(C)C)c1 | {
"ESOL (logS)": -14.367626600000003,
"LogP": 5.648000000000006,
"Molecular Weight": 347.6430000000001,
"QED": 0.1999197507933472
} | C21H39N2Si+ | ['[9*]n1cc[n+](CC#CCCCCC)c1', '[8*]CCCCCCC[Si](C)(C)C'] | [['[8*]CCCCCCC[Si](C)(C)C', '[9*]n1cc[n+](CC#CCCCCC)c1', ['8', '9']]] |
C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc6cccnc56)n(C)c4c3)CCC2)cc1)C(=O)O | {
"ESOL (logS)": -14.050919400000005,
"LogP": 7.830200000000008,
"Molecular Weight": 626.7570000000002,
"QED": 0.15200681267105762
} | C39H38N4O4 | ['[7*]=C(C)C(=O)O', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', '[15*]C1CCCC1', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', ['6', '16']], ['[7*]... |
CCn1c(=O)c(C)nc2cc(C(=O)NCCC3=CCCCC3)ccc21 | {
"ESOL (logS)": -7.421947400000002,
"LogP": 3.3451200000000023,
"Molecular Weight": 339.4390000000002,
"QED": 0.8498216583078273
} | C20H25N3O2 | ['[8*]CC', '[9*]n1c(=O)c(C)nc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c(C)nc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c(C)nc2cc([16*])ccc21', ['8', '9']]] |
O=C(Oc1ccc(-n2cnnn2)cc1)C1COc2ccccc21 | {
"ESOL (logS)": -4.608098399999999,
"LogP": 1.7439,
"Molecular Weight": 308.297,
"QED": 0.541528628128244
} | C16H12N4O3 | ['[1*]C(=O)C1COc2ccccc21', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C1COc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C=CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12 | {
"ESOL (logS)": -7.300284800000003,
"LogP": 4.246700000000002,
"Molecular Weight": 368.8490000000001,
"QED": 0.5470038614979239
} | C18H13ClN4OS | ['[4*]CC=C', '[5*]N[5*]', '[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', ['5', '16']], ['[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COc1cc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)ccc1Cl | {
"ESOL (logS)": -9.870788800000003,
"LogP": 5.706740000000004,
"Molecular Weight": 537.0230000000003,
"QED": 0.30283958597281074
} | C30H25ClN6O2 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[9*]n1nc([14*])c2c(N)ncnc21', '[8*]C[8*]', '[9*]n1c([14*])cc2cccc(C)c2c1=O', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cccc(C)c2c1=O', ['8', '14']], ['[9*]n1c([14*])cc2cccc(C)c2c1=O', '[16*]c1ccccc1C', ['9', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']]] |
N=c1ccn(CCCCCCCCCCCCn2ccc(=N)cc2)cc1 | {
"ESOL (logS)": -14.317496600000002,
"LogP": 4.849740000000004,
"Molecular Weight": 354.5419999999999,
"QED": 0.48321445630941834
} | C22H34N4 | ['[9*]n1ccc(=N)cc1', '[8*]CCCCCCCCCCCC[8*]', '[9*]n1ccc(=N)cc1'] | [['[8*]CCCCCCCCCCCC[8*]', '[9*]n1ccc(=N)cc1', ['8', '9']], ['[8*]CCCCCCCCCCCC[8*]', '[9*]n1ccc(=N)cc1', ['8', '9']]] |
CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 | {
"ESOL (logS)": -9.032498400000001,
"LogP": 3.9441000000000033,
"Molecular Weight": 461.56700000000023,
"QED": 0.4334367294580777
} | C20H21F2N7S2 | ['[4*]C([8*])CC', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[14*]c1cccs1', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c(F)cc(F)cc2s1'] | [['[4*]C([8*])CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(F)cc(F)cc2s1', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])CC', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1nc(C2CC3CN(C(=O)Cc4ccccn4)CC3O2)no1 | {
"ESOL (logS)": -4.4345346,
"LogP": 1.30412,
"Molecular Weight": 314.345,
"QED": 0.8492825556046201
} | C16H18N4O3 | ['[14*]c1noc(C)n1', '[5*]N1CC2CC([13*])OC2C1', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC2CC([13*])OC2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[5*]N1CC2CC([13*])OC2C1', '[14*]c1noc(C)n1', ['13', '14']]] |
O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCN(c2ccccc2O)CC1 | {
"ESOL (logS)": -8.841957600000004,
"LogP": 4.174200000000003,
"Molecular Weight": 505.51800000000026,
"QED": 0.54335884457994
} | C24H22F3N3O4S | ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16... |
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