smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(C(=O)CCC(=O)Oc2cccc(F)c2)s1 | {
"ESOL (logS)": -7.459847800000002,
"LogP": 3.764120000000003,
"Molecular Weight": 292.331,
"QED": 0.47851423504476814
} | C15H13FO3S | ['[14*]c1ccc(C)s1', '[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']]] |
CNC(=O)c1cc(OC)ccc1NC(=O)c1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -6.748493400000001,
"LogP": 2.5097000000000005,
"Molecular Weight": 326.3520000000001,
"QED": 0.826939349594712
} | C18H18N2O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ... |
Cc1ccccc1-c1nc2ccccc2c(=O)n1O | {
"ESOL (logS)": -3.4579012000000002,
"LogP": 2.6092199999999997,
"Molecular Weight": 252.27300000000002,
"QED": 0.6771853038041301
} | C15H12N2O2 | ['[16*]c1ccccc1C', '[14*]c1nc2ccccc2c(=O)n1O'] | [['[14*]c1nc2ccccc2c(=O)n1O', '[16*]c1ccccc1C', ['14', '16']]] |
C=CCNC(=O)Nc1ccc(NC(=O)CC)c(C)c1 | {
"ESOL (logS)": -6.5003576,
"LogP": 2.651020000000001,
"Molecular Weight": 261.32499999999993,
"QED": 0.7130347115016534
} | C14H19N3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']]] |
N=C(N)Nc1nc(-c2c[nH]c3ccc(F)cc23)cs1 | {
"ESOL (logS)": -4.2885325000000005,
"LogP": 2.735870000000001,
"Molecular Weight": 275.312,
"QED": 0.42791276403732786
} | C12H10FN5S | ['[5*]NC(=N)N', '[14*]c1csc([14*])n1', '[16*]c1c[nH]c2ccc(F)cc12'] | [['[5*]NC(=N)N', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1c[nH]c2ccc(F)cc12', ['14', '16']]] |
NC(=O)N1c2ccccc2CCc2ccccc21 | {
"ESOL (logS)": -3.076658000000001,
"LogP": 3.0020000000000016,
"Molecular Weight": 238.28999999999996,
"QED": 0.7530848654983046
} | C15H14N2O | ['[1*]C(N)=O', '[5*]N1c2ccccc2CCc2ccccc21'] | [['[1*]C(N)=O', '[5*]N1c2ccccc2CCc2ccccc21', ['1', '5']]] |
O=[N+]([O-])c1ccccc1CNc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.3698452,
"LogP": 3.485100000000002,
"Molecular Weight": 264.23099999999994,
"QED": 0.6789796098474096
} | C13H10F2N2O2 | ['[16*]c1ccccc1[N+](=O)[O-]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C(\F)C(=O)NCC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O | {
"ESOL (logS)": -12.483106200000002,
"LogP": 8.141800000000007,
"Molecular Weight": 710.931,
"QED": 0.16535263927713384
} | C44H55FN2O5 | ['[7*]=C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CCC1Cc3c(n4c5c(c6c(cc35)C3=CC(C)(C)OC(C)(C)C3[C@@H]6O)C(=O)[C@@H]4C(=C)C)[C@@]12C', '[7*]=CC=[7*]', '[1*]C(=O)C(=[7*])F', '[5*]N[5*]', '[4*]CC'] | [['[1*]C(=O)C(=[7*])F', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[7*]=C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CCC1Cc3c(n4c5c(c6c(cc35)C3=CC(C)(C)OC(C)(C)C3[C@@H]6O)C(=O)[C@@H]4C(=C)C)[C@@]12C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[1*]C(=O)C(=[7*])F', ['7', '7']]] |
Cc1cc(CNC(=O)Nc2cc(Cl)ccc2Cl)no1 | {
"ESOL (logS)": -5.866156600000001,
"LogP": 3.6115200000000014,
"Molecular Weight": 300.14500000000004,
"QED": 0.9095381890178074
} | C12H11Cl2N3O2 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
COC(=O)c1ccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1 | {
"ESOL (logS)": -7.208739000000001,
"LogP": 3.2074000000000016,
"Molecular Weight": 340.33500000000004,
"QED": 0.6594033494236051
} | C18H16N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16... |
CC#CCc1cc2cccc(O)c2c(=O)o1 | {
"ESOL (logS)": -2.944736,
"LogP": 2.0644000000000005,
"Molecular Weight": 214.21999999999997,
"QED": 0.7390762138431651
} | C13H10O3 | ['[8*]CC#CC', '[14*]c1cc2cccc(O)c2c(=O)o1'] | [['[8*]CC#CC', '[14*]c1cc2cccc(O)c2c(=O)o1', ['8', '14']]] |
COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3cc(C)ccn23)n1 | {
"ESOL (logS)": -16.516032400000004,
"LogP": 8.512720000000005,
"Molecular Weight": 758.874,
"QED": 0.14219828542272886
} | C43H44F2N8O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc2cc(C)ccn2c1[14*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1... |
COCCN(Cc1ccco1)C(=O)Nc1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -8.6439144,
"LogP": 3.162700000000001,
"Molecular Weight": 316.3570000000001,
"QED": 0.7964593081687354
} | C17H20N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6... |
Cc1csc(=O)n1CC(=O)N1CCC(C)Sc2ccccc21 | {
"ESOL (logS)": -5.039192800000001,
"LogP": 3.135720000000002,
"Molecular Weight": 334.466,
"QED": 0.8472165200494671
} | C16H18N2O2S2 | ['[9*]n1c(C)csc1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC(C)Sc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C)Sc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
CNCC12CC3(C)CC1CC3(C)C2 | {
"ESOL (logS)": -3.8256894000000004,
"LogP": 2.4222,
"Molecular Weight": 179.30699999999996,
"QED": 0.6862131506718566
} | C12H21N | ['[5*]NC', '[4*]C[8*]', '[15*]C12CC3(C)CC1CC3(C)C2'] | [['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[15*]C12CC3(C)CC1CC3(C)C2', ['8', '15']]] |
CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccc(N=C=S)cc2)C[C@@H]1C | {
"ESOL (logS)": -10.506724600000002,
"LogP": 5.117000000000005,
"Molecular Weight": 407.5830000000001,
"QED": 0.47219605825349725
} | C24H29N3OS | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1CC[C@H]([15*])[C@@H](C)C1', '[4*]CC[8*]', '[16*]c1ccc(N=C=S)cc1'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CC[C@H]([15*])[C@@H](C)C1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CC[C@H]([15*])[C@@H](C)C1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc(N=C=S)cc1', ['8', '16']]] |
CC(=O)c1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -8.2927658,
"LogP": 2.5032000000000005,
"Molecular Weight": 337.37899999999996,
"QED": 0.6489108068728616
} | C19H19N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CO[C@H](CNCc1cc2ccccc2[nH]c1=O)c1ccccc1 | {
"ESOL (logS)": -7.7553642,
"LogP": 3.0054000000000007,
"Molecular Weight": 308.38100000000003,
"QED": 0.7358223923136725
} | C19H20N2O2 | ['[3*]OC', '[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]C[C@@H]([4*])[8*]', ['3', '4']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
CCOC1CC2(CCN(C(=O)c3cccnc3)CC2)C1 | {
"ESOL (logS)": -5.139883800000001,
"LogP": 2.5029000000000003,
"Molecular Weight": 274.3640000000001,
"QED": 0.8502091851814857
} | C16H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCC2(CC1)CC([15*])C2', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC2(CC1)CC([15*])C2', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CCCN1CCC[C@H]2Cc3cccc(O)c3C[C@H]21.Cl | {
"ESOL (logS)": -5.013343400000002,
"LogP": 3.403200000000003,
"Molecular Weight": 281.82699999999994,
"QED": 0.8980468614792172
} | C16H24ClNO | ['[4*]CCC', '[5*]N1CCC[C@H]2Cc3cccc(O)c3C[C@H]21', 'Cl'] | [['[4*]CCC', '[5*]N1CCC[C@H]2Cc3cccc(O)c3C[C@H]21', ['4', '5']]] |
O=C(OCCN1CCCC1=O)c1ccn(-c2c(F)cccc2F)n1 | {
"ESOL (logS)": -6.504633,
"LogP": 1.9297000000000002,
"Molecular Weight": 335.31,
"QED": 0.7834258130029264
} | C16H15F2N3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CCCC1=O', '[9*]n1ccc([14*])n1', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[9*]n1ccc([14*])n1', '[16*]c1c(F)cccc1F', ['9', '16']]] |
CNC(=O)c1cc(Cl)ccc1NCC(=O)Nc1cccc(C)c1 | {
"ESOL (logS)": -7.128109200000002,
"LogP": 3.0586200000000012,
"Molecular Weight": 331.80300000000005,
"QED": 0.7882845242463361
} | C17H18ClN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CC(C)CNC(=O)C(C)Nc1cccc(N2CCCS2(=O)=O)c1 | {
"ESOL (logS)": -7.1220912,
"LogP": 1.7990999999999997,
"Molecular Weight": 339.46100000000007,
"QED": 0.8282630238009595
} | C16H25N3O3S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCCS1(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCS1(=O)=O', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CC(C)C1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -8.5960584,
"LogP": 2.599400000000001,
"Molecular Weight": 376.5220000000001,
"QED": 0.7793078223058704
} | C20H28N2O3S | ['[8*]C(C)C', '[5*]N1CCCC1[13*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12'] | [['[4*]CC(O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[8*]C(C)C', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)Cn2cc(Cc3ccccc3)nn2)nn1 | {
"ESOL (logS)": -23.7610751,
"LogP": 5.249670000000003,
"Molecular Weight": 749.9649999999997,
"QED": 0.033428041742754704
} | C41H55N11O3 | ['[4*]CCC(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*][C@@H](C[8*])CCCCN', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*][C@@H](C[8*])... |
CCN1CCc2c(C#N)c(NCc3ccccc3)nc(NCCO)c2C1 | {
"ESOL (logS)": -8.0839902,
"LogP": 2.34758,
"Molecular Weight": 351.4540000000002,
"QED": 0.7100768242659906
} | C20H25N5O | ['[4*]CC', '[5*]N1CCc2c(C#N)c([14*])nc([14*])c2C1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CC', '[5*]N1CCc2c(C#N)c([14*])nc([14*])c2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(C#N)c([14*])nc([14*])c2C1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCc2c(C#N)c([14*])nc([14*])c2C1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '... |
CC(NC(=O)Cc1cn2ccsc2n1)c1nc2c(s1)CCCC2 | {
"ESOL (logS)": -6.4713122000000025,
"LogP": 3.1510000000000016,
"Molecular Weight": 346.4810000000002,
"QED": 0.7893384529790873
} | C16H18N4OS2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', '[14*]c1nc2c(s1)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc2c(s1)CCCC2', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
CN(C)c1ccc(C(=O)NC2CCCc3ccccc32)cc1 | {
"ESOL (logS)": -5.930067600000001,
"LogP": 3.5600000000000023,
"Molecular Weight": 294.39799999999997,
"QED": 0.9384700348637663
} | C19H22N2O | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)c1nnn(-c2nonc2N)c1CNC(C)C | {
"ESOL (logS)": -5.2604146,
"LogP": -0.09280000000000022,
"Molecular Weight": 295.30300000000005,
"QED": 0.700560244320371
} | C11H17N7O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N',... |
CCc1c(C)n(CCC(N)=O)c2ccccc12 | {
"ESOL (logS)": -5.5340658000000005,
"LogP": 2.3875200000000003,
"Molecular Weight": 230.31099999999998,
"QED": 0.8609536521602488
} | C14H18N2O | ['[8*]CC', '[9*]n1c(C)c([16*])c2ccccc21', '[8*]CCC(N)=O'] | [['[8*]CCC(N)=O', '[9*]n1c(C)c([16*])c2ccccc21', ['8', '9']], ['[8*]CC', '[9*]n1c(C)c([16*])c2ccccc21', ['8', '16']]] |
CCNC(=O)c1cccc(C)c1OCC(=O)NC1CCOCC1 | {
"ESOL (logS)": -6.7642054,
"LogP": 1.41872,
"Molecular Weight": 320.3890000000001,
"QED": 0.8309428640673996
} | C17H24N2O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '... |
CCCCS(=O)(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1 | {
"ESOL (logS)": -8.390691,
"LogP": 3.6843400000000024,
"Molecular Weight": 341.86400000000003,
"QED": 0.8711401216219754
} | C15H20ClN3O2S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nc(C)c(Cl)c1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1nc(C)c(Cl)c1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(NC(=O)CCc1cccs1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -7.275401000000002,
"LogP": 3.3293000000000017,
"Molecular Weight": 317.41000000000014,
"QED": 0.9199520200157397
} | C17H19NO3S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1cccs1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(C=C(C#N)C#N)cc1OC | {
"ESOL (logS)": -4.468835599999999,
"LogP": 2.13436,
"Molecular Weight": 214.22399999999996,
"QED": 0.7227231651060445
} | C12H10N2O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C(C#N)C#N', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C(C#N)C#N', ['7', '7']]] |
CC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1 | {
"ESOL (logS)": -7.153832200000001,
"LogP": 4.055300000000003,
"Molecular Weight": 343.386,
"QED": 0.7259220786491896
} | C21H17N3O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]NC1c2ccccc2C(=O)N1[10*]', '[14*]c1ccccn1'] | [['[5*]NC1c2ccccc2C(=O)N1[10*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]NC1c2ccccc2C(=O)N1[10*]', '[14*]c1ccccn1', ['10', '14']]] |
CC(C)(C)C(Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F | {
"ESOL (logS)": -15.297644000000007,
"LogP": 7.589600000000007,
"Molecular Weight": 613.5800000000004,
"QED": 0.1870205221029053
} | C27H38F6N3O4P | ['[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[4*]CC(F)(F)F', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '... |
COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)ccc2c1 | {
"ESOL (logS)": -13.109205800000003,
"LogP": 5.241000000000004,
"Molecular Weight": 488.60900000000015,
"QED": 0.3180381952138048
} | C28H28N2O4S | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[4*]C([8*])CC(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[4*]C([8*])CC(=O)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[4*]C([8*])CC(=O)CC[8*]', '[16*]c1ccc2cc([16*])ccc2c1', ['8', '16']], ['[4*]C([8*])CC(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(NC(=O)CNS(C)(=O)=O)c1ccc(C)cc1 | {
"ESOL (logS)": -6.4134198,
"LogP": 1.11152,
"Molecular Weight": 284.381,
"QED": 0.8214680709542077
} | C13H20N2O3S | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCCCCNC(=O)NC | {
"ESOL (logS)": -5.26541,
"LogP": 1.4956999999999998,
"Molecular Weight": 158.245,
"QED": 0.5847618800582663
} | C8H18N2O | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']]] |
CCCCCCC/C=C\C[C@@H]1CCC[C@@H]2CCCN12 | {
"ESOL (logS)": -10.672870800000002,
"LogP": 5.310100000000006,
"Molecular Weight": 263.4689999999999,
"QED": 0.42353135263091335
} | C18H33N | ['[7*]=CCCCCCCC', '[7*]=CC[8*]', '[13*][C@@H]1CCC[C@@H]2CCCN21'] | [['[7*]=CCCCCCCC', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[13*][C@@H]1CCC[C@@H]2CCCN21', ['8', '13']]] |
CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1 | {
"ESOL (logS)": -8.395218400000001,
"LogP": 0.8925000000000014,
"Molecular Weight": 419.5070000000002,
"QED": 0.6775246844170761
} | C19H25N5O4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
O=C(NC1(c2ncon2)CCOCC1)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -4.863033400000001,
"LogP": 1.994,
"Molecular Weight": 313.3570000000001,
"QED": 0.937482255702194
} | C17H19N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[14*]c1ncon1', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[14*]c1ncon1', '[15*]C1([15*])CCOCC1', ['14', '15']]] |
COCC(=O)NC1CCN(C(=O)Cc2ccccc2OC)CC1 | {
"ESOL (logS)": -6.5609308,
"LogP": 0.991300000000001,
"Molecular Weight": 320.3890000000001,
"QED": 0.8486934913055005
} | C17H24N2O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(Cn1cncn1)C(=O)NC1CC(=O)Nc2ccccc21 | {
"ESOL (logS)": -4.8956278,
"LogP": 1.1138999999999997,
"Molecular Weight": 299.334,
"QED": 0.8849228001232851
} | C15H17N5O2 | ['[1*]C(=O)C(C)C[8*]', '[9*]n1cncn1', '[5*]NC1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C(C)C[8*]', '[5*]NC1CC(=O)Nc2ccccc21', ['1', '5']], ['[1*]C(=O)C(C)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
O=C(Cc1ccc2ccccc2c1)NCc1nnc2ccccn12 | {
"ESOL (logS)": -6.1585388000000005,
"LogP": 2.7414000000000014,
"Molecular Weight": 316.364,
"QED": 0.6296207985031562
} | C19H16N4O | ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CCOc1cc(C(=O)N2CC(C)CC(C)C2)cc2occc12 | {
"ESOL (logS)": -6.218841200000002,
"LogP": 3.949600000000003,
"Molecular Weight": 301.386,
"QED": 0.8617917746597981
} | C18H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c2ccoc2c1', '[1*]C([6*])=O', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2ccoc2c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2ccoc2c1', ['6', '16']]] |
Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c(-c4ccccc4)cc23)cc1 | {
"ESOL (logS)": -9.673666200000005,
"LogP": 7.093100000000005,
"Molecular Weight": 430.48600000000016,
"QED": 0.31352975730408
} | C28H19FN4 | ['[16*]c1ccc(F)cc1', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', '[14*]c1cc2c([16*])ccnc2[nH]1', '[16*]c1ccccc1'] | [['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1cc2c([16*])ccnc2[nH]1', ['14', '16']], ['[14*]c1cc2c([16*])ccnc2[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)c1nc(CS(=O)(=O)c2ccccn2)no1 | {
"ESOL (logS)": -5.045319,
"LogP": 1.5619,
"Molecular Weight": 267.31,
"QED": 0.8352051796865914
} | C11H13N3O3S | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[8*]CS(=O)(=O)c1ccccn1'] | [['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CS(=O)(=O)c1ccccn1', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=C(CCCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1 | {
"ESOL (logS)": -8.800407600000003,
"LogP": 3.0695000000000014,
"Molecular Weight": 340.42300000000023,
"QED": 0.6126328086750324
} | C20H24N2O3 | ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
Cc1cccc(N(CC(N)=O)S(=O)(=O)c2ccccc2)c1 | {
"ESOL (logS)": -6.218740800000001,
"LogP": 1.67562,
"Molecular Weight": 304.371,
"QED": 0.9121771653267225
} | C15H16N2O3S | ['[16*]c1cccc(C)c1', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
NC(=O)c1ccsc1NC(=O)Cc1ccccc1 | {
"ESOL (logS)": -5.3617376,
"LogP": 2.0282,
"Molecular Weight": 260.318,
"QED": 0.8824441432215477
} | C13H12N2O2S | ['[6*]C(N)=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(=O)N/N=C/C2=Cc3ccccc3OC2C)cc1 | {
"ESOL (logS)": -6.532095800000001,
"LogP": 3.2753000000000014,
"Molecular Weight": 322.36400000000003,
"QED": 0.6940161249327919
} | C19H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)N/N=C/C1=Cc2ccccc2OC1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/C1=Cc2ccccc2OC1C', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=NNc1ncc(Cl)cc1Cl | {
"ESOL (logS)": -3.809902,
"LogP": 2.4817,
"Molecular Weight": 192.005,
"QED": 0.577832573323241
} | C5H3Cl2N3O | ['O=NNc1ncc(Cl)cc1Cl'] | [] |
COc1c(C)cnc(CNS(=O)(=O)c2cc(F)ccc2F)c1C | {
"ESOL (logS)": -6.884831600000001,
"LogP": 2.4637400000000005,
"Molecular Weight": 342.3670000000001,
"QED": 0.9062771345024452
} | C15H16F2N2O3S | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F'] | [['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']]] |
C=CCNC(=O)NCC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.9809702,
"LogP": 1.7636999999999998,
"Molecular Weight": 267.716,
"QED": 0.7117246294254789
} | C12H14ClN3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCOc1cc(NC(=O)CCn2cnc3ccccc3c2=O)ncn1 | {
"ESOL (logS)": -6.872821,
"LogP": 1.6139999999999997,
"Molecular Weight": 339.3550000000001,
"QED": 0.7324247177309685
} | C17H17N5O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
CCOC(=O)COC(=O)C1(c2cccc(Br)c2)CC1 | {
"ESOL (logS)": -6.934288800000001,
"LogP": 2.5870000000000006,
"Molecular Weight": 327.1740000000001,
"QED": 0.7802709976141298
} | C14H15BrO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Br)c1', ['15', '16']]] |
COc1ccc(CNS(=O)(=O)Cc2cc(C#N)ccc2F)cc1C | {
"ESOL (logS)": -7.7694938,
"LogP": 2.6340000000000012,
"Molecular Weight": 348.39900000000006,
"QED": 0.8702583032776265
} | C17H17FN2O3S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1cc(C#N)ccc1F'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1cc(C#N)ccc1F', ['8', '16']]] |
Cc1ccc(-c2nnc(NC(=O)COc3ccc(F)cc3Cl)o2)cc1C | {
"ESOL (logS)": -8.096846600000003,
"LogP": 4.163440000000003,
"Molecular Weight": 375.78700000000015,
"QED": 0.7239897423143697
} | C18H15ClFN3O3 | ['[16*]c1ccc(C)c(C)c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CS(=O)(=O)N1CCCCC1C(=O)NCCCOC1CCCCC1 | {
"ESOL (logS)": -7.8815996,
"LogP": 1.6560999999999995,
"Molecular Weight": 346.4930000000002,
"QED": 0.7114262575401523
} | C16H30N2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']]] |
CC(C)OCCN1Cc2ccccc2CC1C(N)=O | {
"ESOL (logS)": -5.7364566,
"LogP": 1.3235999999999999,
"Molecular Weight": 262.353,
"QED": 0.8705296674954813
} | C15H22N2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1Cc2ccccc2CC1[13*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1Cc2ccccc2CC1[13*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']]] |
C[C@H](C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 | {
"ESOL (logS)": -5.6440285999999995,
"LogP": 2.1031,
"Molecular Weight": 298.23799999999994,
"QED": 0.6798293065197587
} | C10H9F3O5S | ['[8*][C@H](C)C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)C(F)(F)F'] | [['[3*]OS(=O)(=O)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@H](C)C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(O)c(C(CCN2CCCC(C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 | {
"ESOL (logS)": -12.515547600000005,
"LogP": 4.689100000000004,
"Molecular Weight": 459.5830000000002,
"QED": 0.552741705814222
} | C26H37NO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', '[4*]CCC([8*])[8*]', '[5*]N1CCCC(C)C1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[4*]CCC([8... |
CC(C(=O)Nc1ccccc1Cl)c1nc(CO)cs1 | {
"ESOL (logS)": -6.1535598,
"LogP": 3.0310000000000015,
"Molecular Weight": 296.77899999999994,
"QED": 0.9114000926055663
} | C13H13ClN2O2S | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[14*]c1csc([14*])n1', '[8*]CO'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CO', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1cc2[nH]c(=O)c3sc4ccccc4c3c2cc1OC | {
"ESOL (logS)": -5.385760400000002,
"LogP": 3.9132000000000025,
"Molecular Weight": 311.3620000000001,
"QED": 0.610367357768935
} | C17H13NO3S | ['[3*]OC', '[16*]c1cc2[nH]c(=O)c3sc4ccccc4c3c2cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2[nH]c(=O)c3sc4ccccc4c3c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2[nH]c(=O)c3sc4ccccc4c3c2cc1[16*]', ['3', '16']]] |
Cc1cc(COC(=O)c2ccc3ccccc3n2)no1 | {
"ESOL (logS)": -5.212865000000001,
"LogP": 2.8882200000000005,
"Molecular Weight": 268.27200000000005,
"QED": 0.6832154786255165
} | C15H12N2O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
Cc1nc(C)n(CC2CCCN(Cc3ncc(C(C)(C)C)o3)C2)n1 | {
"ESOL (logS)": -6.407440000000001,
"LogP": 3.092640000000002,
"Molecular Weight": 331.46400000000006,
"QED": 0.8614031364717768
} | C18H29N5O | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
COCCN(Cc1ccco1)C(=O)c1cnn2c(-c3ccccc3)ccnc12 | {
"ESOL (logS)": -9.022982200000001,
"LogP": 3.278100000000002,
"Molecular Weight": 376.41600000000005,
"QED": 0.4949064883939256
} | C21H20N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1ccnc2c([16*])cnn12', '[1... |
NCCNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 | {
"ESOL (logS)": -6.029178,
"LogP": 3.6430000000000007,
"Molecular Weight": 323.24,
"QED": 0.8480244543705825
} | C13H11F6N3 | ['[4*]CCN', '[5*]N[5*]', '[14*]c1cc([16*])c2cccc([16*])c2n1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['8', '16']]] |
COc1ccc(O)c(C(=O)NCc2cccc(F)c2)c1 | {
"ESOL (logS)": -5.7327668,
"LogP": 2.4699,
"Molecular Weight": 275.279,
"QED": 0.9008233127629869
} | C15H14FNO3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(c1ccc(-c2cc(Cl)c(O)c(Cn3ccnn3)c2)s1)c1c(F)ccc(O)c1F | {
"ESOL (logS)": -8.638751000000003,
"LogP": 4.628700000000003,
"Molecular Weight": 447.8500000000001,
"QED": 0.43541888044946847
} | C20H12ClF2N3O3S | ['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1cc([16*])c(O)c(Cl)c1', '[8*]C[8*]', '[9*]n1ccnn1', '[16*]c1c(F)ccc(O)c1F'] | [['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1c(F)ccc(O)c1F', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc([16*])c(O)c(Cl)c1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1cc([16*])c(O)c(Cl)c1', ['14', '16']]] |
O=C(CSc1nccn1Cc1ccc(F)cc1)NC1CCCC1 | {
"ESOL (logS)": -8.0467604,
"LogP": 3.221400000000002,
"Molecular Weight": 333.43200000000013,
"QED": 0.8258223794527528
} | C17H20FN3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
Cn1cc(C(=O)OCc2cncs2)ccc1=O | {
"ESOL (logS)": -3.9709738,
"LogP": 1.1988,
"Molecular Weight": 250.27900000000002,
"QED": 0.7678432449222656
} | C11H10N2O3S | ['[16*]c1ccc(=O)n(C)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cncs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']]] |
CN(c1ccc(O)cc1)c1nc(-c2ccncc2)cs1 | {
"ESOL (logS)": -5.7383252,
"LogP": 3.678600000000001,
"Molecular Weight": 283.356,
"QED": 0.7963210766573215
} | C15H13N3OS | ['[5*]N([5*])C', '[16*]c1ccc(O)cc1', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[5*]N([5*])C', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccc(O)cc1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 | {
"ESOL (logS)": -17.3126448,
"LogP": 8.585300000000004,
"Molecular Weight": 826.759,
"QED": 0.15953390736712397
} | C39H34F8N2O7S | ['[6*]C(=O)O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc([16*])cc2)C1', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc([16*])cc2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc([16*])cc2)C1', ['3', '16']], ['[3... |
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F | {
"ESOL (logS)": -10.603039000000004,
"LogP": 6.126400000000005,
"Molecular Weight": 612.4850000000004,
"QED": 0.27580629804595913
} | C31H28Cl2FN3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1[15*]', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1[15*]', ['6', '13']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[... |
O=C(CC1CCCC1)NCCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.723653800000001,
"LogP": 2.8019000000000007,
"Molecular Weight": 271.36400000000003,
"QED": 0.8782031291022961
} | C16H21N3O | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCOC(=O)N1CCN(C(=O)Cc2cn(C)c3ccccc23)CC1 | {
"ESOL (logS)": -5.111825,
"LogP": 2.0214999999999996,
"Molecular Weight": 329.4000000000001,
"QED": 0.8655954716154801
} | C18H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
CC(C)[C@@](C)(O)CNC(=O)c1coc(-c2ccccc2)n1 | {
"ESOL (logS)": -6.4931434,
"LogP": 2.4784000000000006,
"Molecular Weight": 288.347,
"QED": 0.8859569820750421
} | C16H20N2O3 | ['[4*]C[C@](C)(O)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@](C)(O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(-c2nc(CN3CCOc4ccccc43)no2)cc1 | {
"ESOL (logS)": -6.389628400000001,
"LogP": 3.1442000000000014,
"Molecular Weight": 323.35200000000003,
"QED": 0.7349218286415872
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCOc2ccccc21'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COCCN(C(C)=O)c1nc(CN2CCCc3ccccc32)cs1 | {
"ESOL (logS)": -8.0418776,
"LogP": 3.095200000000002,
"Molecular Weight": 345.46799999999996,
"QED": 0.8070084214310024
} | C18H23N3O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
C=C[C@@]1(C)CC[C@H]2[C@](C)(C(=O)OC)[C@H]3C=C4C=C(OC)OC(=O)[C@@H]1[C@@]42OC3=O | {
"ESOL (logS)": -5.4429572,
"LogP": 2.2806000000000006,
"Molecular Weight": 388.41600000000017,
"QED": 0.416293315397983
} | C21H24O7 | ['[15*][C@]1(C)[C@H]2C=C3C=C(OC)OC(=O)[C@@H]4[C@]3(OC2=O)[C@H]1CC[C@]4(C)C=C', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]1(C)[C@H]2C=C3C=C(OC)OC(=O)[C@@H]4[C@]3(OC2=O)[C@H]1CC[C@]4(C)C=C', ['6', '15']]] |
CCC(OC)C(=O)NC1CCN(C(=O)C(C)(C)C)CC1 | {
"ESOL (logS)": -5.285041,
"LogP": 1.5646999999999995,
"Molecular Weight": 284.40000000000003,
"QED": 0.8521537963351847
} | C15H28N2O3 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CCc1nn(Cc2ccc(-c3nc4c(F)cc(F)cc4[nH]3)cc2)c(CC)c1CC(=O)O | {
"ESOL (logS)": -10.093620200000002,
"LogP": 4.504800000000002,
"Molecular Weight": 424.4510000000002,
"QED": 0.45742158307436454
} | C23H22F2N4O2 | ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c(F)cc(F)cc2[nH]1', '[8*]CC', '[8*]CC(=O)O'] | [['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '14']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC(=O)O', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '16']], ['[14*]c1nc2c(F)cc(F)cc2... |
COc1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n2cnnc2)cc1OC | {
"ESOL (logS)": -9.376922800000003,
"LogP": 4.337800000000003,
"Molecular Weight": 455.8240000000001,
"QED": 0.597758621352785
} | C19H17ClF3N5O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)N(C[8*])n1cnnc1', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)N(C[8*])n1cnnc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C(=O)N(C[8*])n1cnnc1', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*... |
CCN(CC)S(=O)(=O)c1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 | {
"ESOL (logS)": -10.5433588,
"LogP": 1.5829999999999995,
"Molecular Weight": 531.6240000000003,
"QED": 0.22466341244213006
} | C21H25N9O4S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']... |
COc1ccccc1NC(=O)Cn1nc2ncccn2c1=O | {
"ESOL (logS)": -4.466727,
"LogP": 0.5382999999999998,
"Molecular Weight": 299.29,
"QED": 0.7589753862060714
} | C14H13N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ncccn2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ncccn2c1=O', ['8', '9']]] |
COCCNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -10.253776400000003,
"LogP": 3.4838400000000025,
"Molecular Weight": 466.60600000000017,
"QED": 0.5070744054076209
} | C20H22N2O5S3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1', ['5', '14']]] |
CC(=O)Nc1ccc(F)c(-n2ccnc2-c2ccc(O)cc2Cl)c1 | {
"ESOL (logS)": -6.325072200000001,
"LogP": 3.995800000000002,
"Molecular Weight": 345.7610000000001,
"QED": 0.7537117909043143
} | C17H13ClFN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1ccnc1[14*]', '[16*]c1ccc(O)cc1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc(F)c([16*])c1', ['9', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc(O)cc1Cl', ['14', '16']]] |
CN(Cc1nccn1C)C(=O)Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -7.393895600000002,
"LogP": 3.2882000000000016,
"Molecular Weight": 319.408,
"QED": 0.7236082271635925
} | C20H21N3O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nccn1C', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccccc1C(=O)N1CCN(C2CC2)C(=O)C1 | {
"ESOL (logS)": -4.2822439999999995,
"LogP": 1.142,
"Molecular Weight": 274.32,
"QED": 0.8302988518307923
} | C15H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[15*]C1CC1', ['10', '15']]] |
COc1ccccc1-c1ccc2c(c1)C(CSC1CCCCC1)=CC(C)(C)N2 | {
"ESOL (logS)": -10.136123200000004,
"LogP": 7.015600000000005,
"Molecular Weight": 393.59600000000023,
"QED": 0.5897958347895496
} | C25H31NOS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC1=CC(C)(C)Nc2ccc([16*])cc21', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC1=CC(C)(C)Nc2ccc([16*])cc21', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']], ['[16*]c1ccccc1[16*]', '[4*]CC1=CC(C)(C)Nc2ccc([16*])cc21', ['16', '16']]] |
COc1ccc(CNC(=O)c2ccnc3ncccc23)cc1OC | {
"ESOL (logS)": -6.772292400000001,
"LogP": 2.577000000000001,
"Molecular Weight": 323.3520000000001,
"QED": 0.7810395902017678
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2ncccc12', '[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc2ncccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COCC(C)C(=O)N1CCOC(c2ccc(C(F)(F)F)cc2)C1 | {
"ESOL (logS)": -6.4755848,
"LogP": 2.8878000000000013,
"Molecular Weight": 331.334,
"QED": 0.8515101710705234
} | C16H20F3NO3 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C(C)C[4*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)C[4*]', ['3', '4']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1ccc(NC(=O)NC(C)C(C)CO)cc1C | {
"ESOL (logS)": -5.5604796,
"LogP": 2.44184,
"Molecular Weight": 250.342,
"QED": 0.7683093367148541
} | C14H22N2O2 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C(C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
CC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 | {
"ESOL (logS)": -7.410302400000002,
"LogP": 3.4317800000000016,
"Molecular Weight": 328.75500000000005,
"QED": 0.8526674568262461
} | C17H13ClN2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C#N', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1cc2ncn(-c3cc(OCc4ccccc4)c(C(N)=O)s3)c2cc1OC | {
"ESOL (logS)": -9.413418400000003,
"LogP": 3.7821000000000025,
"Molecular Weight": 409.4670000000002,
"QED": 0.5017680038209074
} | C21H19N3O4S | ['[3*]OC', '[9*]n1cnc2cc([16*])c([16*])cc21', '[14*]c1cc([16*])c([14*])s1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[6*]C(N)=O', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[9*]n1cnc2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])c([14*])s1', ['3', '16']], ['[3*]OC', '[9*]n1cnc2cc([16*])c([16*])cc21', ['3', '16']], ['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']... |
Cc1ccsc1CNC(=O)COc1cccc(S(C)(=O)=O)c1 | {
"ESOL (logS)": -7.3463042,
"LogP": 2.15522,
"Molecular Weight": 339.43800000000005,
"QED": 0.8751951301643017
} | C15H17NO4S2 | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(S(C)(=O)=O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
CC1(C)COCCN1C(=O)c1cccc(NC(N)=O)c1 | {
"ESOL (logS)": -3.6091748,
"LogP": 1.4282,
"Molecular Weight": 277.324,
"QED": 0.8571911759001056
} | C14H19N3O3 | ['[5*]N1CCOCC1(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1(C)C', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(C)(C)NC(=O)CNc1cccc(C(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -5.320239000000001,
"LogP": 1.4855999999999996,
"Molecular Weight": 319.40500000000014,
"QED": 0.8818857538266769
} | C17H25N3O3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.