smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Fc1ccc(Cn2cc(CSC(=S)N3CCOCC3)nn2)cc1 | {
"ESOL (logS)": -6.048206000000001,
"LogP": 2.3158000000000003,
"Molecular Weight": 352.4600000000001,
"QED": 0.7870341008261158
} | C15H17FN4OS2 | ['[16*]c1ccc(F)cc1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[11*]SC(=S)N1CCOCC1'] | [['[4*]C[8*]', '[11*]SC(=S)N1CCOCC1', ['4', '11']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COC(=O)C(C)NS(=O)(=O)c1cc(N)ccc1Cl | {
"ESOL (logS)": -4.633072800000001,
"LogP": 0.7620000000000005,
"Molecular Weight": 292.744,
"QED": 0.6304895183847783
} | C10H13ClN2O4S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)ccc1Cl'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)ccc1Cl', ['5', '12']]] |
COc1cccc(NC(=O)CCC(=O)c2ccc(F)c(F)c2)c1 | {
"ESOL (logS)": -8.2479534,
"LogP": 3.575000000000002,
"Molecular Weight": 319.30699999999996,
"QED": 0.828146139562529
} | C17H15F2NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/O)CC[C@]12O | {
"ESOL (logS)": -4.454118600000003,
"LogP": 3.5811000000000024,
"Molecular Weight": 335.48800000000006,
"QED": 0.38946204620210517
} | C20H33NO3 | ['C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/O)CC[C@]12O'] | [] |
CCSc1ccc(NC(=O)c2ccc(OC)cc2)cn1 | {
"ESOL (logS)": -7.1742414000000005,
"LogP": 3.4545000000000012,
"Molecular Weight": 288.37199999999996,
"QED": 0.8561051647837538
} | C15H16N2O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
Cc1c(C(=O)NC2CCCCC2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12 | {
"ESOL (logS)": -10.107107600000003,
"LogP": 5.7321200000000045,
"Molecular Weight": 442.5600000000002,
"QED": 0.5096530683518679
} | C23H27FN4O2S | ['[14*]c1sc2ncnc([14*])c2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1sc2ncnc([14*])c2c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1... |
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCCC1c1ccsc1 | {
"ESOL (logS)": -5.5606952,
"LogP": 1.7294199999999995,
"Molecular Weight": 333.41299999999995,
"QED": 0.8932509392698147
} | C16H19N3O3S | ['[16*]c1c(C)[nH]c(=O)[nH]c1=O', '[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', '[16*]c1ccsc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccsc1', ['13', '16']]] |
O=C(NCC1CCCC1)c1nnc2ccc(N3CCOCC3)cc2n1 | {
"ESOL (logS)": -5.577055000000001,
"LogP": 1.7813999999999999,
"Molecular Weight": 341.4150000000002,
"QED": 0.9130148327545371
} | C18H23N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1', '[14*]c1nnc2ccc([16*])cc2n1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nnc2ccc([16*])cc2n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc2ccc([16*])cc2n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=C1CCC(C(=O)NC2CCc3c(F)cccc32)N1 | {
"ESOL (logS)": -3.4430747999999993,
"LogP": 1.2078000000000002,
"Molecular Weight": 262.28399999999993,
"QED": 0.8412938503585224
} | C14H15FN2O2 | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[5*]NC1CCc2c(F)cccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCc2c(F)cccc21', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']]] |
CCc1ccc(CN(C)CCc2nccs2)o1 | {
"ESOL (logS)": -7.441265400000001,
"LogP": 2.9730000000000016,
"Molecular Weight": 250.367,
"QED": 0.7890295888722556
} | C13H18N2OS | ['[8*]CC', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']]] |
O=C(O)C1CCC(NC(=O)C2(CS)CCc3ccccc3C2)CC1 | {
"ESOL (logS)": -6.354569000000002,
"LogP": 2.8511000000000015,
"Molecular Weight": 347.48000000000013,
"QED": 0.7339055562104614
} | C19H25NO3S | ['[6*]C(=O)O', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCc2ccccc2C1', '[8*]CS'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[6*]C(=O)O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCc2ccccc2C1', ['6', '15']], ['[8*]CS', '[15*]C1([15*])CCc2ccccc2C1', ['8', '15']]] |
C=C(C(=O)OC)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@H]2C1 | {
"ESOL (logS)": -6.412906800000004,
"LogP": 5.126200000000005,
"Molecular Weight": 332.4840000000001,
"QED": 0.3045677648559308
} | C21H32O3 | ['[1*]C(=O)C(=C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@H]2C1', '[3*]OC'] | [['[1*]C(=O)C(=C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@H]2C1', '[3*]OC', ['1', '3']]] |
OC1CS[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H]1O | {
"ESOL (logS)": -6.339084400000001,
"LogP": 2.712400000000001,
"Molecular Weight": 412.3020000000001,
"QED": 0.5673671537889355
} | C16H15Cl2N5O2S | ['[13*][C@@H]1SCC(O)[C@@H]1O', '[9*]n1cnc2c([14*])nc(Cl)nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1cnc2c([14*])nc(Cl)nc21', '[13*][C@@H]1SCC(O)[C@@H]1O', ['9', '13']]] |
CCCCS(=O)(=O)NC(C)c1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -8.2672618,
"LogP": 2.652800000000001,
"Molecular Weight": 307.41900000000004,
"QED": 0.8550254387664216
} | C15H21N3O2S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(NCCCn1cccn1)Nc1cnn(-c2ccncc2)c1 | {
"ESOL (logS)": -6.7379918,
"LogP": 1.6756,
"Molecular Weight": 311.34900000000005,
"QED": 0.6777132160244416
} | C15H17N7O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[9*]n1cc([16*])cn1', '[16*]c1ccncc1', ['9', '16']]] |
CCOC(=O)Cn1nc(-n2cc(Cn3c(N)nc(C(F)(F)F)cc3=O)nn2)c2ccc(C(F)(F)F)nc21 | {
"ESOL (logS)": -7.8504744,
"LogP": 1.7999000000000003,
"Molecular Weight": 531.3770000000001,
"QED": 0.2904002728691246
} | C19H15F6N9O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccc([14*])nc21', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[9*]n1c(N)nc([14*])cc1=O', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(N)nc([14*])cc1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1c(N)nc([14*])cc1=O', ['8', '14']], ['[8*]... |
Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2c(C)noc2n1 | {
"ESOL (logS)": -4.9285186,
"LogP": 2.0747799999999996,
"Molecular Weight": 326.35600000000005,
"QED": 0.7671396204551781
} | C17H18N4O3 | ['[16*]c1cc(C)nc2onc(C)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2onc(C)c12', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
COc1cc(Nc2nccc(Nc3cc(C4CCCCC4)no3)n2)cc(OC)c1OC | {
"ESOL (logS)": -10.837970800000004,
"LogP": 5.025300000000003,
"Molecular Weight": 425.48900000000026,
"QED": 0.5142882214322859
} | C22H27N5O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[15*]C1CCCCC1', '[3*]OC', '[3*]OC'] | [['[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']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([... |
CCc1nc2ccccc2c(=O)n1NC(=O)Nc1ccc(C)cc1 | {
"ESOL (logS)": -5.579721200000001,
"LogP": 3.0429200000000014,
"Molecular Weight": 322.36800000000005,
"QED": 0.7779543962925521
} | C18H18N4O2 | ['[8*]CC', '[1*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CC', '[1*]C(=O)Nn1c([14*])nc2ccccc2c1=O', ['8', '14']]] |
CNC(=O)c1cc(NC(=O)N(CC(C)C)CC(C)C)ccc1F | {
"ESOL (logS)": -8.1198104,
"LogP": 3.3312000000000017,
"Molecular Weight": 323.412,
"QED": 0.8433174762397648
} | C17H26FN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([... |
Cc1ccc(Cn2ncn(-c3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)c2=O)cc1 | {
"ESOL (logS)": -10.105020800000002,
"LogP": 2.730220000000001,
"Molecular Weight": 540.4810000000001,
"QED": 0.30102379207149804
} | C25H20F4N8O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1cnn([9*])c1=O', '[14*]c1ccc([16*])cn1', '[8*]CC([8*])(O)C([8*])(F)F', '[9*]n1cnnn1', '[16*]c1ccc(F)cc1F'] | [['[8*]C[8*]', '[9*]n1cnn([9*])c1=O', ['8', '9']], ['[8*]CC([8*])(O)C([8*])(F)F', '[9*]n1cnnn1', ['8', '9']], ['[8*]CC([8*])(O)C([8*])(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[8*]CC([8*])(O)C([8*])(F)F', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[9*]n1cnn([9*])c1=O', '[1... |
COc1ccc(-c2noc(-c3cc(C)cc(C)c3)n2)cc1OC | {
"ESOL (logS)": -6.9379018000000015,
"LogP": 4.037640000000002,
"Molecular Weight": 310.35300000000007,
"QED": 0.7276888508037153
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[16*]c1cc(C)cc(C)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cc(C)cc(C)c1', ['14', '16']]] |
CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1 | {
"ESOL (logS)": -6.849740400000002,
"LogP": 2.680300000000001,
"Molecular Weight": 325.34700000000004,
"QED": 0.7826100401572141
} | C17H16FN5O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
NC(=O)CCC1CCCN(C(=O)Nc2cccc(-c3nnco3)c2)C1 | {
"ESOL (logS)": -6.621979400000001,
"LogP": 2.2459999999999996,
"Molecular Weight": 343.3870000000001,
"QED": 0.8638699295731276
} | C17H21N5O3 | ['[8*]CCC(N)=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnco1'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCC(N)=O', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[14*]c1nnco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3cccc4ccc(Cl)cc34)C2SC1 | {
"ESOL (logS)": -6.368231200000002,
"LogP": 2.251500000000002,
"Molecular Weight": 431.9010000000001,
"QED": 0.6398194710079323
} | C20H18ClN3O4S | ['[15*]C1C(=O)N2C(C(=O)O)=C(C)CSC12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])N', '[16*]c1cccc2ccc(Cl)cc12'] | [['[1*]C(=O)[C@@H]([8*])N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C(=O)N2C(C(=O)O)=C(C)CSC12', ['5', '15']], ['[1*]C(=O)[C@@H]([8*])N', '[16*]c1cccc2ccc(Cl)cc12', ['8', '16']]] |
CNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2F)S1 | {
"ESOL (logS)": -0.8797035999999997,
"LogP": -0.9066000000000001,
"Molecular Weight": 236.268,
"QED": 0.549654318852978
} | C8H13FN2O3S | ['[13*][C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](F)[C@@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](F)[C@@H]1O', ['8', '13']]] |
O=C(Nc1cccc2cn[nH]c12)c1cn2cccnc2n1 | {
"ESOL (logS)": -3.7537819999999997,
"LogP": 1.8578999999999997,
"Molecular Weight": 278.27500000000003,
"QED": 0.5854912690643784
} | C14H10N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']]] |
Nc1cc(C(=O)N2CCC(c3ccc4c(c3)OCO4)C(O)C2)ccn1 | {
"ESOL (logS)": -3.7798284000000004,
"LogP": 1.3830999999999998,
"Molecular Weight": 341.3670000000001,
"QED": 0.8563778734817236
} | C18H19N3O4 | ['[16*]c1ccnc(N)c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C(O)C1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc(N)c1', ['6', '16']], ['[5*]N1CCC([15*])C(O)C1', '[16*]c1ccc2c(c1)OCO2', ['15', '16']]] |
O=S(=O)(c1cccc(Cl)c1)n1cc(C2CCCNC2)c2ccccc21 | {
"ESOL (logS)": -6.5735176000000015,
"LogP": 3.998700000000002,
"Molecular Weight": 374.8930000000001,
"QED": 0.7534491717186713
} | C19H19ClN2O2S | ['[16*]c1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccccc12', '[15*]C1CCCNC1'] | [['[15*]C1CCCNC1', '[16*]c1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccccc12', ['15', '16']]] |
O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.981328800000004,
"LogP": 4.281900000000004,
"Molecular Weight": 428.98900000000026,
"QED": 0.5703552698721721
} | C22H25ClN4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.0827100000000005,
"LogP": 1.4671199999999998,
"Molecular Weight": 304.26200000000006,
"QED": 0.6764168778829781
} | C13H12N4O5 | ['[9*]n1c([N+](=O)[O-])cnc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']]] |
Cc1ccc(Cl)cc1NCCc1nccs1 | {
"ESOL (logS)": -6.471671600000001,
"LogP": 3.759520000000002,
"Molecular Weight": 252.77,
"QED": 0.896351745898376
} | C12H13ClN2S | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nccs1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']]] |
O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCCCNC(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -13.361108400000004,
"LogP": 6.286900000000006,
"Molecular Weight": 714.8970000000002,
"QED": 0.21861619787681766
} | C39H58N2O10 | ['[1*]C(=O)C[8*]', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3', ['8', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3', ['8... |
O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(CN2CCOCC2)cc1 | {
"ESOL (logS)": -8.522872600000005,
"LogP": 4.4775000000000045,
"Molecular Weight": 391.2980000000003,
"QED": 0.7647441679280763
} | C20H20Cl2N2O2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1[nH]cnc2c1nc1c(Cl)cc(Br)cn12 | {
"ESOL (logS)": -2.618614,
"LogP": 1.9867,
"Molecular Weight": 299.51500000000004,
"QED": 0.6902549245060193
} | C9H4BrClN4O | ['O=c1[nH]cnc2c1nc1c(Cl)cc(Br)cn12'] | [] |
C[C@H](O)[C@H](C)[C@@H](Cc1ccccc1)C(=O)[O-] | {
"ESOL (logS)": -5.0335342,
"LogP": 0.6120999999999999,
"Molecular Weight": 221.276,
"QED": 0.7922095528830799
} | C13H17O3- | ['[8*]C[C@@H](C(=O)[O-])[C@@H](C)[C@H](C)O', '[16*]c1ccccc1'] | [['[8*]C[C@@H](C(=O)[O-])[C@@H](C)[C@H](C)O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(F)c1O | {
"ESOL (logS)": -12.393837400000002,
"LogP": 5.739900000000005,
"Molecular Weight": 561.2420000000002,
"QED": 0.38241704835539003
} | C22H24Br2FNO5 | ['[8*]C(C)C', '[16*]c1cc([16*])c(O)c(F)c1', '[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*][C@H](C(=O)O)C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)c(F)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc(Br)c([16*])c(Br... |
Cc1c(C(=O)NN2CCCCC2)nn2c1-c1ccc(Cl)cc1-c1cc(Cl)ccc1-2 | {
"ESOL (logS)": -7.033047600000003,
"LogP": 5.386620000000004,
"Molecular Weight": 427.3350000000001,
"QED": 0.4368723567908033
} | C22H20Cl2N4O | ['[14*]c1nn2c3ccc(Cl)cc3c3cc(Cl)ccc3c2c1C', '[6*]C(=O)NN1CCCCC1'] | [['[6*]C(=O)NN1CCCCC1', '[14*]c1nn2c3ccc(Cl)cc3c3cc(Cl)ccc3c2c1C', ['6', '14']]] |
COc1cc(C)c(S(=O)(=O)N(C)C(C)(C)C#N)cc1C | {
"ESOL (logS)": -5.781504,
"LogP": 2.2347200000000003,
"Molecular Weight": 296.392,
"QED": 0.8539981626713204
} | C14H20N2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', '[5*]N([5*])C', '[4*]C(C)(C)C#N'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['3', '16']], ['[4*]C(C)(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['5', '12']]] |
COc1ccc(CN(C)Cc2cnc(-c3ccsc3)s2)cc1O | {
"ESOL (logS)": -8.623371400000002,
"LogP": 4.217800000000004,
"Molecular Weight": 346.47700000000003,
"QED": 0.7258303887015883
} | C17H18N2O2S2 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccsc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1ccsc1', ['14', '16']]] |
C=C1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)C1 | {
"ESOL (logS)": -8.972520200000002,
"LogP": 4.115600000000003,
"Molecular Weight": 402.5310000000002,
"QED": 0.6768944834580326
} | C24H34O5 | ['[15*][C@@H]1[C@@H]2C(=CC(=C)C[C@@H]2[15*])C=C[C@@H]1C', '[8*]CC[8*]', '[13*][C@@H]1C[C@@H](O)CC(=O)O1', '[3*]O[3*]', '[1*]C(=O)[C@@H](C)CC'] | [['[1*]C(=O)[C@@H](C)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2C(=CC(=C)C[C@@H]2[15*])C=C[C@@H]1C', ['3', '15']], ['[8*]CC[8*]', '[13*][C@@H]1C[C@@H](O)CC(=O)O1', ['8', '13']], ['[8*]CC[8*]', '[15*][C@@H]1[C@@H]2C(=CC(=C)C[C@@H]2[15*])C=C[C@@H]1C', ['8', '15']]] |
CCN(CC)CCCNc1ccc(NCCCN(C)CCCNc2ccc(NCCCN(CC)CC)c3c2C(=O)c2cnccc2C3=O)c2c1C(=O)c1ccncc1C2=O | {
"ESOL (logS)": -25.664726800000004,
"LogP": 6.5510000000000055,
"Molecular Weight": 816.0640000000001,
"QED": 0.048962551457951
} | C47H61N9O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c2c1C(=O)c1ccncc1C2=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c2c1C(=O)c1ccncc1C2=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4... |
Nc1ccc(NC(=O)NC2CCCCC2)c(Br)c1 | {
"ESOL (logS)": -5.121573200000001,
"LogP": 3.4855000000000027,
"Molecular Weight": 312.21099999999996,
"QED": 0.7318713199262094
} | C13H18BrN3O | ['[16*]c1ccc(N)cc1Br', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1Br', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1cc(C(=O)Nc2ccc(Br)cc2F)no1 | {
"ESOL (logS)": -4.886673400000001,
"LogP": 3.1369200000000017,
"Molecular Weight": 299.09900000000005,
"QED": 0.9265255803371057
} | C11H8BrFN2O2 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
Cc1cc2cccc(C(=O)N3CCOC(CCN(C)C)C3)c2o1 | {
"ESOL (logS)": -6.0940558000000005,
"LogP": 2.53392,
"Molecular Weight": 316.40100000000007,
"QED": 0.8694371665005861
} | C18H24N2O3 | ['[16*]c1cccc2cc(C)oc12', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[4*]CC[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cc(C)oc12', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
Cc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)on1 | {
"ESOL (logS)": -5.4065986000000015,
"LogP": 3.9075200000000017,
"Molecular Weight": 304.65500000000003,
"QED": 0.9149418284873998
} | C12H8ClF3N2O2 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CCN(Cc1cccc(C)c1)C(=O)c1ccc(-n2ccnc2)nc1 | {
"ESOL (logS)": -7.302407800000001,
"LogP": 3.2380200000000015,
"Molecular Weight": 320.396,
"QED": 0.7249874674015754
} | C19H20N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
Cc1nc2ccccc2nc1SCC(=O)NC(=O)N(C)c1ccccc1 | {
"ESOL (logS)": -6.819804800000001,
"LogP": 3.4029200000000017,
"Molecular Weight": 366.446,
"QED": 0.7164105798248053
} | C19H18N4O2S | ['[14*]c1nc2ccccc2nc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2nc1C', ['11', '14']]] |
COc1c(CNC2(c3noc(C)n3)CCC2)c(C(C)C)nn1C.Cl | {
"ESOL (logS)": -7.744015600000001,
"LogP": 2.8343200000000013,
"Molecular Weight": 355.87000000000006,
"QED": 0.858003467349521
} | C16H26ClN5O2 | ['[3*]OC', '[14*]c1nn(C)c([14*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[14*]c1noc(C)n1', '[8*]C(C)C', 'Cl'] | [['[3*]OC', '[14*]c1nn(C)c([14*])c1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCC1', ['14', '15']]] |
O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 | {
"ESOL (logS)": -8.975765000000003,
"LogP": 4.245200000000004,
"Molecular Weight": 498.59500000000014,
"QED": 0.5716804967485339
} | C27H28F2N2O3S | ['[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[8*]CO', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1F'] | [['[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[8*]CO', '[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', ['8', '13']], ['[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1F', ['16', '16']]] |
O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -11.730034200000004,
"LogP": 4.423100000000004,
"Molecular Weight": 598.6260000000002,
"QED": 0.16872428781423476
} | C29H26F4N6O2S | ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c(=O)nc1[14*]', '[8*]C[8*]', '[16*]c1cncnc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c(=O)nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)nc1[14*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1cncnc1', ['8', ... |
C#C[C@]1(CO)OC(N2C=CC(N)NC2=O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -0.532468400000001,
"LogP": -2.7474999999999983,
"Molecular Weight": 269.257,
"QED": 0.3457567192478141
} | C11H15N3O5 | ['[13*]C1O[C@@]([13*])(C#C)[C@@H](O)[C@@H]1O', '[8*]CO', '[10*]N1C=CC(N)NC1=O'] | [['[8*]CO', '[13*]C1O[C@@]([13*])(C#C)[C@@H](O)[C@@H]1O', ['8', '13']], ['[10*]N1C=CC(N)NC1=O', '[13*]C1O[C@@]([13*])(C#C)[C@@H](O)[C@@H]1O', ['10', '13']]] |
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)N(C)C)cc1.[Na+] | {
"ESOL (logS)": -14.5258876,
"LogP": 1.3624000000000014,
"Molecular Weight": 665.738,
"QED": 0.17435869546719152
} | C37H41FN3NaO6 | ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', '[8*]CC[C@@H](O)C[C@@H](O)CC(=O)[O-]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', ['8', '... |
CCc1nc(CC(=O)NCCc2ccc(Cl)cc2)cs1 | {
"ESOL (logS)": -7.984759800000001,
"LogP": 3.2603000000000018,
"Molecular Weight": 308.834,
"QED": 0.8897301029341054
} | C15H17ClN2OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(Br)cc1-c1cc(=O)[nH]cn1 | {
"ESOL (logS)": -4.1899158,
"LogP": 2.208,
"Molecular Weight": 281.109,
"QED": 0.9177567545532315
} | C11H9BrN2O2 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[14*]c1cc(=O)[nH]cn1'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[14*]c1cc(=O)[nH]cn1', '[16*]c1ccc(Br)cc1[16*]', ['14', '16']]] |
Cc1cc(C(C)NS(=O)(=O)c2cccc(C#N)c2)c(C)s1 | {
"ESOL (logS)": -6.520677400000001,
"LogP": 3.2761200000000015,
"Molecular Weight": 320.439,
"QED": 0.9395740386034758
} | C15H16N2O2S2 | ['[16*]c1cc(C)sc1C', '[4*]C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
CN(C)C(=N)CS.Cl | {
"ESOL (logS)": -1.8273572999999999,
"LogP": 0.87687,
"Molecular Weight": 154.66600000000003,
"QED": 0.3276031999612085
} | C4H11ClN2S | ['CN(C)C(=N)CS', 'Cl'] | [] |
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1 | {
"ESOL (logS)": -13.193966800000002,
"LogP": 8.462200000000003,
"Molecular Weight": 522.3840000000004,
"QED": 0.23081501226076317
} | C28H21Cl2NO5 | ['[8*]C(C)C', '[14*]c1noc([14*])c1[16*]', '[16*]c1c(Cl)cccc1Cl', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc2cc([16*])ccc2o1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cc2cc([16*])ccc2o1', ['6', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[14*]c1noc([14*])c1[16*]', '[16*]c1c(Cl)cccc1Cl', ['14'... |
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCC4CCCC4)c3)cc21 | {
"ESOL (logS)": -8.516695200000001,
"LogP": 3.628800000000002,
"Molecular Weight": 378.4760000000002,
"QED": 0.6429690963555089
} | C22H26N4O2 | ['[16*]c1cnc2[nH]c(=O)n(C)c2c1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[15*]C1CCCC1', ['8', '15']], ['[16*]c1cnc2[nH]c(=O)n(C)c2c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O | {
"ESOL (logS)": -12.562586600000005,
"LogP": 0.258100000000005,
"Molecular Weight": 482.5780000000003,
"QED": 0.17137982114807762
} | C23H38N4O7 | ['[4*][C@@H](CCCCN)C(=O)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*][C@@H](CCCCN)C(=O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13... |
O=S(=O)(Cc1ccccc1F)NCC1(CO)CC1 | {
"ESOL (logS)": -6.2857278,
"LogP": 1.0176,
"Molecular Weight": 273.32900000000006,
"QED": 0.8128957603026108
} | C12H16FNO3S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccccc1Cc1c(O)nc2n(c1=O)CCS2 | {
"ESOL (logS)": -3.8558456,
"LogP": 1.9538200000000001,
"Molecular Weight": 274.34499999999997,
"QED": 0.8505092120358311
} | C14H14N2O2S | ['[16*]c1ccccc1C', '[8*]C[8*]', '[16*]c1c(O)nc2n(c1=O)CCS2'] | [['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(O)nc2n(c1=O)CCS2', ['8', '16']]] |
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@]2(C)[C@]12CO2 | {
"ESOL (logS)": -7.578868400000001,
"LogP": 1.6926999999999996,
"Molecular Weight": 466.52700000000027,
"QED": 0.26971833965493713
} | C24H34O9 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1[C@@H](O)[C@]2(C)[C@@]3([15*])C[C@H]([15*])C(C)=C[C@H]3O[C@H]1[C@@]21CO1', '[3*]O[3*]', '[1*]C(=O)CC(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H](O)[C@]2(C)[C@@]3([15*])C[C@H]([15*])C(C)=C[C@H]3O[C@H]1[C@@]21CO1', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H](O... |
CC(=O)Nc1cccc(OCCNC(=O)C2CC=CC2)c1 | {
"ESOL (logS)": -7.0646574,
"LogP": 2.1062,
"Molecular Weight": 288.347,
"QED": 0.6220546444629781
} | C16H20N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(C(=O)N(C)CCO)CC3)cc12 | {
"ESOL (logS)": -8.820979000000005,
"LogP": 3.6507200000000024,
"Molecular Weight": 446.61700000000036,
"QED": 0.709027504856175
} | C23H34N4O3S | ['[9*]n1nc(C)c2cc([14*])sc21', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[9*]n1nc(C)c2cc... |
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)O | {
"ESOL (logS)": -12.563811000000001,
"LogP": 2.9982000000000006,
"Molecular Weight": 400.47500000000025,
"QED": 0.286743178370535
} | C22H28N2O5 | ['[8*]C[C@H](N)CN(O)C(=O)CCCCC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[C@H](N)CN(O)C(=O)CCCCC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1ccnc(OC2CCCC2)c1)C1CC(=O)N(C2CC2)C1 | {
"ESOL (logS)": -7.3582104,
"LogP": 2.0301,
"Molecular Weight": 343.42700000000013,
"QED": 0.8578197237754683
} | C19H25N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCCC1', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[15... |
CCCCCOCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1C(=O)OCC | {
"ESOL (logS)": -10.376242400000002,
"LogP": 3.3198000000000016,
"Molecular Weight": 362.3820000000002,
"QED": 0.31689768463773754
} | C18H22N2O6 | ['[4*]CCCCC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1[16*]', ['8', '14']]] |
COC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1 | {
"ESOL (logS)": -13.31654,
"LogP": 8.693380000000001,
"Molecular Weight": 518.6630000000001,
"QED": 0.12282174595325393
} | C31H22N2O2S2 | ['[3*]OC', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([14*])s1', '[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])C#N', '[3*]OC', ['1', '3']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([14*])s1', ['7', '7']], ['[7*]=Cc1ccc([14*])s1', '[14*]c1ccc([14*])s1', [... |
CCCC1CN(c2ccnc(N)n2)CC1NC(=O)C(C)(C)NC(C)=O | {
"ESOL (logS)": -6.2839942,
"LogP": 0.6946000000000006,
"Molecular Weight": 348.4510000000001,
"QED": 0.6971403193013356
} | C17H28N6O2 | ['[8*]CCC', '[5*]N1CC([15*])C([15*])C1', '[14*]c1ccnc(N)n1', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C([15*])C1', '[14*]c1ccnc(N)n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CC([15*])C([15*])C1', ['5', '15']], ['[8*]CCC', '[5*]N1CC([15*])C([15*])C1', ['8', '15']]] |
NC(=O)C(CCC(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.2306614,
"LogP": 1.8147000000000002,
"Molecular Weight": 344.7420000000001,
"QED": 0.8244557396598078
} | C11H12ClF3N2O3S | ['[4*]C(CCC(F)(F)F)C(N)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[4*]C(CCC(F)(F)F)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
Cc1ccccc1-c1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C | {
"ESOL (logS)": -5.9169512000000015,
"LogP": 4.194640000000002,
"Molecular Weight": 368.4400000000001,
"QED": 0.5571433051034459
} | C23H20N4O | ['[16*]c1ccccc1C', '[14*]c1nc2c([16*])cccc2nc1C', '[14*]c1cc2c([nH]1)CCNC2=O'] | [['[14*]c1nc2c([16*])cccc2nc1C', '[16*]c1ccccc1C', ['14', '16']], ['[14*]c1cc2c([nH]1)CCNC2=O', '[14*]c1nc2c([16*])cccc2nc1C', ['14', '16']]] |
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc2cccnc12 | {
"ESOL (logS)": -5.973105200000001,
"LogP": 2.332,
"Molecular Weight": 349.34600000000006,
"QED": 0.7545232158755741
} | C19H15N3O4 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
CC(=O)c1ccc(NC(=O)C(C)CN(C)C(=O)OC(C)(C)C)cc1C | {
"ESOL (logS)": -7.662992200000002,
"LogP": 3.639120000000003,
"Molecular Weight": 348.4430000000001,
"QED": 0.8244036987448732
} | C19H28N2O4 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([1... |
COC(=O)c1ccc(Oc2cccc(N(C)C)c2)c(N)c1 | {
"ESOL (logS)": -6.0148832,
"LogP": 2.9137000000000004,
"Molecular Weight": 286.331,
"QED": 0.6912579485836103
} | C16H18N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
O=C(Cc1cccs1)NC1CCN(c2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.535572400000001,
"LogP": 3.214900000000002,
"Molecular Weight": 318.4170000000001,
"QED": 0.9386359111714342
} | C17H19FN2OS | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C#N)Cn1c(=O)ccc2cc(Br)ccc21 | {
"ESOL (logS)": -4.769036000000001,
"LogP": 2.923680000000001,
"Molecular Weight": 291.148,
"QED": 0.8536579524961798
} | C13H11BrN2O | ['[8*]CC(C)C#N', '[9*]n1c(=O)ccc2cc(Br)ccc21'] | [['[8*]CC(C)C#N', '[9*]n1c(=O)ccc2cc(Br)ccc21', ['8', '9']]] |
COc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)c(OC)c1 | {
"ESOL (logS)": -6.338946200000001,
"LogP": 3.017900000000001,
"Molecular Weight": 317.3660000000001,
"QED": 0.8029038798799567
} | C16H15NO4S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2c[nH]c3ccccc23)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2c[nH]c3ccccc23)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2c[nH]c3ccccc23)c([16*])c1', ['3', '16']]] |
CCN(CC)Cc1ccccc1CNC(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -9.875446800000002,
"LogP": 4.611600000000004,
"Molecular Weight": 346.47400000000005,
"QED": 0.6773351816686517
} | C23H26N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]... |
CCOC(=O)c1cccnc1N1CCCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -4.893817200000001,
"LogP": 0.7300000000000002,
"Molecular Weight": 327.40600000000006,
"QED": 0.7586408708043295
} | C14H21N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
Nc1ccccc1-c1nc(NC(=O)c2ccccc2)n[nH]1 | {
"ESOL (logS)": -4.7825846,
"LogP": 2.3062,
"Molecular Weight": 279.303,
"QED": 0.6407732008073653
} | C15H13N5O | ['[16*]c1ccccc1N', '[14*]c1n[nH]c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1N', ['14', '16']]] |
CN1Cc2cccc(-c3ccc[nH]3)c2C1=O | {
"ESOL (logS)": -3.1923614000000002,
"LogP": 2.2672999999999996,
"Molecular Weight": 212.25199999999998,
"QED": 0.7729698377159848
} | C13H12N2O | ['[16*]c1cccc2c1C(=O)N(C)C2', '[14*]c1ccc[nH]1'] | [['[14*]c1ccc[nH]1', '[16*]c1cccc2c1C(=O)N(C)C2', ['14', '16']]] |
CCOc1ccc(F)c(C(=O)Nc2ccc(C)cc2C(=O)NC)c1F | {
"ESOL (logS)": -7.4385704000000015,
"LogP": 3.2838200000000013,
"Molecular Weight": 348.3490000000001,
"QED": 0.8713075422742541
} | C18H18F2N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
Cc1ccc(N(C)C(=O)c2cccnc2OCC(F)F)cc1 | {
"ESOL (logS)": -7.326762000000002,
"LogP": 3.310520000000002,
"Molecular Weight": 306.312,
"QED": 0.8508567767543842
} | C16H16F2N2O2 | ['[16*]c1ccc(C)cc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N([5*])C', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
COc1ccc(C2SCC(=O)N2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -6.6347798000000004,
"LogP": 1.5965999999999998,
"Molecular Weight": 411.43900000000014,
"QED": 0.7511362678195541
} | C20H17N3O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC(=O)NN1C(=O)CSC1[13*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(=O)NN1C(=O)CSC1[13*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]CC(=O)NN1C(=O)CSC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(F)cc1 | {
"ESOL (logS)": -5.251482,
"LogP": 2.530100000000001,
"Molecular Weight": 300.245,
"QED": 0.49534466115582193
} | C15H9FN2O4 | ['[10*]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O | {
"ESOL (logS)": -12.928244800000002,
"LogP": 2.3880999999999997,
"Molecular Weight": 542.5390000000003,
"QED": 0.297824581701361
} | C27H28F2N4O6 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](CC(F)F)C(=O)C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC(F)F)C(=O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[1... |
CSc1nc2ccccc2c(=O)n1Cc1cccs1 | {
"ESOL (logS)": -5.5518274000000005,
"LogP": 3.228200000000002,
"Molecular Weight": 288.397,
"QED": 0.5480461757946402
} | C14H12N2OS2 | ['[11*]SC', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]C[8*]', '[14*]c1cccs1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]SC', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(O)c(O)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -10.057628600000001,
"LogP": 5.135900000000005,
"Molecular Weight": 484.51800000000014,
"QED": 0.4241173128519918
} | C27H27F3N2O3 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCc2cc(O)c(O)cc2[C@@H]1CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@H]([4*])[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCc2cc(O)c(O)cc2[C@@H]1CC[8*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCc2cc(O)c(O)cc2[C@@H]1CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '... |
O=C(CNc1nnc(O)nc1O)N/N=C/c1cccnc1 | {
"ESOL (logS)": -3.996581,
"LogP": -0.7600000000000009,
"Molecular Weight": 289.25500000000005,
"QED": 0.4147940110559291
} | C11H11N7O3 | ['[4*]CC(=O)N/N=C/c1cccnc1', '[5*]N[5*]', '[14*]c1nnc(O)nc1O'] | [['[4*]CC(=O)N/N=C/c1cccnc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(O)nc1O', ['5', '14']]] |
CCOc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)cc1 | {
"ESOL (logS)": -7.533788599999999,
"LogP": 2.5778,
"Molecular Weight": 337.383,
"QED": 0.5354608044323285
} | C18H19N5O2 | ['[4*]CC', '[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[14*]c1cc([14*])[nH]n1', '[14*]c1cccn1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1cccn1C', ['14', '14']]] |
Cn1cc(Cl)cc1C(=O)N1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -3.7872348000000002,
"LogP": 1.4309,
"Molecular Weight": 305.76900000000006,
"QED": 0.8421253153492305
} | C14H16ClN5O | ['[14*]c1cc(Cl)cn1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)cn1C', ['6', '14']]] |
CC(C)N(C(=O)c1ccccc1C(F)(F)F)C(C)C | {
"ESOL (logS)": -6.186019600000002,
"LogP": 3.964400000000003,
"Molecular Weight": 273.29799999999994,
"QED": 0.8158050254097147
} | C14H18F3NO | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(-c2cnc(O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cn1 | {
"ESOL (logS)": -8.173999400000001,
"LogP": 2.857500000000001,
"Molecular Weight": 433.5120000000003,
"QED": 0.6177076010117196
} | C24H27N5O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[16*]c1cnc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc(O)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccc([16*... |
O=C(NCc1ccncc1)Nc1ccc(OC(F)F)c2ncccc12 | {
"ESOL (logS)": -7.517117200000001,
"LogP": 3.552900000000001,
"Molecular Weight": 344.3210000000001,
"QED": 0.7420365267261005
} | C17H14F2N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c2ncccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN(C)Cc1ccc(CSCCNc2ncccc2C#N)o1 | {
"ESOL (logS)": -9.120369400000001,
"LogP": 2.9531800000000015,
"Molecular Weight": 316.43000000000006,
"QED": 0.7554199161402411
} | C16H20N4OS | ['[5*]N(C)C', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccc1C#N'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O | {
"ESOL (logS)": -5.371370600000001,
"LogP": 3.5988000000000016,
"Molecular Weight": 330.343,
"QED": 0.7301637230161171
} | C20H14N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', ['5', '16']], ['[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', '[16*]c1ccccc1', ['10', '16']]] |
COc1ccc(O)c([C@@H](C)Nc2ccc(F)cc2[N+](=O)[O-])c1 | {
"ESOL (logS)": -7.258372600000001,
"LogP": 3.6212000000000026,
"Molecular Weight": 306.293,
"QED": 0.6507145144922917
} | C15H15FN2O4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[16*]c1ccc(F)cc1[N+](=O)[O-]'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[N+](=O)[O-]', ['5', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1 | {
"ESOL (logS)": -8.689450400000002,
"LogP": 3.4693000000000014,
"Molecular Weight": 422.54700000000025,
"QED": 0.7304934241865689
} | C21H30N2O5S | ['[5*]N([5*])C', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C1CCCCC1[15*]', ['6', '15']... |
CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -10.180253800000003,
"LogP": 4.697100000000003,
"Molecular Weight": 418.88400000000007,
"QED": 0.4348658127540694
} | C23H19ClN4O2 | ['[4*]C(C)C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C(C)C(=O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
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