smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CNC(=O)NCC(=O)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -3.9699159999999996,
"LogP": 1.1637999999999997,
"Molecular Weight": 264.31,
"QED": 0.7776675380673153
} | C11H12N4O2S | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['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*]', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
CC(C)CNC(=O)CN1C(=O)C(C)Oc2cccc(N)c21 | {
"ESOL (logS)": -4.9379631999999996,
"LogP": 1.1548999999999991,
"Molecular Weight": 291.35100000000006,
"QED": 0.815131568205916
} | C15H21N3O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C(C)Oc2cccc(N)c21'] | [['[1*]C(=O)CN1C(=O)C(C)Oc2cccc(N)c21', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
COC(=O)CNC(=O)C(N)c1ccc(C#N)cc1F | {
"ESOL (logS)": -3.9739322,
"LogP": -0.013619999999999688,
"Molecular Weight": 265.244,
"QED": 0.7445539817708751
} | C12H12FN3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc(C#N)cc1F'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
CC1=C2[C@H](O)[C@@H]3C(C)(C)OC4=C(C(C)C)C(=O)[C@]5(CC[C@H]6C(C)(C)CCC[C@]67C[C@]25[C@@]43O7)CC1=O | {
"ESOL (logS)": -6.351043000000007,
"LogP": 5.058800000000005,
"Molecular Weight": 480.6450000000005,
"QED": 0.5680215407572516
} | C30H40O5 | ['CC1=C2[C@H](O)[C@@H]3C(C)(C)OC4=C(C(C)C)C(=O)[C@]5(CC[C@H]6C(C)(C)CCC[C@]67C[C@]25[C@@]43O7)CC1=O'] | [] |
CC(C)(C)OC(=O)NN(CCC1CCCC1)c1nc(C#N)ncc1Br | {
"ESOL (logS)": -8.102382600000002,
"LogP": 3.9371800000000032,
"Molecular Weight": 410.316,
"QED": 0.73986874927163
} | C17H24BrN5O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)NN(CC[8*])c1nc(C#N)ncc1Br', '[15*]C1CCCC1'] | [['[1*]C(=O)NN(CC[8*])c1nc(C#N)ncc1Br', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)NN(CC[8*])c1nc(C#N)ncc1Br', '[15*]C1CCCC1', ['8', '15']]] |
CC(=O)Nc1cccc(-c2ccc(N(C)C(C)=O)cc2)c1 | {
"ESOL (logS)": -5.688187600000001,
"LogP": 3.2947000000000015,
"Molecular Weight": 282.34299999999996,
"QED": 0.9387034893671622
} | C17H18N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(NCC1CCC1)c1ccn(COc2ccccc2)n1 | {
"ESOL (logS)": -7.2623364,
"LogP": 2.4495000000000005,
"Molecular Weight": 285.34700000000004,
"QED": 0.8866388244898367
} | C16H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[9*]n1ccc([14*])n1', '[3*]OC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC[8*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[3*]OC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CNC(=O)c1ccc(NCc2c(C)noc2C)cc1Cl | {
"ESOL (logS)": -6.062695000000001,
"LogP": 2.9165400000000012,
"Molecular Weight": 293.754,
"QED": 0.9093779940581181
} | C14H16ClN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1 | {
"ESOL (logS)": -8.0866216,
"LogP": 3.288400000000002,
"Molecular Weight": 322.408,
"QED": 0.7568961253294686
} | C20H22N2O2 | ['[8*]CC', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', '[8*]CC(N)=O', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['8', '14']], ['[8*]CC(N)=O', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1c(-c2ccccc2Cl)nc2cc(C(=O)NCC3(C)COC3)cnc21 | {
"ESOL (logS)": -6.627858000000002,
"LogP": 3.0550000000000015,
"Molecular Weight": 370.8400000000002,
"QED": 0.7659434967045594
} | C19H19ClN4O2 | ['[14*]c1nc2cc([16*])cnc2n1C', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(C)COC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])cnc2n1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1(C)COC1', ['8', '15']], ['[14*]c1nc2cc([16*])cnc2n1C', '[16*]c1ccccc1Cl', ['14', '16']]] |
Oc1ccc(-c2ccnn2-c2ccccc2)c(O)c1O | {
"ESOL (logS)": -4.1286294,
"LogP": 2.6561000000000012,
"Molecular Weight": 268.272,
"QED": 0.6242415629059677
} | C15H12N2O3 | ['[16*]c1ccc(O)c(O)c1O', '[9*]n1nccc1[14*]', '[16*]c1ccccc1'] | [['[9*]n1nccc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nccc1[14*]', '[16*]c1ccc(O)c(O)c1O', ['14', '16']]] |
N#Cc1ccc(Cn2nc(C#N)cc2-c2ccco2)cc1 | {
"ESOL (logS)": -5.2794534,
"LogP": 2.9347600000000007,
"Molecular Weight": 274.283,
"QED": 0.7351537332539032
} | C16H10N4O | ['[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[9*]n1nc(C#N)cc1[14*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[9*]n1nc(C#N)cc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O | {
"ESOL (logS)": -5.3167982,
"LogP": 2.0745199999999997,
"Molecular Weight": 378.36300000000006,
"QED": 0.5403670309033465
} | C20H15FN4O3 | ['[7*]=Cc1c(C)[nH]n([9*])c1=O', '[16*]c1ccccc1', '[7*]=C1C(=O)NN([10*])C1=O', '[16*]c1ccc(F)cc1'] | [['[7*]=Cc1c(C)[nH]n([9*])c1=O', '[7*]=C1C(=O)NN([10*])C1=O', ['7', '7']], ['[7*]=Cc1c(C)[nH]n([9*])c1=O', '[16*]c1ccccc1', ['9', '16']], ['[7*]=C1C(=O)NN([10*])C1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
Cc1nc(C2(NC(=O)c3ccccc3)CCCCC2)no1 | {
"ESOL (logS)": -5.368626000000001,
"LogP": 2.9674200000000015,
"Molecular Weight": 285.347,
"QED": 0.9410140636794163
} | C16H19N3O2 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCCC1', ['14', '15']]] |
Cc1c[nH]c(C(=O)N2CCN3CCN(C)CC3C2)n1 | {
"ESOL (logS)": -1.7503886,
"LogP": -0.21007999999999938,
"Molecular Weight": 263.34499999999997,
"QED": 0.7615874620253915
} | C13H21N5O | ['[14*]c1nc(C)c[nH]1', '[1*]C([6*])=O', '[5*]N1CCN2CCN(C)CC2C1'] | [['[1*]C([6*])=O', '[5*]N1CCN2CCN(C)CC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c[nH]1', ['6', '14']]] |
CCc1ccc(Nc2ccc(Oc3nccnc3C3CCOCC3)cc2)nc1 | {
"ESOL (logS)": -9.216309000000003,
"LogP": 4.863900000000004,
"Molecular Weight": 376.4600000000002,
"QED": 0.6622196933888033
} | C22H24N4O2 | ['[8*]CC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1nccnc1[14*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1nccnc1[14*]', '[15*]C1CCOCC1', ['14', '15']]] |
Cc1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O | {
"ESOL (logS)": -4.8759566,
"LogP": 3.2238200000000017,
"Molecular Weight": 267.25,
"QED": 0.8184662074973383
} | C14H12F3NO | ['[9*]n1cccc(C)c1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1cccc(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccn2c(NCCCCc3ccccc3)c(-c3cccs3)nc2c1 | {
"ESOL (logS)": -10.589179400000003,
"LogP": 5.806020000000005,
"Molecular Weight": 361.51400000000007,
"QED": 0.42115226706628806
} | C22H23N3S | ['[14*]c1nc2cc(C)ccn2c1[14*]', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(C)ccn2c1[14*]', ['5', '14']], ['[4*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2cc(C)ccn2c1[14*]', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C | {
"ESOL (logS)": -6.675460000000001,
"LogP": 2.5247400000000004,
"Molecular Weight": 302.39900000000006,
"QED": 0.8338890330656938
} | C16H18N2O2S | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O | {
"ESOL (logS)": -12.986564800000004,
"LogP": 3.350700000000002,
"Molecular Weight": 658.6490000000003,
"QED": 0.1349189796146157
} | C30H39N6O9P | ['[3*]OC', '[9*]n1cnc2c([14*])nc(N)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[4*]C[8*]', '[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', '[4*]CC(C)(C)C', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[3*]OC', '[9*]n1cnc2c([14*])nc(N)nc21', ['3', '14']], ['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[4*]C... |
O=C(OCC(=O)N1CCCCCC1)C1CCCN1C(=O)c1ccco1 | {
"ESOL (logS)": -5.782973799999999,
"LogP": 1.8299999999999992,
"Molecular Weight": 348.399,
"QED": 0.7757046751073313
} | C18H24N2O5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1ccccc1CN1CC(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC1=O | {
"ESOL (logS)": -9.196313200000002,
"LogP": 3.908100000000003,
"Molecular Weight": 438.4210000000001,
"QED": 0.6962455625941764
} | C22H22F4N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CC([15*])CCC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc([... |
CC(C)N1CC(C(=O)N(C2CCCC2)C2CC2)CC1=O | {
"ESOL (logS)": -5.7655022,
"LogP": 2.1769,
"Molecular Weight": 278.39599999999996,
"QED": 0.7905686146129175
} | C16H26N2O2 | ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[15*]C1CCCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Cn1cc(CNC(=O)NCc2ccc(CN3CCCC3=O)cc2)cn1 | {
"ESOL (logS)": -6.972169999999999,
"LogP": 1.5418999999999994,
"Molecular Weight": 341.4150000000001,
"QED": 0.8364278978508496
} | C18H23N5O2 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]... |
CCCCCCCCCCCCO | {
"ESOL (logS)": -10.720049800000002,
"LogP": 3.8996000000000035,
"Molecular Weight": 186.33899999999997,
"QED": 0.5129821812363801
} | C12H26O | ['CCCCCCCCCCCCO'] | [] |
Cc1ccc(-c2nnc(N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)c3ccccc23)cc1 | {
"ESOL (logS)": -7.664689200000004,
"LogP": 3.607420000000003,
"Molecular Weight": 492.58300000000025,
"QED": 0.38320529758740435
} | C29H28N6O2 | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])c2ccccc12', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])c2ccccc12', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']], ['[14*]c1nnc([14*])c2ccccc12', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCCCCOc1ccc(C(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.520296800000001,
"LogP": 2.7280000000000015,
"Molecular Weight": 277.3639999999999,
"QED": 0.75047592173785
} | C16H23NO3 | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F | {
"ESOL (logS)": -10.874842800000003,
"LogP": 6.768200000000005,
"Molecular Weight": 450.4640000000001,
"QED": 0.4042824111057941
} | C25H21F3N4O | ['[16*]c1cc(C)c([16*])c(C)c1', '[8*]CCC#N', '[3*]O[3*]', '[16*]c1cc([16*])c(N)cc1[16*]', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(N)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]CCC#N', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*]... |
Cc1nc(CN(C)C(=O)Cn2nc(C)c(Cl)c2C)cs1 | {
"ESOL (logS)": -6.032943,
"LogP": 2.576860000000001,
"Molecular Weight": 312.826,
"QED": 0.8716139928072643
} | C13H17ClN4OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
O=C(Nc1ccccc1F)C(=Cc1csc(-c2ccsc2)n1)C(=O)Nc1ccccc1F | {
"ESOL (logS)": -10.377314400000001,
"LogP": 5.810600000000003,
"Molecular Weight": 467.52200000000005,
"QED": 0.21355701884134948
} | C23H15F2N3O2S2 | ['[1*]C(=O)C(=[7*])C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[7*]=Cc1csc([14*])n1', '[16*]c1ccsc1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C(=[7*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[7*]=Cc1csc([14*])n1', ['7', '7']], ['[7*]=Cc1csc([14*])n1', '[16*]c1ccsc1', ['14... |
COC(=O)[C@H](Cc1ccccc1)N1COc2cc3c(cc2C1=O)OC1CCCN1C3=O | {
"ESOL (logS)": -6.420134400000002,
"LogP": 2.2175000000000002,
"Molecular Weight": 422.4370000000003,
"QED": 0.7027573657519005
} | C23H22N2O6 | ['[3*]OC', '[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccccc1', '[10*]N1COc2cc3c(cc2C1=O)OC1CCCN1C3=O'] | [['[1*]C(=O)[C@@H]([8*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[10*]N1COc2cc3c(cc2C1=O)OC1CCCN1C3=O', ['8', '10']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@H]1CN(Cc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1 | {
"ESOL (logS)": -7.485079400000002,
"LogP": 4.238600000000003,
"Molecular Weight": 356.89700000000005,
"QED": 0.8901671560733022
} | C21H25ClN2O | ['[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CCC1.Cl | {
"ESOL (logS)": -7.497591600000005,
"LogP": 5.166700000000006,
"Molecular Weight": 383.96300000000014,
"QED": 0.7901078013666721
} | C24H30ClNO | ['[5*]N1CCC2([15*])c3cc(O)ccc3CC1C2C', '[16*]c1ccccc1', '[4*]C[8*]', '[15*]C1CCC1', 'Cl'] | [['[4*]C[8*]', '[5*]N1CCC2([15*])c3cc(O)ccc3CC1C2C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[5*]N1CCC2([15*])c3cc(O)ccc3CC1C2C', '[16*]c1ccccc1', ['15', '16']]] |
Cc1cc(-c2cnn(C(CO)(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2 | {
"ESOL (logS)": -7.028238400000001,
"LogP": 2.3093200000000005,
"Molecular Weight": 434.41400000000004,
"QED": 0.49415550028142746
} | C22H21F3N2O4 | ['[16*]c1cc(C)cc2c1-c1ccccc1C2(O)C(F)(F)F', '[9*]n1cc([16*])cn1', '[8*]C(CO)(CO)CO'] | [['[8*]C(CO)(CO)CO', '[9*]n1cc([16*])cn1', ['8', '9']], ['[16*]c1cc(C)cc2c1-c1ccccc1C2(O)C(F)(F)F', '[9*]n1cc([16*])cn1', ['16', '16']]] |
CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)[C@]45CC[C@@H](C(C)=O)[C@@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1 | {
"ESOL (logS)": -20.34537099999999,
"LogP": 11.749399999999989,
"Molecular Weight": 994.3949999999993,
"QED": 0.08854373477852559
} | C63H85N4O6+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc2c([16*])c3ccc(=[N+](CC)CC)cc-3oc2c1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([15*])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([15*])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['3', '15']], ['[4*]CC', '[5*]N([5*])[5*]', ['4'... |
O=C(Nc1cnccc1CO)c1cc(F)c(F)cc1F | {
"ESOL (logS)": -4.893175199999999,
"LogP": 2.2435,
"Molecular Weight": 282.22099999999995,
"QED": 0.8486541231374001
} | C13H9F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[8*]CO', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1F', ['6', '16']], ['[8*]CO', '[16*]c1ccncc1[16*]', ['8', '16']]] |
COc1cccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1 | {
"ESOL (logS)": -8.235140400000002,
"LogP": 3.2022000000000013,
"Molecular Weight": 376.4120000000001,
"QED": 0.6479674821092039
} | C22H20N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCCC4=O)CC3)C(C)(C)C2)cc1 | {
"ESOL (logS)": -11.898554600000006,
"LogP": 6.0711000000000075,
"Molecular Weight": 545.7680000000004,
"QED": 0.458731090586709
} | C34H47N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[15*][C@@H]1CC[C@@H]([15*])C(C)(C)C1', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[10*]N1CCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@@H]([15*])C(C)(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CC[C@@H]([15*])C(C)(C)C1', ['6', '15']], ['[4*][C@@H]([8*])C',... |
CC(C)=CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1Cl)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -12.248393000000004,
"LogP": 5.674420000000005,
"Molecular Weight": 555.0820000000002,
"QED": 0.24076013434750387
} | C31H31ClN6O2 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2c(=O)n(C)c(C)nc2cc1Cl', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=[7*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]... |
Cc1nc(C)c(C(=O)NNC(=O)c2ccccc2)cc1C(=O)NNC(=O)c1ccccc1 | {
"ESOL (logS)": -6.0452676,
"LogP": 1.848039999999999,
"Molecular Weight": 431.4520000000001,
"QED": 0.46870722191512615
} | C23H21N5O4 | ['[16*]c1cc([16*])c(C)nc1C', '[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1', '[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1'] | [['[6*]C(=O)NNC([6*])=O', '[16*]c1cc([16*])c(C)nc1C', ['6', '16']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1cc([16*])c(C)nc1C', ['6', '16']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1OC | {
"ESOL (logS)": -7.3444224,
"LogP": 2.2636000000000003,
"Molecular Weight": 349.41200000000003,
"QED": 0.8613163821340006
} | C16H19N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]',... |
COc1ccccc1OCC1COC(COc2cccc3[nH]c4ccccc4c23)=N1 | {
"ESOL (logS)": -10.007614000000002,
"LogP": 4.584800000000004,
"Molecular Weight": 402.45000000000005,
"QED": 0.4912566624953168
} | C24H22N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[4*]CC1=NC([13*])CO1', '[3*]O[3*]', '[16*]c1cccc2[nH]c3ccccc3c12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC1=NC([13*])CO1', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2[nH]c3ccccc3c12', ['3', '16']], ['[4*]C[8*]', '[4*]CC1=NC([13*])CO1', ['8', '13']]] |
COc1ccccc1-n1nnc(CO)c1-c1cccc(F)c1 | {
"ESOL (logS)": -5.881500000000001,
"LogP": 2.574300000000001,
"Molecular Weight": 299.305,
"QED": 0.804115773402719
} | C16H14FN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1ccc2c(c1)C1=NCCN1C(c1ccc(C(C)(C)C)cc1)=C2 | {
"ESOL (logS)": -5.475822200000003,
"LogP": 4.866420000000004,
"Molecular Weight": 316.44800000000004,
"QED": 0.732878870917675
} | C22H24N2 | ['[16*]c1ccc(C2=Cc3ccc(C)cc3C3=NCCN23)cc1', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1ccc(C2=Cc3ccc(C)cc3C3=NCCN23)cc1', ['8', '16']]] |
CS[C@H]1CCC[C@@H]([NH2+]Cc2ncc(-c3ccccc3)s2)C1 | {
"ESOL (logS)": -7.492068800000002,
"LogP": 3.5477000000000016,
"Molecular Weight": 319.51900000000006,
"QED": 0.9131089530225838
} | C17H23N2S2+ | ['[11*]SC', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[11*]SC', '[15*][C@@H]1CCC[C@H]([15*])C1', ['11', '15']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCc1cscn1)N1CCc2cc(F)ccc2C1 | {
"ESOL (logS)": -4.468939200000001,
"LogP": 2.5501000000000014,
"Molecular Weight": 291.351,
"QED": 0.923943204459317
} | C14H14FN3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
C=CC[C@@H]1[C@@H]2c3[nH]nc(-c4nnn[nH]4)c3C[C@H]12 | {
"ESOL (logS)": -3.7417137999999994,
"LogP": 1.0515999999999999,
"Molecular Weight": 228.25900000000001,
"QED": 0.7690662348238083
} | C11H12N6 | ['[8*]CC=C', '[14*]c1n[nH]c2c1C[C@@H]1[C@H]([15*])[C@H]21', '[14*]c1nnn[nH]1'] | [['[8*]CC=C', '[14*]c1n[nH]c2c1C[C@@H]1[C@H]([15*])[C@H]21', ['8', '15']], ['[14*]c1n[nH]c2c1C[C@@H]1[C@H]([15*])[C@H]21', '[14*]c1nnn[nH]1', ['14', '14']]] |
Cc1ncc2c(n1)CN(CC(=O)Nc1cc(C)on1)CC2 | {
"ESOL (logS)": -4.0586938,
"LogP": 1.0782399999999999,
"Molecular Weight": 287.3230000000001,
"QED": 0.9090018439802244
} | C14H17N5O2 | ['[5*]N1CCc2cnc(C)nc2C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cnc(C)nc2C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
Oc1ccc(C=NNc2ccnc3cc(Cl)ccc23)cc1O | {
"ESOL (logS)": -5.836814800000001,
"LogP": 3.7454000000000014,
"Molecular Weight": 313.7440000000001,
"QED": 0.39082881324200347
} | C16H12ClN3O2 | ['Oc1ccc(C=NNc2ccnc3cc(Cl)ccc23)cc1O'] | [] |
N#CC(Cc1c(F)cccc1F)C(N)=O | {
"ESOL (logS)": -3.8785339999999993,
"LogP": 1.13238,
"Molecular Weight": 210.18299999999996,
"QED": 0.8121211129066287
} | C10H8F2N2O | ['[8*]CC(C#N)C(N)=O', '[16*]c1c(F)cccc1F'] | [['[8*]CC(C#N)C(N)=O', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cc1ccc(N(C)S(=O)(=O)CCc2ccccc2)cc1N | {
"ESOL (logS)": -6.792502600000001,
"LogP": 2.5859199999999998,
"Molecular Weight": 304.415,
"QED": 0.8635907656029379
} | C16H20N2O2S | ['[16*]c1ccc(C)c(N)c1', '[5*]N([5*])C', '[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[5*]N([5*])C', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc(C)c(N)c1', ['5', '16']], ['[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C2=CCCN(C)C2)no1.O=C(O)C(=O)O | {
"ESOL (logS)": -1.8804809999999994,
"LogP": 0.25251999999999974,
"Molecular Weight": 269.25699999999995,
"QED": 0.6967244898797988
} | C11H15N3O5 | ['Cc1nc(C2=CCCN(C)C2)no1', 'O=C(O)C(=O)O'] | [] |
Cc1ccc(NC(=O)N2CCN(c3nccs3)CC2)c(F)c1 | {
"ESOL (logS)": -4.831610200000002,
"LogP": 2.944720000000001,
"Molecular Weight": 320.3930000000001,
"QED": 0.9253479017096435
} | C15H17FN4OS | ['[16*]c1ccc(C)cc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']]] |
CC(Cc1ccc(Cl)cc1)N(C)C(=O)CCn1cncn1 | {
"ESOL (logS)": -7.437197399999999,
"LogP": 2.4112,
"Molecular Weight": 306.79699999999997,
"QED": 0.8232867848293659
} | C15H19ClN4O | ['[4*]C(C)C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C(C)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)COC(=O)Nc1cccc(NCC(=O)N(C)C)c1 | {
"ESOL (logS)": -7.2093314,
"LogP": 2.3912000000000004,
"Molecular Weight": 293.367,
"QED": 0.844597824972387
} | C15H23N3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16'... |
CCc1nc2ccccc2n1CCCCOc1c(Cl)cccc1Cl | {
"ESOL (logS)": -10.706146600000002,
"LogP": 5.764700000000005,
"Molecular Weight": 363.288,
"QED": 0.4988226491414898
} | C19H20Cl2N2O | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[4*]CCCC[8*]', '[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl', ['3', '16']], ['[4*]CCCC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Clc1ncc(-c2ncco2)c(Nc2ccccc2)n1 | {
"ESOL (logS)": -5.577727,
"LogP": 3.5286000000000017,
"Molecular Weight": 272.695,
"QED": 0.7390872963030463
} | C13H9ClN4O | ['[14*]c1nc(Cl)ncc1[16*]', '[14*]c1ncco1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nc(Cl)ncc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1ncco1', '[14*]c1nc(Cl)ncc1[16*]', ['14', '16']]] |
C=CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1 | {
"ESOL (logS)": -7.138869800000001,
"LogP": 2.922900000000001,
"Molecular Weight": 315.394,
"QED": 0.7972274927093822
} | C17H17NO3S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']]] |
CCC(C(=O)N1Cc2cnc(-c3ccccc3)nc2C1)n1cccn1 | {
"ESOL (logS)": -6.322217000000001,
"LogP": 2.8336000000000015,
"Molecular Weight": 333.39500000000004,
"QED": 0.7363444319399177
} | C19H19N5O | ['[1*]C(=O)C([8*])CC', '[5*]N1Cc2cnc([14*])nc2C1', '[16*]c1ccccc1', '[9*]n1cccn1'] | [['[1*]C(=O)C([8*])CC', '[5*]N1Cc2cnc([14*])nc2C1', ['1', '5']], ['[1*]C(=O)C([8*])CC', '[9*]n1cccn1', ['8', '9']], ['[5*]N1Cc2cnc([14*])nc2C1', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6C[C@@](C)(C(=O)NCc7ccccc7)CC[C@]6(C)CC[C@]45C)C3(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1 | {
"ESOL (logS)": -22.24913839999998,
"LogP": 13.685299999999975,
"Molecular Weight": 985.3869999999995,
"QED": 0.08052338847237926
} | C65H82N3O5+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc2c([16*])c3ccc(=[N+](CC)CC)cc-3oc2c1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]'... |
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)C[C@H](Cl)[C@H]2O | {
"ESOL (logS)": -2.0266016000000002,
"LogP": 0.5928999999999993,
"Molecular Weight": 398.8830000000001,
"QED": 0.35130035338136445
} | C20H27ClO6 | ['C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)C[C@H](Cl)[C@H]2O'] | [] |
CCCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1 | {
"ESOL (logS)": -9.702068800000001,
"LogP": 3.564700000000002,
"Molecular Weight": 467.4690000000001,
"QED": 0.4937210610904096
} | C21H20F3N3O4S | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', '[14*]c1cc([14*])nc(S(C)(=O)=O)n1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc(S(C)(=O)=O)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([14*])nc(S(C)(=O)=O)n1', '[9*]n1cc([16*])ccc1=... |
CC(=O)Nc1cccc(NC(S)=Nc2cccc(Cl)c2Cl)c1 | {
"ESOL (logS)": -7.064580400000001,
"LogP": 4.981200000000002,
"Molecular Weight": 354.26200000000006,
"QED": 0.413592298913864
} | C15H13Cl2N3OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]NC(S)=Nc1cccc(Cl)c1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC(S)=Nc1cccc(Cl)c1Cl', '[16*]c1cccc([16*])c1', ['5', '16']]] |
C[NH+](C)[C@@H](CNS(=O)(=O)c1c(F)cccc1F)c1ccco1 | {
"ESOL (logS)": -6.4592538,
"LogP": 0.7219000000000002,
"Molecular Weight": 331.3640000000001,
"QED": 0.8199168333003704
} | C14H17F2N2O3S+ | ['[5*][NH+](C)C', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', '[14*]c1ccco1'] | [['[4*]C[C@H]([4*])[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[4*]C[C@H]([4*])[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -6.637817000000001,
"LogP": 3.1366000000000005,
"Molecular Weight": 385.44500000000016,
"QED": 0.701018532145609
} | C19H19N3O4S | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC(=O)N1C | {
"ESOL (logS)": -10.603240000000003,
"LogP": 4.459900000000004,
"Molecular Weight": 500.56500000000017,
"QED": 0.5521416212333979
} | C27H31F3N4O2 | ['[1*]C(=O)C1=C(C)N(C)C(=O)N[C@H]1[13*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C1=C(C)N(C)C(=O)N[C@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)C1=C(C)N(C)C(=O)N[C@H]1[13*]', '[16*]c1ccc(F)c(F)c1', ['13', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
O=C(Nc1ccc(N2CCNC2=O)cc1)C1CC1(Cl)Cl | {
"ESOL (logS)": -5.2234214,
"LogP": 2.3485000000000005,
"Molecular Weight": 314.172,
"QED": 0.8414285523376999
} | C13H13Cl2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O', '[15*]C1CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl', ['6', '15']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CN(c1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O)C(C)(C)C | {
"ESOL (logS)": -8.469058,
"LogP": 2.5523000000000007,
"Molecular Weight": 554.6950000000002,
"QED": 0.4868010865740737
} | C23H34N6O6S2 | ['[5*]N([5*])C', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', '[8*]CCC(C)(C)C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[4*]C(C)(C)C'] | [['[4*]C(C)(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', ['5', '14']], ['[5*]N[5*]', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', ['5', '16']], ['[8*]CCC(C)(C)C', '[9*]n1nc([14*])c(O)c(C2=NS(... |
Cc1oc2ccccc2c(=O)c1C(=O)c1cccs1 | {
"ESOL (logS)": -4.870085400000001,
"LogP": 3.3939200000000014,
"Molecular Weight": 270.30899999999997,
"QED": 0.670467292872282
} | C15H10O3S | ['[16*]c1c(C)oc2ccccc2c1=O', '[6*]C([6*])=O', '[14*]c1cccs1'] | [['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1c(C)oc2ccccc2c1=O', ['6', '16']]] |
CCC(=O)Nc1ccc(C(=O)Nc2cnc(O)nc2O)cc1 | {
"ESOL (logS)": -4.9520159999999995,
"LogP": 1.4885999999999997,
"Molecular Weight": 302.29,
"QED": 0.6778899040322038
} | C14H14N4O4 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc(O)nc1O'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc(O)nc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C=CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -11.603431000000008,
"LogP": 7.56360000000001,
"Molecular Weight": 595.8650000000001,
"QED": 0.2619759837574131
} | C37H57NO5 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5C... |
CC(C)C1(C)C(=O)N=C2c3nc4ccccc4cc3C(=O)N21 | {
"ESOL (logS)": -3.7076442000000007,
"LogP": 2.392100000000001,
"Molecular Weight": 293.326,
"QED": 0.8107128126230965
} | C17H15N3O2 | ['[8*]C(C)C', '[13*]C1(C)C(=O)N=C2c3nc4ccccc4cc3C(=O)N21'] | [['[8*]C(C)C', '[13*]C1(C)C(=O)N=C2c3nc4ccccc4cc3C(=O)N21', ['8', '13']]] |
Clc1ccc2c(NCCNCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 | {
"ESOL (logS)": -13.249994000000003,
"LogP": 4.793000000000003,
"Molecular Weight": 469.42000000000013,
"QED": 0.23684628856710563
} | C24H26Cl2N6 | ['[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[5*]N[5*]', '[16... |
c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C3CCCCC3)no2)n1 | {
"ESOL (logS)": -9.527856600000003,
"LogP": 4.468500000000002,
"Molecular Weight": 379.46800000000025,
"QED": 0.5561310197755597
} | C20H25N7O | ['[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1cc([1... |
O=C(CCN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.7406578,
"LogP": 2.2052999999999994,
"Molecular Weight": 345.374,
"QED": 0.9022598957529508
} | C18H20FN3O3 | ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1ccc(-c2ccc(Cl)cc2OC2CNC2)cc1C | {
"ESOL (logS)": -6.150195200000002,
"LogP": 3.974440000000003,
"Molecular Weight": 287.79,
"QED": 0.9220316249935468
} | C17H18ClNO | ['[16*]c1ccc(C)c(C)c1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[15*]C1CNC1'] | [['[3*]O[3*]', '[15*]C1CNC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[16*]c1ccc(C)c(C)c1', '[16*]c1ccc(Cl)cc1[16*]', ['16', '16']]] |
CCOC(=O)C1CCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1 | {
"ESOL (logS)": -4.1371720000000005,
"LogP": 0.6317000000000003,
"Molecular Weight": 345.35500000000013,
"QED": 0.6258344970724222
} | C17H19N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1', ['6', '16']]] |
CC(C)(C)c1ccccc1OCCNS(=O)(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -7.8863696,
"LogP": 2.9236000000000004,
"Molecular Weight": 348.4680000000001,
"QED": 0.621111733928983
} | C18H24N2O3S | ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)CC(NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -12.357910000000004,
"LogP": 4.324800000000003,
"Molecular Weight": 460.5300000000002,
"QED": 0.3468052419841627
} | C27H28N2O5 | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccco1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C(=... |
CC(=O)N(CCc1ccccc1)CC(=O)N1CC2CCC1C2 | {
"ESOL (logS)": -6.586247400000001,
"LogP": 2.0885000000000002,
"Molecular Weight": 300.4020000000001,
"QED": 0.8352271437599132
} | C18H24N2O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N1CC2CCC1C2'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC2CCC1C2', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cc1csc(Nc2ccccc2)n1)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -9.581929,
"LogP": 4.269400000000002,
"Molecular Weight": 376.4850000000001,
"QED": 0.45108669575744126
} | C21H20N4OS | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1cccc(OC)c1C(=O)c1cccc(OC(C)=O)c1 | {
"ESOL (logS)": -6.873785000000002,
"LogP": 2.860100000000001,
"Molecular Weight": 300.31000000000006,
"QED": 0.4825179130769334
} | C17H16O5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[6*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Nc1cc(F)ccc1NC(=O)COCc1ccco1 | {
"ESOL (logS)": -6.1407932,
"LogP": 2.1562,
"Molecular Weight": 264.256,
"QED": 0.8110850945957732
} | C13H13FN2O3 | ['[16*]c1ccc(F)cc1N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC=Cc1ccc(OCC(=O)Nc2ncc(C)s2)c(OC)c1 | {
"ESOL (logS)": -8.0698212,
"LogP": 3.510720000000002,
"Molecular Weight": 318.3980000000001,
"QED": 0.8851681571083407
} | C16H18N2O3S | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncc(C)s1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']]] |
Cc1cnc(C(NC(=O)NC2(c3cccc(F)c3)CC2)C2CC2)s1 | {
"ESOL (logS)": -7.8907852000000025,
"LogP": 4.030220000000003,
"Molecular Weight": 345.44300000000015,
"QED": 0.8594912343211346
} | C18H20FN3OS | ['[14*]c1ncc(C)s1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1ncc(C)s1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1cccc(F... |
Cc1ccc(S(=O)(=O)N2CC(C)Oc3ncccc32)c(C)c1 | {
"ESOL (logS)": -4.7150908000000005,
"LogP": 2.674640000000001,
"Molecular Weight": 318.3980000000001,
"QED": 0.8539727768056383
} | C16H18N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N1CC(C)Oc2ncccc21'] | [['[5*]N1CC(C)Oc2ncccc21', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']]] |
COc1ccc(OC)c2c1CC(C(=O)N1CCCC1)CC2=O | {
"ESOL (logS)": -4.9817386,
"LogP": 2.0713,
"Molecular Weight": 303.35800000000006,
"QED": 0.8575741147028069
} | C17H21NO4 | ['[3*]OC', '[15*]C1CC(=O)c2c([16*])ccc([16*])c2C1', '[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[15*]C1CC(=O)c2c([16*])ccc([16*])c2C1', ['3', '16']], ['[3*]OC', '[15*]C1CC(=O)c2c([16*])ccc([16*])c2C1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)c2c([16*])ccc([16*])c2C1', ['6', '15']]] |
COc1ccc2[nH]cc(C3=CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1 | {
"ESOL (logS)": -10.564231800000004,
"LogP": 4.679700000000004,
"Molecular Weight": 482.58400000000023,
"QED": 0.37496352537135125
} | C29H30N4O3 | ['[3*]OC', '[5*]N1CC=C(c2c[nH]c3ccc([16*])cc23)CC1', '[4*]CCC[8*]', '[10*]N1C(=O)CC([15*])C1=O', '[16*]c1c[nH]c2ccccc12'] | [['[3*]OC', '[5*]N1CC=C(c2c[nH]c3ccc([16*])cc23)CC1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CC=C(c2c[nH]c3ccc([16*])cc23)CC1', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)CC([15*])C1=O', ['8', '10']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1c[nH]c2ccccc12', ['15', '16']]] |
CCn1c2ccccc2c2cc(-c3nc4cc(-c5noc(=O)[nH]5)ccc4n3CCOC)ccc21 | {
"ESOL (logS)": -9.600816400000003,
"LogP": 4.820800000000005,
"Molecular Weight": 453.50200000000024,
"QED": 0.39041313258761845
} | C26H23N5O3 | ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', '[9*]n1c([14*])nc2cc([16*])ccc21', '[14*]c1noc(=O)[nH]1', '[4*]CC[8*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['14', '16']], ['[14*]c1noc(=O)[nH]1', '[9*]n1c([14*])nc2cc([16*])ccc21', ['14', '16']]] |
CN(C(=O)Nc1nc(-c2ccccc2)cs1)C1CC1 | {
"ESOL (logS)": -5.655644200000001,
"LogP": 3.436200000000002,
"Molecular Weight": 273.3610000000001,
"QED": 0.9307566127178245
} | C14H15N3OS | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C1O[C@@H](CO)CN1c1ccc(Cl)cc1 | {
"ESOL (logS)": -3.5116364,
"LogP": 1.6575,
"Molecular Weight": 227.64700000000002,
"QED": 0.8360935147037643
} | C10H10ClNO3 | ['[10*]N1C[C@H]([13*])OC1=O', '[8*]CO', '[16*]c1ccc(Cl)cc1'] | [['[8*]CO', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
COc1cccc(CNC(=O)N(C)Cc2cc(F)c(F)c(F)c2)n1 | {
"ESOL (logS)": -7.1746984000000005,
"LogP": 2.849100000000001,
"Molecular Weight": 339.317,
"QED": 0.852515671198844
} | C16H16F3N3O2 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1', ['8'... |
CC[C@H](C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccc1 | {
"ESOL (logS)": -8.254213800000002,
"LogP": 4.361000000000004,
"Molecular Weight": 370.44900000000007,
"QED": 0.6259937894959365
} | C20H19FN2O2S | ['[1*]C(=O)[C@H]([8*])CC', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[14*]c1nc2ccc(F)cc2s1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[5*]N1CC([15*])C1', '[14*]c1nc2ccc(F)cc2s1', ['5', '14']], ['[1*]C(=O)[C@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
COC1CCN(S(=O)(=O)c2cccs2)C1Cc1ccncc1 | {
"ESOL (logS)": -6.6716088000000004,
"LogP": 2.1638,
"Molecular Weight": 338.4540000000001,
"QED": 0.8381807838002234
} | C15H18N2O3S2 | ['[3*]OC', '[5*]N1CCC([15*])C1[13*]', '[12*]S(=O)(=O)c1cccs1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[3*]OC', '[5*]N1CCC([15*])C1[13*]', ['3', '15']], ['[5*]N1CCC([15*])C1[13*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(C(=O)N(C)c1ccccc1S(C)(=O)=O)c1ccsc1 | {
"ESOL (logS)": -6.379724800000001,
"LogP": 2.9181000000000017,
"Molecular Weight": 323.43899999999996,
"QED": 0.8691072633661425
} | C15H17NO3S2 | ['[1*]C(=O)C([8*])C', '[5*]N([5*])C', '[16*]c1ccccc1S(C)(=O)=O', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
FC(F)(F)c1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(C(F)(F)F)cc21)NCc1ccc(cc1)CN3 | {
"ESOL (logS)": -8.677017200000005,
"LogP": 8.239800000000008,
"Molecular Weight": 630.636,
"QED": 0.1309498902765114
} | C36H28F6N4+2 | ['[8*]C(F)(F)F', '[16*]c1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc([16*])cc21)NCc1ccc(cc1)CN3', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc([16*])cc21)NCc1ccc(cc1)CN3', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc([16*])cc21)NCc1ccc(cc1)CN3', ['8', '16']]] |
CC(C)N(C)C(=O)CCNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.9053304,
"LogP": 2.4358000000000004,
"Molecular Weight": 327.222,
"QED": 0.9029864253705399
} | C14H19BrN2O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
O=C1CN(c2ccccc2NC(=O)NCc2ccc(F)cc2)CCN1 | {
"ESOL (logS)": -5.839386800000001,
"LogP": 2.0836,
"Molecular Weight": 342.3740000000001,
"QED": 0.7964856646046412
} | C18H19FN4O2 | ['[5*]N1CCNC(=O)C1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[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*]N1CCNC(=O)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COCc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1ccccc1 | {
"ESOL (logS)": -7.360495200000001,
"LogP": 3.319400000000001,
"Molecular Weight": 342.78600000000006,
"QED": 0.7718924778954744
} | C17H15ClN4O2 | ['[3*]OC', '[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[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*]', '[16*]c1ccccc1', ['9', '16']]] |
C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 | {
"ESOL (logS)": -7.497389999999999,
"LogP": 1.4166999999999998,
"Molecular Weight": 449.49500000000006,
"QED": 0.683710524895961
} | C19H26F3N3O4S | ['[5*]N1CCN([5*])[C@H](C)C1', '[4*]C[8*]', '[15*]C1([15*])CC1', '[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*][C@@](C)(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])[C@H](C)C1', ['4', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(N)=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*][C@@](C)(O)C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
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