smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN1CCC(Sc2nc3cc(Cl)ccc3o2)C1=O | {
"ESOL (logS)": -4.5755824,
"LogP": 2.804000000000001,
"Molecular Weight": 282.752,
"QED": 0.8496570061820597
} | C12H11ClN2O2S | ['[15*]C1CCN(C)C1=O', '[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1'] | [['[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCN(C)C1=O', ['11', '15']]] |
CN(C)C(=O)C(Cc1ccc(F)cc1)c1cccc(N)c1 | {
"ESOL (logS)": -6.155482,
"LogP": 2.8224,
"Molecular Weight": 286.35,
"QED": 0.878503587891342
} | C17H19FN2O | ['[5*]N(C)C', '[1*]C(=O)C([8*])C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(N)c1', ['8', '16']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC[C@H](C)[C@@H](NC(=O)c1nc(-c2nc(C(CBr)(OC)OC)oc2C)oc1-c1ccccc1)C(=O)N[C@@H](C(=O)NC(COC(C)(C)C)c1nc(-c2nc(C(N)=S)co2)co1)C(C)C | {
"ESOL (logS)": -23.245589200000005,
"LogP": 6.380620000000005,
"Molecular Weight": 941.9029999999997,
"QED": 0.0375625799085986
} | C42H53BrN8O10S | ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[14*]c1nc([14*])c(C)o1', '[4*]C([4*])([8*])CBr', '[3*]OC', '[3*]OC', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1coc([14*])n1', '[14*]c1nc... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([4*])([8*])CBr', ['3', '4']], ['[3*]OC', '[4*]C([4*])([8*])CBr', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', ... |
CCN(CC)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -8.0525874,
"LogP": 3.339100000000001,
"Molecular Weight": 322.412,
"QED": 0.7315282365266269
} | C19H22N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[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', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]... |
N[C@@H](CSCc1ccc(I)cc1)C(=O)O | {
"ESOL (logS)": -6.5203974,
"LogP": 1.9363000000000001,
"Molecular Weight": 337.182,
"QED": 0.8063607422732241
} | C10H12INO2S | ['[4*]C[C@H](N)C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(I)cc1'] | [['[4*]C[C@H](N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(I)cc1', ['8', '16']]] |
COCCn1ccc2c(C(=O)NCc3nc4ccccc4[nH]3)cccc21 | {
"ESOL (logS)": -7.993337200000001,
"LogP": 3.094000000000001,
"Molecular Weight": 348.406,
"QED": 0.5623557041200873
} | C20H20N4O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2c([16*])cccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc2c([16*])cccc21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc2c([16*])cccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=C(NCC1CCCN(C(=O)c2cccnc2)C1)c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -8.292266800000002,
"LogP": 4.030800000000003,
"Molecular Weight": 399.49400000000014,
"QED": 0.7045692373609959
} | C25H25N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cccnc1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[16*]c1ccc([16*])cc1', ... |
O=C(Nn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)c1ccccc1 | {
"ESOL (logS)": -8.941225200000002,
"LogP": 3.9809000000000028,
"Molecular Weight": 432.4610000000002,
"QED": 0.21372388908202247
} | C22H16N4O4S | ['[6*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ['[11*]S[11*]', '[6*]C(=O)Nn1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CCCn1ncc(-c2cc(C)ccc2F)c(CC#N)c1=O | {
"ESOL (logS)": -6.090353400000001,
"LogP": 2.8339000000000016,
"Molecular Weight": 285.322,
"QED": 0.8675347465143519
} | C16H16FN3O | ['[8*]CCC', '[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1cc(C)ccc1F', '[8*]CC#N'] | [['[8*]CCC', '[9*]n1ncc([16*])c([16*])c1=O', ['8', '9']], ['[8*]CC#N', '[9*]n1ncc([16*])c([16*])c1=O', ['8', '16']], ['[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1cc(C)ccc1F', ['16', '16']]] |
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncccn2)c1C | {
"ESOL (logS)": -7.4193344,
"LogP": 2.573240000000001,
"Molecular Weight": 319.386,
"QED": 0.3811087456842384
} | C15H17N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
OCCN[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 | {
"ESOL (logS)": -6.541536200000002,
"LogP": 4.2985000000000015,
"Molecular Weight": 328.62600000000003,
"QED": 0.8802739032505836
} | C15H12Cl3NO | ['[4*]CCO', '[5*]N[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21'] | [['[4*]CCO', '[5*]N[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21', ['4', '5']]] |
CCc1nc(SCC(=O)NCc2ccco2)c2ccccc2n1 | {
"ESOL (logS)": -7.9259668,
"LogP": 3.1937000000000015,
"Molecular Weight": 327.40900000000005,
"QED": 0.5561025852302469
} | C17H17N3O2S | ['[8*]CC', '[14*]c1nc([14*])c2ccccc2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1nc([14*])c2ccccc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', ['11', '14']]] |
COc1ccc(CC(=O)Nc2nc(-c3cccnc3)cs2)cc1 | {
"ESOL (logS)": -7.300223600000002,
"LogP": 3.3949000000000016,
"Molecular Weight": 325.39300000000003,
"QED": 0.7807387801152638
} | C17H15N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
NC(=O)Cc1cccc(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)c1 | {
"ESOL (logS)": -9.844626000000002,
"LogP": 2.087599999999999,
"Molecular Weight": 412.4900000000002,
"QED": 0.5810460027957536
} | C22H28N4O4 | ['[8*]CC(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccno1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]CC(N)... |
O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O | {
"ESOL (logS)": -9.851505800000004,
"LogP": 3.643900000000002,
"Molecular Weight": 483.52400000000034,
"QED": 0.4994805394311257
} | C28H25N3O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[8*]C[8*]', '[13*][C@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[10*]... |
CC(CO)NC(=O)NCC1(c2ccc(Cl)cc2)CCCC1 | {
"ESOL (logS)": -6.9211490000000015,
"LogP": 2.831800000000001,
"Molecular Weight": 310.82500000000016,
"QED": 0.7829091832662216
} | C16H23ClN2O2 | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
COC1CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CC1 | {
"ESOL (logS)": -5.513396,
"LogP": 1.6308999999999998,
"Molecular Weight": 335.79500000000013,
"QED": 0.848747651833528
} | C15H18ClN5O2 | ['[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=c1[nH]nc(CCc2cccc(C(F)F)c2)cc1O | {
"ESOL (logS)": -5.5056604,
"LogP": 2.1983,
"Molecular Weight": 266.24699999999996,
"QED": 0.8911229784777596
} | C13H12F2N2O2 | ['[14*]c1cc(O)c(=O)[nH]n1', '[8*]CC[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)F'] | [['[8*]CC[8*]', '[14*]c1cc(O)c(=O)[nH]n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(NC(=O)c2c(Cl)c(C)nn2C)c(Br)c1 | {
"ESOL (logS)": -5.514507,
"LogP": 3.705140000000002,
"Molecular Weight": 342.624,
"QED": 0.904211619786452
} | C13H13BrClN3O | ['[16*]c1ccc(C)cc1Br', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(Cl)c(C)nn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c(Cl)c(C)nn1C', ['6', '14']]] |
COc1cccc(/C=C/C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1 | {
"ESOL (logS)": -10.416877200000002,
"LogP": 5.796400000000004,
"Molecular Weight": 475.3460000000001,
"QED": 0.3451705608513252
} | C24H19BrN4O2 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[7*]=Cc1cccc([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C(C)C | {
"ESOL (logS)": -9.580420400000003,
"LogP": 4.151920000000003,
"Molecular Weight": 507.53400000000016,
"QED": 0.5406278111064581
} | C24H24F3N3O4S | ['[9*]n1cc([16*])c(=O)c([16*])c1C', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c(=O)c([16*])c1C', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '1... |
O=C(NC[C@@H]1CCCN1Cc1ccc(F)cc1)c1cc(I)cc2c1OCC2 | {
"ESOL (logS)": -8.622538200000003,
"LogP": 3.7596000000000034,
"Molecular Weight": 480.3210000000002,
"QED": 0.6634280609881904
} | C21H22FIN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1cc(I)cc2c1OCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(I)cc2c1OCC2', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1cc(F)cc(NC(=O)NCC(C)(C)c2ccncc2)c1 | {
"ESOL (logS)": -7.274674800000001,
"LogP": 3.3286000000000016,
"Molecular Weight": 317.364,
"QED": 0.8888961112686027
} | C17H20FN3O2 | ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(F)c1', ['5', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
Cc1cc(NC(=O)CN2CCOCC2c2cccn2C)n(C)n1 | {
"ESOL (logS)": -4.9856192,
"LogP": 1.0790199999999996,
"Molecular Weight": 317.39300000000003,
"QED": 0.916352004506009
} | C16H23N5O2 | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[14*]c1cccn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1cccn1C', ['13', '14']]] |
CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -10.617776200000002,
"LogP": 4.744100000000004,
"Molecular Weight": 463.38600000000014,
"QED": 0.550439349587826
} | C22H20Cl2N2O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[4*]C[8*]'... |
O=C(O)c1ccccc1/C=N\N=C1NCCCCN1 | {
"ESOL (logS)": -3.937892399999999,
"LogP": 1.0476999999999999,
"Molecular Weight": 260.2969999999999,
"QED": 0.5597822065202557
} | C13H16N4O2 | ['[6*]C(=O)O', '[16*]c1ccccc1/C=N\\N=C1NCCCCN1'] | [['[6*]C(=O)O', '[16*]c1ccccc1/C=N\\N=C1NCCCCN1', ['6', '16']]] |
COc1ccc(F)cc1NC(=O)NC(C)c1cc(C)oc1C | {
"ESOL (logS)": -6.843198600000003,
"LogP": 3.926840000000002,
"Molecular Weight": 306.3370000000001,
"QED": 0.8993648163090128
} | C16H19FN2O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)oc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']]] |
O=C(Nc1cccnc1N1CCCC1)C1CC=CCC1 | {
"ESOL (logS)": -5.3537148000000006,
"LogP": 2.9766000000000012,
"Molecular Weight": 271.364,
"QED": 0.8596152123792349
} | C16H21N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']]] |
CCN(CC)C(=O)c1cc(Oc2cccc(N)c2)ccn1 | {
"ESOL (logS)": -6.8301544000000005,
"LogP": 2.9381000000000013,
"Molecular Weight": 285.347,
"QED": 0.8575408040560335
} | C16H19N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']]] |
CC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)cc1 | {
"ESOL (logS)": -8.432785800000001,
"LogP": 5.255000000000003,
"Molecular Weight": 438.4090000000001,
"QED": 0.4567189973202731
} | C23H17F3N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[9*]n1cnc2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[9*... |
Cc1ccc(N2CC3(CCCCN3C(=O)c3ccoc3)CC2=O)nn1 | {
"ESOL (logS)": -4.4736612000000004,
"LogP": 2.1798200000000003,
"Molecular Weight": 340.3830000000001,
"QED": 0.8370274442241141
} | C18H20N4O3 | ['[14*]c1ccc(C)nn1', '[5*]N1CCCCC12CC(=O)N([10*])C2', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC12CC(=O)N([10*])C2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[5*]N1CCCCC12CC(=O)N([10*])C2', '[14*]c1ccc(C)nn1', ['10', '14']]] |
CCOC(=O)CN(C)C(=O)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.801762200000001,
"LogP": 2.8400000000000007,
"Molecular Weight": 311.38100000000003,
"QED": 0.7707446509197706
} | C19H21NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([8*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
c1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -8.586639200000004,
"LogP": 5.882800000000005,
"Molecular Weight": 367.496,
"QED": 0.48810182813699354
} | C25H25N3 | ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCCC1', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O | {
"ESOL (logS)": -10.511090000000003,
"LogP": 4.340400000000004,
"Molecular Weight": 508.4900000000003,
"QED": 0.6033683601048782
} | C26H35Cl2N3O3 | ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2CC1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2CC1=O', ['5', '16']], ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2CC1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2... |
Cc1ccc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)cc1F | {
"ESOL (logS)": -8.151912600000003,
"LogP": 3.7578200000000024,
"Molecular Weight": 436.53000000000014,
"QED": 0.7446370428077667
} | C20H21FN2O4S2 | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[C@H](C)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2'] | [['[1*]C(=O)C[C@H](C)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']]] |
Cc1cnc(CNc2ncncc2-c2c(C)noc2C)cn1 | {
"ESOL (logS)": -5.6584156,
"LogP": 2.4589600000000003,
"Molecular Weight": 296.334,
"QED": 0.7904515557928948
} | C15H16N6O | ['[14*]c1cnc(C)cn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncncc1[16*]', '[16*]c1c(C)noc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncncc1[16*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnc(C)cn1', ['8', '14']], ['[14*]c1ncncc1[16*]', '[16*]c1c(C)noc1C', ['16', '16']]] |
O=C(CSCC1CCCN2CCCCC12)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | {
"ESOL (logS)": -9.894730400000004,
"LogP": 6.832400000000006,
"Molecular Weight": 492.63200000000006,
"QED": 0.46664334091178294
} | C25H27F3N2OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCCN2CCCCC12', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CCCN2CCCCC12', ['8', '15']], ['[8*]C(F)(F)F', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', ['8', '16']]] |
Br.Br.CCCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 | {
"ESOL (logS)": -31.43741759999999,
"LogP": 11.568999999999987,
"Molecular Weight": 740.7979999999998,
"QED": 0.081784532734817
} | C38H68Br2N4 | ['Br', 'Br', '[9*]n1ccc(=NCCCCCCCCCC)cc1', '[8*]CCCCCCCC[8*]', '[9*]n1ccc(=NCCCCCCCCCC)cc1'] | [['[8*]CCCCCCCC[8*]', '[9*]n1ccc(=NCCCCCCCCCC)cc1', ['8', '9']], ['[8*]CCCCCCCC[8*]', '[9*]n1ccc(=NCCCCCCCCCC)cc1', ['8', '9']]] |
CCOC(=O)C1C(C=C(C)C)C1(C)C | {
"ESOL (logS)": -4.901375,
"LogP": 2.7879000000000014,
"Molecular Weight": 196.28999999999996,
"QED": 0.5122374841803435
} | C12H20O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[7*]=CC1C([15*])C1(C)C', '[7*]=C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[7*]=CC1C([15*])C1(C)C', ['6', '15']], ['[7*]=CC1C([15*])C1(C)C', '[7*]=C(C)C', ['7', '7']]] |
N#CC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(-c5ccccc5)cc4)ccc2c13 | {
"ESOL (logS)": -8.061293600000003,
"LogP": 5.919180000000004,
"Molecular Weight": 398.4210000000001,
"QED": 0.4303198734697877
} | C27H14N2O2 | ['[16*]c1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1ncc(C#N)c(-c2cn(C)c3ccc(F)cc23)n1 | {
"ESOL (logS)": -14.373611400000005,
"LogP": 5.546780000000005,
"Molecular Weight": 584.7000000000003,
"QED": 0.2209965143547267
} | C32H37FN8O2 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=CC(C)C', '[5*]N[5*]', '[14*]c1ncc(C#N)c([14*])n1', '[16*]c1cn(C)c2ccc(F)cc12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C#N)c([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[... |
COC(=O)c1ccc2c(=O)[nH]c(CSc3nncn3C)nc2c1 | {
"ESOL (logS)": -4.9726284,
"LogP": 1.1304999999999998,
"Molecular Weight": 331.357,
"QED": 0.5644286061455235
} | C14H13N5O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
CCc1nc(COC(=O)c2ccn(-c3ccccc3)n2)cs1 | {
"ESOL (logS)": -7.1333344000000025,
"LogP": 3.2482000000000024,
"Molecular Weight": 313.382,
"QED": 0.6785130230947977
} | C16H15N3O2S | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Cn1cccc1Cc1nnc(SCC(N)=O)n1C | {
"ESOL (logS)": -4.9258544,
"LogP": 0.32179999999999975,
"Molecular Weight": 265.342,
"QED": 0.7897577687569085
} | C11H15N5OS | ['[14*]c1cccn1C', '[8*]C[8*]', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1cccn1C', ['8', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
CN1C(=O)C(=CNc2ccccc2Cl)C(=O)N(C)C1=O | {
"ESOL (logS)": -3.873308,
"LogP": 1.6861999999999997,
"Molecular Weight": 293.71000000000004,
"QED": 0.6652601164393572
} | C13H12ClN3O3 | ['[5*]NC=C1C(=O)N(C)C(=O)N(C)C1=O', '[16*]c1ccccc1Cl'] | [['[5*]NC=C1C(=O)N(C)C(=O)N(C)C1=O', '[16*]c1ccccc1Cl', ['5', '16']]] |
CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21 | {
"ESOL (logS)": -4.0460218,
"LogP": 1.5703000000000003,
"Molecular Weight": 333.34400000000005,
"QED": 0.9038341592202539
} | C15H12FN3O3S | ['CN1C(=O)/C(=N\\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21'] | [] |
CC(O)CC1COCCN1C(=O)NCC(C1CC1)C1CC1 | {
"ESOL (logS)": -6.7982052,
"LogP": 1.6038999999999994,
"Molecular Weight": 296.41100000000006,
"QED": 0.7824983734389277
} | C16H28N2O3 | ['[8*]CC(C)O', '[5*]N1CCOCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)O', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]CC([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]CC([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
CCOC(=O)c1cc(C(=O)N(CC)CC)c(O)cn1 | {
"ESOL (logS)": -5.7059584,
"LogP": 1.4458999999999997,
"Molecular Weight": 266.29699999999997,
"QED": 0.8157487206787124
} | C13H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c(O)cn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(O)cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(O)cn1'... |
Cc1noc(C2CCCN2S(=O)(=O)c2cc(F)cc(F)c2)n1 | {
"ESOL (logS)": -5.1465062,
"LogP": 2.1820200000000005,
"Molecular Weight": 329.32800000000003,
"QED": 0.8625079544516404
} | C13H13F2N3O3S | ['[14*]c1nc(C)no1', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']], ['[5*]N1CCCC1[13*]', '[14*]c1nc(C)no1', ['13', '14']]] |
CCOc1ccccc1NC(=O)CNc1ccc(C)cc1OC | {
"ESOL (logS)": -8.748526600000002,
"LogP": 3.4529200000000015,
"Molecular Weight": 314.38500000000005,
"QED": 0.8215498579090669
} | C18H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5... |
Cc1noc(C)c1C(C)CC(=O)NCc1csc(=O)[nH]1 | {
"ESOL (logS)": -6.075538,
"LogP": 1.85124,
"Molecular Weight": 295.364,
"QED": 0.8808267891739486
} | C13H17N3O3S | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(=O)[nH]1'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(=O)[nH]1', ['8', '14']], ['[1*]C(=O)CC([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -7.1615866000000015,
"LogP": 3.047200000000001,
"Molecular Weight": 338.3630000000001,
"QED": 0.7302364826977591
} | C19H18N2O4 | ['[7*]=C(C)C', '[1*]C(=O)C(=[7*])N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C(C)C', '[1*]C(=O)C(=[7*])N[5*]', ['7', '7']]] |
CC(C)NC(=O)c1cc2c(c3ccccc3n2C)n1S(C)(=O)=O | {
"ESOL (logS)": -5.0408676,
"LogP": 2.0789,
"Molecular Weight": 333.41300000000007,
"QED": 0.7973888858341359
} | C16H19N3O3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(c3ccccc3n2C)n1S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(c3ccccc3n2C)n1S(C)(=O)=O', ['6', '14']]] |
COc1ccccc1-n1cc(CN2CCN(C3CCCCC3)C(CCO)C2)cn1 | {
"ESOL (logS)": -8.970802200000001,
"LogP": 3.082200000000002,
"Molecular Weight": 398.5510000000002,
"QED": 0.7768096766605507
} | C23H34N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[15*]C1CCCCC1', '[8*]CCO'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[5*]N1CCN([5*])C([13*])C1', '[15*]C1CCCCC1', ['5', '15']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1[16*]', ['9',... |
Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1 | {
"ESOL (logS)": -9.763511800000003,
"LogP": 3.6026200000000017,
"Molecular Weight": 473.5260000000003,
"QED": 0.562112602609231
} | C23H24FN3O5S | ['[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccccc1F', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccccc1F', ['7', '7']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']... |
CCCn1nccc1NC(=O)C(C)c1ccsc1 | {
"ESOL (logS)": -6.793853200000001,
"LogP": 3.0968000000000018,
"Molecular Weight": 263.366,
"QED": 0.900689969724298
} | C13H17N3OS | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
O=C(CCc1ccc(Cl)cc1)Nc1cccnc1-n1cccn1 | {
"ESOL (logS)": -7.436039400000001,
"LogP": 3.492000000000001,
"Molecular Weight": 326.7870000000001,
"QED": 0.7803883652631649
} | C17H15ClN4O | ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
Cc1cc(OC(C)C(=O)N(Cc2ccco2)Cc2ccccc2F)cc(C)c1Cl | {
"ESOL (logS)": -10.982231600000002,
"LogP": 5.685240000000005,
"Molecular Weight": 415.89200000000005,
"QED": 0.497809395372363
} | C23H23ClFNO3 | ['[16*]c1cc(C)c(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc... |
Cn1cccc1-c1csc(NC(=O)CNC(=O)NC2CC2)n1 | {
"ESOL (logS)": -5.967899,
"LogP": 1.5486999999999995,
"Molecular Weight": 319.39000000000004,
"QED": 0.7810726581269454
} | C14H17N5O2S | ['[14*]c1cccn1C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[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*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1cccn1C', '[14*]c1csc([14*])n1', ['14', ... |
COc1ccc(C(C)NC(=O)c2cnc(N3CCCC3)nc2C)cc1 | {
"ESOL (logS)": -7.072084000000002,
"LogP": 2.8848200000000013,
"Molecular Weight": 340.4270000000001,
"QED": 0.9063745712675813
} | C19H24N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncc([16*])c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1 | {
"ESOL (logS)": -8.0448704,
"LogP": 5.707200000000003,
"Molecular Weight": 417.31200000000007,
"QED": 0.40120329265835625
} | C21H9F6N3 | ['[14*]c1ncc(F)cc1F', '[16*]c1ccc(F)c([16*])c1', '[14*]c1cc([16*])cnn1', '[16*]c1c(F)cc(F)cc1F'] | [['[14*]c1ncc(F)cc1F', '[16*]c1ccc(F)c([16*])c1', ['14', '16']], ['[14*]c1cc([16*])cnn1', '[16*]c1c(F)cc(F)cc1F', ['14', '16']], ['[16*]c1ccc(F)c([16*])c1', '[14*]c1cc([16*])cnn1', ['16', '16']]] |
CCCNC(=O)c1ccc2c(c1)nc1n2CCCC1 | {
"ESOL (logS)": -4.9743014,
"LogP": 2.5124000000000004,
"Molecular Weight": 257.33699999999993,
"QED": 0.9180266021293699
} | C15H19N3O | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc1n2CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc1n2CCCC1', ['6', '16']]] |
COCCCC(=N)NCCC[C@H](N)C(=O)O | {
"ESOL (logS)": -7.5143763,
"LogP": 0.17197000000000068,
"Molecular Weight": 231.29599999999996,
"QED": 0.2568787097312683
} | C10H21N3O3 | ['[3*]OC', '[4*]CCCC(=N)N[5*]', '[4*]CCC[C@H](N)C(=O)O'] | [['[3*]OC', '[4*]CCCC(=N)N[5*]', ['3', '4']], ['[4*]CCC[C@H](N)C(=O)O', '[4*]CCCC(=N)N[5*]', ['4', '5']]] |
Cc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)c(Cl)c4)CC3)c(C)cc2C2CCC2)[nH]1 | {
"ESOL (logS)": -9.126429200000004,
"LogP": 5.9009200000000055,
"Molecular Weight": 474.0080000000003,
"QED": 0.5106167701802193
} | C27H28ClN5O | ['[14*]c1nnc(C)[nH]1', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)c(Cl)c1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[14*]c1nnc(C)[nH]1', '[16*]c1cc([16*])c(C)cc1[16*]', ['14', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)c(Cl)c1', ['15', '16']], ['[15*]C1CCC1', '[16*]c1cc([16*])c(C)cc1[16*]', ['15', '16']]] |
CC(=O)Nc1nc2c(F)cccc2s1 | {
"ESOL (logS)": -3.127538600000001,
"LogP": 2.3938000000000006,
"Molecular Weight": 210.23300000000003,
"QED": 0.7848037420939656
} | C9H7FN2OS | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc2c(F)cccc2s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(F)cccc2s1', ['5', '14']]] |
CCN1C(NCc2cccc(Cl)c2)=NC(c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C | {
"ESOL (logS)": -9.389364600000004,
"LogP": 5.328200000000004,
"Molecular Weight": 465.9030000000002,
"QED": 0.6064536178118523
} | C23H23ClF3N3O2 | ['[4*]CC', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', '[3*]OC', ['1', '3']], ['[4*]CC', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', ['4', '5']], ['[4*]C[8*]', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(... |
COc1cccc(CC2CCN(C(=O)c3ccon3)CC2)c1 | {
"ESOL (logS)": -6.148422600000001,
"LogP": 2.778100000000001,
"Molecular Weight": 300.35800000000006,
"QED": 0.8709721160816659
} | C17H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccon1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN(C(=O)[C@@H](C)N)c1c(C)cccc1C | {
"ESOL (logS)": -4.4901894,
"LogP": 2.00354,
"Molecular Weight": 220.316,
"QED": 0.8465589822189709
} | C13H20N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)[C@@H](C)N', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)[C@@H](C)N', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
COc1cccc(NC(=O)NCc2nc(-c3ccc(C)cc3)no2)c1 | {
"ESOL (logS)": -7.302327000000002,
"LogP": 3.375320000000002,
"Molecular Weight": 338.367,
"QED": 0.7442889667087175
} | C18H18N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)c... |
O=C(Nc1cccnc1-n1cccn1)c1[nH]ncc1Br | {
"ESOL (logS)": -4.9267997999999995,
"LogP": 2.0051999999999994,
"Molecular Weight": 333.149,
"QED": 0.7673224030991742
} | C12H9BrN6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1', '[14*]c1[nH]ncc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1Br', ['6', '14']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
NC(=O)[C@@H]1OC(=O)N2c3ccc(-c4ccc(Cn5cncn5)nc4)cc3OC[C@@H]12 | {
"ESOL (logS)": -5.243462000000001,
"LogP": 0.9598999999999995,
"Molecular Weight": 392.3750000000001,
"QED": 0.7007795293123924
} | C19H16N6O4 | ['[6*]C(N)=O', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', '[14*]c1ccc([16*])cn1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[6*]C(N)=O', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', ['6', '13']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', '[14*]c1ccc([16*])cn1', ['16', '16']]] |
O=C(Nc1cccc(-n2cnnc2)c1)c1c(O)cc(F)cc1F | {
"ESOL (logS)": -5.1359974,
"LogP": 2.5034,
"Molecular Weight": 316.26700000000005,
"QED": 0.7778516775003084
} | C15H10F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1', '[16*]c1c(O)cc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(O)cc(F)cc1F', ['6', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
C=C(C)[C@H](O)Cc1cc2ccc(=O)oc2cc1O | {
"ESOL (logS)": -4.4370274,
"LogP": 1.9781,
"Molecular Weight": 246.26199999999997,
"QED": 0.6413704359537709
} | C14H14O4 | ['[8*]C[C@@H](O)C(=C)C', '[16*]c1cc2ccc(=O)oc2cc1O'] | [['[8*]C[C@@H](O)C(=C)C', '[16*]c1cc2ccc(=O)oc2cc1O', ['8', '16']]] |
Cc1ncccc1C1CCCN1C | {
"ESOL (logS)": -2.8995641999999995,
"LogP": 2.15672,
"Molecular Weight": 176.26299999999995,
"QED": 0.6515220775872406
} | C11H16N2 | ['[16*]c1cccnc1C', '[13*]C1CCCN1C'] | [['[13*]C1CCCN1C', '[16*]c1cccnc1C', ['13', '16']]] |
Oc1ccc(-c2ccc(-c3ccc(O)cc3Cl)o2)c(Cl)c1 | {
"ESOL (logS)": -6.340093800000002,
"LogP": 5.331600000000003,
"Molecular Weight": 321.159,
"QED": 0.670401435462115
} | C16H10Cl2O3 | ['[16*]c1ccc(O)cc1Cl', '[14*]c1ccc([14*])o1', '[16*]c1ccc(O)cc1Cl'] | [['[14*]c1ccc([14*])o1', '[16*]c1ccc(O)cc1Cl', ['14', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(O)cc1Cl', ['14', '16']]] |
Cc1cc(NC[C@@H](N)c2ccncc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 | {
"ESOL (logS)": -10.050927800000002,
"LogP": 3.659900000000002,
"Molecular Weight": 447.93400000000025,
"QED": 0.37274346201971303
} | C22H22ClN9 | ['[14*]c1nc2nc(C)cc([14*])n2n1', '[5*]N[5*]', '[4*]C[C@H]([8*])N', '[16*]c1ccncc1', '[5*]N[5*]', '[4*][C@@H]([8*])CC#N', '[16*]c1cccc(Cl)c1'] | [['[4*]C[C@H]([8*])N', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])CC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[4*]C[C@H]([8*])N', '[16*]c1ccncc1', ['8', '16']], ['[4*][C@@H]([8*])CC#N', '[16*]c1cccc(Cl)c1', [... |
CCOC1CCN(C(=O)C2CC=CC2)C2CCOC12 | {
"ESOL (logS)": -4.608113599999999,
"LogP": 1.7475,
"Molecular Weight": 265.35299999999995,
"QED": 0.7297349001814316
} | C15H23NO3 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCC([15*])C2OCCC21', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C2OCCC21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C2OCCC21', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
CC(C(=O)NCc1ccnn1C)n1ccnc1-c1ccccc1 | {
"ESOL (logS)": -6.4235426,
"LogP": 2.1609999999999996,
"Molecular Weight": 309.373,
"QED": 0.7852682761720009
} | C17H19N5O | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCS(=O)(=NC#N)C(C)(C)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -5.770837400000001,
"LogP": 3.3044800000000025,
"Molecular Weight": 305.325,
"QED": 0.804659245579521
} | C12H14F3N3OS | ['[8*]C(C)(C)S(=O)(CC)=NC#N', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C(C)(C)S(=O)(CC)=NC#N', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](N)[C@H](N)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -7.020912800000006,
"LogP": 6.081500000000005,
"Molecular Weight": 484.76900000000046,
"QED": 0.34904489716168474
} | C31H52N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](N)[C@H](N)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](N)[C@H](N)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
Cc1csc(NC(=O)C2CCCN(c3cnccn3)C2)n1 | {
"ESOL (logS)": -4.799894800000001,
"LogP": 2.0966199999999997,
"Molecular Weight": 303.391,
"QED": 0.9399070550217541
} | C14H17N5OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N1CCCC([15*])C1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cccnc1 | {
"ESOL (logS)": -4.8542890000000005,
"LogP": 2.0198,
"Molecular Weight": 309.32500000000005,
"QED": 0.85010176555234
} | C17H15N3O3 | ['[3*]OC', '[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
C=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -8.462606400000002,
"LogP": 3.2474000000000016,
"Molecular Weight": 397.8620000000001,
"QED": 0.7342514405986509
} | C21H20ClN3O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[10*]N1CC([15*])CC1=O', '[16*... |
Cc1ccc(CNS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1 | {
"ESOL (logS)": -6.640925400000002,
"LogP": 2.8698200000000016,
"Molecular Weight": 370.4740000000002,
"QED": 0.8999034065082041
} | C20H22N2O3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1nc(SCc2ccccc2Cl)[nH]c(=O)c1CCO | {
"ESOL (logS)": -6.6830538000000015,
"LogP": 2.5588200000000003,
"Molecular Weight": 310.8060000000001,
"QED": 0.65778391164426
} | C14H15ClN2O2S | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[8*]CCO'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]CCO', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['11', '14']]] |
CSc1nsc(SCC(=O)Nc2c(C)cccc2C)n1 | {
"ESOL (logS)": -7.368814000000001,
"LogP": 3.6076400000000017,
"Molecular Weight": 325.48400000000004,
"QED": 0.8511899941291475
} | C13H15N3OS3 | ['[11*]SC', '[14*]c1nsc([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[11*]SC', '[14*]c1nsc([14*])n1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nsc([14*])n1', ['11', '14']]] |
OCCN(CCO)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -5.884947,
"LogP": 1.7843999999999998,
"Molecular Weight": 250.125,
"QED": 0.8367463101480943
} | C10H13Cl2NO2 | ['[4*]CCO', '[5*]N([5*])[5*]', '[4*]CCO', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']]] |
O=S(=O)(c1ccc(O)cc1)N1CCn2ccnc2C1 | {
"ESOL (logS)": -3.1555062,
"LogP": 0.7932000000000001,
"Molecular Weight": 279.321,
"QED": 0.881700714983576
} | C12H13N3O3S | ['[12*]S(=O)(=O)c1ccc(O)cc1', '[5*]N1CCn2ccnc2C1'] | [['[5*]N1CCn2ccnc2C1', '[12*]S(=O)(=O)c1ccc(O)cc1', ['5', '12']]] |
O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F | {
"ESOL (logS)": -8.294497800000002,
"LogP": 4.297300000000003,
"Molecular Weight": 372.774,
"QED": 0.8219149464182636
} | C17H16ClF3N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[4*]CC(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(O)C(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C)cc1 | {
"ESOL (logS)": -7.398143200000002,
"LogP": 3.498540000000002,
"Molecular Weight": 309.36500000000007,
"QED": 0.6791471139270014
} | C19H19NO3 | ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CCCSc1nnc(COc2cccc([N+](=O)[O-])c2)o1 | {
"ESOL (logS)": -8.316091000000002,
"LogP": 3.058900000000002,
"Molecular Weight": 295.32000000000005,
"QED": 0.4400688868348539
} | C12H13N3O4S | ['[4*]CCC', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([N+](=O)[O-])c1', ['3', '16']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/c3ccc(Cl)cc3F)C(N)=O)C(N)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C | {
"ESOL (logS)": -23.142611400000007,
"LogP": 1.5137000000000116,
"Molecular Weight": 1125.6419999999998,
"QED": 0.032962250360048635
} | C55H70ClFN6O16 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CCCC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)CC[C@@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C=... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*... |
CC1(C)C(=O)OC(c2cc(Br)ccc2O)C(C)(C)C1=O | {
"ESOL (logS)": -4.491129200000002,
"LogP": 3.374100000000002,
"Molecular Weight": 341.2010000000001,
"QED": 0.6283340045823831
} | C15H17BrO4 | ['[13*]C1OC(=O)C(C)(C)C(=O)C1(C)C', '[16*]c1cc(Br)ccc1O'] | [['[13*]C1OC(=O)C(C)(C)C(=O)C1(C)C', '[16*]c1cc(Br)ccc1O', ['13', '16']]] |
Cc1cccc(COc2cccc(Br)c2)c1 | {
"ESOL (logS)": -6.444405800000002,
"LogP": 4.336520000000003,
"Molecular Weight": 277.161,
"QED": 0.810655783144015
} | C14H13BrO | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)c2ccco2)CC1=O | {
"ESOL (logS)": -8.279356800000002,
"LogP": 2.9445000000000014,
"Molecular Weight": 388.43900000000014,
"QED": 0.7633708406716371
} | C21H25FN2O4 | ['[8*]CC(C)C', '[5*]N1CC(=O)N([10*])C[C@@H]([15*])C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])C[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC(=O)N([10*])C[C@@H]([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC(C)C', '[5*]N1CC(=O)N([10*])C[C@@H]([15*])C1', ['8', '10']], ['[4*]C[8*]', '[16*]c1c... |
COC(=O)c1sc2ncnc(N3CCCCC3CCO)c2c1C | {
"ESOL (logS)": -5.9440604000000015,
"LogP": 2.5276200000000006,
"Molecular Weight": 335.42900000000014,
"QED": 0.8654897057554641
} | C16H21N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2ncnc([14*])c2c1C', '[5*]N1CCCCC1[13*]', '[8*]CCO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCCC1[13*]', '[14*]c1sc2ncnc([14*])c2c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2ncnc([14*])c2c1C', ['6', '14']], ['[8*]CCO', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCc1cn(CCCCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCCCn2cc(CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4c... | {
"ESOL (logS)": -127.56921779999996,
"LogP": 2.2939400000000685,
"Molecular Weight": 4169.037999999987,
"QED": 0.014766299270434238
} | C206H312N46O46 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CCCCCC[8*]', '[3*]O[3*]', '[4*]C(CCC(C)C(O)CCC(C)C(O)CCC([4*])C(C)CCC(O)C(C)CCC(O)C(C)C... | [['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]... |
COC(=O)c1sccc1S(=O)(=O)N1CCCn2nccc21 | {
"ESOL (logS)": -4.4658254,
"LogP": 1.3302,
"Molecular Weight": 327.38700000000006,
"QED": 0.7944878351263698
} | C12H13N3O4S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N1CCCn2nccc21'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCn2nccc21', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl | {
"ESOL (logS)": -11.686525200000005,
"LogP": 5.969240000000006,
"Molecular Weight": 521.9200000000002,
"QED": 0.3767073651635122
} | C26H31Cl3N4O | ['[14*]c1[nH]c(C)c([16*])c1C', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[14*]c1[nH]c(C)c([16*])c1C', '[16*]c1ccccc1', ['14', '16']... |
O=C(c1cccc(CNS(=O)(=O)c2ccc(F)cc2)c1)N1CCCC1 | {
"ESOL (logS)": -7.123367200000002,
"LogP": 2.5402000000000005,
"Molecular Weight": 362.42600000000016,
"QED": 0.8888631492266907
} | C18H19FN2O3S | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
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