smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 | {
"ESOL (logS)": -9.800969600000002,
"LogP": 3.4392000000000014,
"Molecular Weight": 485.5280000000001,
"QED": 0.6502288646222221
} | C22H26F3N3O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])... |
COc1cc(/C=C/C(=O)OC[C@]23O[C@H]2[C@@H](OC2OC(C)C(O)C(O)C2O)C2C=CO[C@@H](OC4OC(CO)C(O)C(O)C4O)C23)ccc1O | {
"ESOL (logS)": -8.095992800000007,
"LogP": -2.759999999999995,
"Molecular Weight": 684.6440000000005,
"QED": 0.07054727898355534
} | C31H40O17 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1OC=CC2C1[C@@]1([15*])O[C@H]1[C@H]2[15*]', '[3*]O[3*]', '[13*]C1OC(C)C(O)C(O)C1O', '[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1O', '[8*]CO'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1OC(C)C(O)C(O)C1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC=CC2C1[C@@]1([15*])O[C@H]1[C@H]2[15*]', ['3', '13']], ['[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC=CC2C1[... |
CC(C)c1c(C#N)oc2c(Br)cc(F)cc12 | {
"ESOL (logS)": -4.9246668000000025,
"LogP": 4.329480000000002,
"Molecular Weight": 282.112,
"QED": 0.7801774781728489
} | C12H9BrFNO | ['[8*]C(C)C', '[16*]c1c(C#N)oc2c(Br)cc(F)cc12'] | [['[8*]C(C)C', '[16*]c1c(C#N)oc2c(Br)cc(F)cc12', ['8', '16']]] |
Cc1ccccc1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 | {
"ESOL (logS)": -5.421042,
"LogP": 2.6695200000000003,
"Molecular Weight": 345.362,
"QED": 0.596927399295745
} | C19H15N5O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncc2c(=O)[nH]cnc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[9*]n1ncc2c(=O)[nH]cnc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1cccc(OS(N)(=O)=O)c1 | {
"ESOL (logS)": -6.7003658,
"LogP": 1.8747,
"Molecular Weight": 404.4040000000001,
"QED": 0.5946240190089715
} | C17H16N4O6S | ['[13*]C1CC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O', '[16*]c1cccc([16*])c1', '[3*]OS(N)(=O)=O'] | [['[3*]OS(N)(=O)=O', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1CC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O', '[16*]c1cccc([16*])c1', ['13', '16']]] |
Cc1cc(C)c2c(c1)c(C)cc(=O)n2CC(C)C | {
"ESOL (logS)": -4.953908800000001,
"LogP": 3.582760000000002,
"Molecular Weight": 243.34999999999997,
"QED": 0.789832859888609
} | C16H21NO | ['[9*]n1c(=O)cc(C)c2cc(C)cc(C)c21', '[8*]CC(C)C'] | [['[8*]CC(C)C', '[9*]n1c(=O)cc(C)c2cc(C)cc(C)c21', ['8', '9']]] |
CCOc1cc(N)c(Br)cc1OCC | {
"ESOL (logS)": -5.930893200000002,
"LogP": 2.8287000000000013,
"Molecular Weight": 260.131,
"QED": 0.8463940577413435
} | C10H14BrNO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(N)c(Br)cc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(N)c(Br)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(N)c(Br)cc1[16*]', ['3', '16']]] |
CN(Cc1ccccc1Cl)C(=O)c1cnccc1C(F)(F)F | {
"ESOL (logS)": -6.502450200000001,
"LogP": 4.026000000000002,
"Molecular Weight": 328.72099999999995,
"QED": 0.8520951626059614
} | C15H12ClF3N2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[16*]c1ccncc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccncc1[16*]', ['8', '16']]] |
COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 | {
"ESOL (logS)": -11.638172400000006,
"LogP": 3.9691000000000027,
"Molecular Weight": 510.5870000000004,
"QED": 0.5088359687943672
} | C28H34N2O7 | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', '[8*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', ['6', '15']]... |
COc1cccc(N=c2oc3ccccc3cc2C(N)=O)c1 | {
"ESOL (logS)": -5.3015229999999995,
"LogP": 2.7726999999999995,
"Molecular Weight": 294.31000000000006,
"QED": 0.8064292642470098
} | C17H14N2O3 | ['[3*]OC', '[16*]c1cccc(N=c2oc3ccccc3cc2[16*])c1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1cccc(N=c2oc3ccccc3cc2[16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc(N=c2oc3ccccc3cc2[16*])c1', ['6', '16']]] |
COC1CCCC(OC(=O)c2cc(C)oc2C)C1 | {
"ESOL (logS)": -5.257151200000001,
"LogP": 3.0108400000000017,
"Molecular Weight": 252.30999999999997,
"QED": 0.7757949391434981
} | C14H20O4 | ['[3*]OC', '[15*]C1CCCC([15*])C1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O | {
"ESOL (logS)": -10.838928000000005,
"LogP": 5.796100000000006,
"Molecular Weight": 726.6750000000002,
"QED": 0.27507475604902426
} | C32H32BrN5O6S2 | ['[5*]N1C2=C(C(=O)CC(C)(C)C2)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1', '[16*]c1cc(Br)ccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1', ['5', '14']], ['[5*]N1C2=C(C(=O)CC(C)(C)C2)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1C2=C(C(=O)CC(C)(C)C2)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1c... |
Cc1ccccc1CN(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O | {
"ESOL (logS)": -13.738637200000007,
"LogP": 5.8174200000000065,
"Molecular Weight": 629.6230000000003,
"QED": 0.3029476535147424
} | C29H29F6N3O4S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CCC[4*]', '[5*]N1c2ccccc2N([5*])S1(=O)=O', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N1c2ccccc2N([5*])S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N1c2ccccc2N([5*])S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], [... |
Cc1ccccc1Nc1c(-c2cccnc2)nc2ccc(Br)cn12 | {
"ESOL (logS)": -7.364234800000001,
"LogP": 5.210820000000004,
"Molecular Weight": 379.261,
"QED": 0.531376406478517
} | C19H15BrN4 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[14*]c1nc2ccc(Br)cn2c1[14*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[14*]c1nc2ccc(Br)cn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[14*]c1nc2ccc(Br)cn2c1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(NC(=O)CCSc2cc(C)ncn2)cc1Cl | {
"ESOL (logS)": -8.226348000000002,
"LogP": 3.5679200000000018,
"Molecular Weight": 337.832,
"QED": 0.6445591868859898
} | C15H16ClN3O2S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1cc(C)ncn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc(C)ncn1', ['11', '14']]] |
CCc1nnc(N(C)CCCNC(C)=O)c(C#N)c1CC | {
"ESOL (logS)": -7.322526999999999,
"LogP": 1.4354799999999996,
"Molecular Weight": 289.38300000000004,
"QED": 0.7679656825325913
} | C15H23N5O | ['[8*]CC', '[14*]c1nnc([14*])c(C#N)c1[16*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[8*]CC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nnc([14*])c(C#N)c1[16*]', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])c(C#N)c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1nnc([14*])c(C#N)c1[16*]', ['8', '16']]] |
O=C(/C=C/c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1)NO | {
"ESOL (logS)": -5.9707782,
"LogP": 2.3969,
"Molecular Weight": 342.37600000000003,
"QED": 0.432826788031047
} | C17H14N2O4S | ['[7*]=CC(=O)NO', '[7*]=Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1'] | [['[7*]=CC(=O)NO', '[7*]=Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1', ['7', '7']]] |
CCNc1ccc(C[NH3+])cc1 | {
"ESOL (logS)": -3.3416335999999998,
"LogP": 0.8602999999999998,
"Molecular Weight": 151.233,
"QED": 0.6605280579363345
} | C9H15N2+ | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[NH3+]'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[NH3+]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(N)=O | {
"ESOL (logS)": -10.572009000000001,
"LogP": 0.8758000000000017,
"Molecular Weight": 435.52500000000015,
"QED": 0.40401271567966396
} | C21H33N5O5 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccno1', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[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@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[... |
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 | {
"ESOL (logS)": -2.9345214000000004,
"LogP": 2.5390000000000006,
"Molecular Weight": 294.34700000000004,
"QED": 0.5074320478207605
} | C16H22O5 | ['C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4'] | [] |
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccncc1 | {
"ESOL (logS)": -5.4816622,
"LogP": 1.8762999999999999,
"Molecular Weight": 316.38599999999997,
"QED": 0.8715346717508818
} | C15H16N4O2S | ['[8*]CC', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[8*]CC', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', ['8', '14']]] |
Nc1cccc(-c2nnc(NC(=O)c3ccncc3)s2)c1 | {
"ESOL (logS)": -4.9093246,
"LogP": 2.4346000000000005,
"Molecular Weight": 297.343,
"QED": 0.7240844215318706
} | C14H11N5OS | ['[16*]c1cccc(N)c1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1cccc(N)c1', ['14', '16']]] |
C[C@@H](NP(=O)(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -10.570658800000002,
"LogP": 2.7377000000000002,
"Molecular Weight": 495.4690000000003,
"QED": 0.3971674084139278
} | C22H30N3O8P | ['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])O1', '[9*]n1ccc(=O)[nH]c1=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[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*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])O1', ['8', '13']], ['[9*]n1cc... |
CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2nccs2)n1 | {
"ESOL (logS)": -3.9663944,
"LogP": 2.2609000000000004,
"Molecular Weight": 250.327,
"QED": 0.3845523089025089
} | C11H14N4OS | ['[14*]c1nc(/C=[N+](\\[O-])C(C)(C)C)c[nH]1', '[14*]c1nccs1'] | [['[14*]c1nc(/C=[N+](\\[O-])C(C)(C)C)c[nH]1', '[14*]c1nccs1', ['14', '14']]] |
C#CCN(CC(=O)[O-])C(=O)c1cc([N+](=O)[O-])c(F)cc1F | {
"ESOL (logS)": -4.8625256,
"LogP": -0.3017000000000001,
"Molecular Weight": 297.193,
"QED": 0.42138266553530046
} | C12H7F2N2O5- | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC(=O)[O-]', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])c(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)[O-]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])c(F)cc1F', ['6', '16']]] |
Cc1cc(-c2nc3c4cn[nH]c4ncn3n2)n(C)n1 | {
"ESOL (logS)": -2.0753909999999998,
"LogP": 0.7095199999999995,
"Molecular Weight": 254.25700000000003,
"QED": 0.5399850822177641
} | C11H10N8 | ['[14*]c1cc(C)nn1C', '[14*]c1nc2c3cn[nH]c3ncn2n1'] | [['[14*]c1cc(C)nn1C', '[14*]c1nc2c3cn[nH]c3ncn2n1', ['14', '14']]] |
CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1cccc(C)c1 | {
"ESOL (logS)": -9.145953800000001,
"LogP": 3.3911200000000017,
"Molecular Weight": 395.4110000000001,
"QED": 0.6163927289235246
} | C22H21NO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[1*... |
COc1ccc(CN(Cc2ccccc2F)C(=O)c2cc3cccc(OC)c3oc2=O)cc1 | {
"ESOL (logS)": -10.483161400000004,
"LogP": 4.791900000000005,
"Molecular Weight": 447.4620000000002,
"QED": 0.38113902260049426
} | C26H22FNO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=O', ['6', '16']], ['[4*]C... |
CCOc1cccc(-c2nc(Cn3cnc(C)c3)co2)c1 | {
"ESOL (logS)": -7.041569800000001,
"LogP": 3.293520000000002,
"Molecular Weight": 283.33099999999996,
"QED": 0.7206688809332691
} | C16H17N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1coc([14*])n1', '[8*]C[8*]', '[9*]n1cnc(C)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cnc(C)c1', ['8', '9']], ['[8*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(Nc1nccs1)NC(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -4.545204399999999,
"LogP": 2.7578000000000005,
"Molecular Weight": 293.19199999999995,
"QED": 0.8237887265209172
} | C7H5F6N3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N[5*]', '[4*]C(C(F)(F)F)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
CCC(CC)[NH+](CC)C[C@@H](C)C#N | {
"ESOL (logS)": -6.065450199999999,
"LogP": 1.2394799999999997,
"Molecular Weight": 183.319,
"QED": 0.6591134825674865
} | C11H23N2+ | ['[4*]C(CC)CC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[4*]C[C@@H](C)C#N'] | [['[4*]C(CC)CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](C)C#N', '[5*][NH+]([5*])[5*]', ['4', '5']]] |
Cc1cccc(NC(=O)CCS(=O)(=O)N2CCNCC2)c1C | {
"ESOL (logS)": -5.7079260000000005,
"LogP": 0.8670400000000003,
"Molecular Weight": 325.4340000000001,
"QED": 0.8417988677526821
} | C15H23N3O3S | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)CCS([12*])(=O)=O', '[5*]N1CCNCC1'] | [['[1*]C(=O)CCS([12*])(=O)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCNCC1', '[1*]C(=O)CCS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']]] |
COc1cc2c(C(=O)N(C)C)nccc2c(N)c1OC | {
"ESOL (logS)": -4.3385896,
"LogP": 1.536,
"Molecular Weight": 275.30800000000005,
"QED": 0.8595699811946365
} | C14H17N3O3 | ['[3*]OC', '[14*]c1nccc2c(N)c([16*])c([16*])cc12', '[1*]C([6*])=O', '[5*]N(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[14*]c1nccc2c(N)c([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1nccc2c(N)c([16*])c([16*])cc12', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)c([16*])c([16*])cc12', ['6', '14']]] |
O=C(CSc1cn[nH]n1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.034358,
"LogP": 1.5508999999999997,
"Molecular Weight": 277.30500000000006,
"QED": 0.6746421484410348
} | C12H11N3O3S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1cn[nH]n1', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[11*]S[11*]', '[14*]c1cn[nH]n1', ['11', '14']]] |
CN1CC2(CCN(C(=O)Cc3ccccn3)CC2)OCC1=O | {
"ESOL (logS)": -3.2354013999999998,
"LogP": 0.4738999999999993,
"Molecular Weight": 303.3620000000001,
"QED": 0.7968034988898887
} | C16H21N3O3 | ['[5*]N1CCC2(CC1)CN(C)C(=O)CO2', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1)CN(C)C(=O)CO2', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cccs1)=C/CC[C@@]1(C)O[C@@H]21 | {
"ESOL (logS)": -6.291817600000002,
"LogP": 3.6606000000000023,
"Molecular Weight": 374.45800000000014,
"QED": 0.3496032983596819
} | C20H22O5S | ['[4*]C/C1=C\\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C/C1=C\\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
C/C=C\C1OC1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O | {
"ESOL (logS)": -10.621411600000002,
"LogP": 4.444620000000004,
"Molecular Weight": 730.8550000000001,
"QED": 0.1892269059349079
} | C41H50N2O10 | ['[7*]=CC', '[7*]=CC1OC1([13*])C', '[14*]c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([16*])cc([16*])c1C3=O', '[13*][C@H]1C[C@]([15*])(C)[C@H](O)[C@H](C)O1', '[5*]N(C)C', '[13*][C@@H]1C[C@H]([15*])[C@@H](O)[C@@H](C)O1', '[5*]N(C)C'] | [['[13*][C@H]1C[C@]([15*])(C)[C@H](O)[C@H](C)O1', '[5*]N(C)C', ['4', '5']], ['[5*]N(C)C', '[13*][C@@H]1C[C@H]([15*])[C@@H](O)[C@@H](C)O1', ['5', '15']], ['[7*]=CC', '[7*]=CC1OC1([13*])C', ['7', '7']], ['[7*]=CC1OC1([13*])C', '[14*]c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)c([16*])cc([16*])c1C3=O', ['13', '14']], ['[13*][C@H]1... |
OC(Cn1c2ccccc2c2ccccc21)C[n+]1cccc2ccccc21 | {
"ESOL (logS)": -7.500028000000002,
"LogP": 4.296300000000003,
"Molecular Weight": 353.44500000000005,
"QED": 0.4797424686963931
} | C24H21N2O+ | ['[8*]CC(O)C[n+]1cccc2ccccc21', '[9*]n1c2ccccc2c2ccccc21'] | [['[8*]CC(O)C[n+]1cccc2ccccc21', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']]] |
C=CCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC | {
"ESOL (logS)": -2.3511116000000003,
"LogP": -1.9701999999999995,
"Molecular Weight": 234.248,
"QED": 0.42110464103723555
} | C10H18O6 | ['[4*]CC=C', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O', ['3', '15']], ['[3*]OC', '[15*][C@H]1[C@H]([15*])[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O', ['3', '15']]] |
NC(=O)c1ccc(NC(=O)c2ncccc2O)cc1 | {
"ESOL (logS)": -3.9101358,
"LogP": 1.1383999999999999,
"Molecular Weight": 257.24899999999997,
"QED": 0.7661049198903294
} | C13H11N3O3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1O', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCCn1c(=O)c(C(=O)NC2CCCCC2)cc2cccnc21 | {
"ESOL (logS)": -7.293286600000002,
"LogP": 3.259100000000002,
"Molecular Weight": 327.428,
"QED": 0.9165514061892708
} | C19H25N3O2 | ['[8*]CCCC', '[9*]n1c(=O)c([16*])cc2cccnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cccnc21', ['6', '16']], ['[8*]CCCC', '[9*]n1c(=O)c([16*])cc2cccnc21', ['8', '9']]] |
COc1cccc(C2CCCN2Cc2cc(=O)n(C)c(=O)n2C)c1 | {
"ESOL (logS)": -5.346991,
"LogP": 1.4296999999999997,
"Molecular Weight": 329.40000000000003,
"QED": 0.8514294581529361
} | C18H23N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2 | {
"ESOL (logS)": -11.556757600000005,
"LogP": 5.5887000000000056,
"Molecular Weight": 441.59300000000013,
"QED": 0.3681500550631158
} | C25H31NO4S | ['[15*][C@@H]1[C@@H]([15*])C[C@H]2C[C@@H]1C2(C)C', '[7*]=CC[8*]', '[7*]=CCCCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2ccc(O)cc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1[C@@H]([15*])C[C@H]2C[C@@H]1C2(C)C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1csc2ccc(O)cc12', ['6', '16']], ['[7*]=CC[8*]', '[7*]=CCCCC(=O)O', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@@H]1[C@@H]([15*])C[C@H]2C[C@@H]1C2(C)C', ['8', '15']]] |
C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)CCOC)c1 | {
"ESOL (logS)": -8.1496994,
"LogP": 2.2437000000000005,
"Molecular Weight": 319.3820000000001,
"QED": 0.7344788611083791
} | C16H17NO4S | ['[16*]c1cccc(C#C)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]CCS([12*])(=O)=O', '[3*]OC'] | [['[3*]OC', '[4*]CCS([12*])(=O)=O', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCn1c(Cn2cncn2)nnc1C1CCN(c2nc(N)cc[nH+]2)CC1 | {
"ESOL (logS)": -5.154919000000001,
"LogP": 0.11310000000000114,
"Molecular Weight": 355.4300000000001,
"QED": 0.6900423986331877
} | C16H23N10+ | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[9*]n1cncn1', '[5*]N1CCC([15*])CC1', '[14*]c1nc(N)cc[nH+]1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nc(N)cc[nH+]1', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1cccc(C(=O)NNC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)c1 | {
"ESOL (logS)": -7.7818832,
"LogP": 3.481720000000001,
"Molecular Weight": 394.25800000000004,
"QED": 0.678947056321089
} | C18H17Cl2N3O3 | ['[16*]c1cccc(C)c1', '[1*]C(=O)CCC(=O)NNC([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)CCC(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C(=O)CCC(=O)NNC([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
O=C(Nc1ccc(F)c(F)c1)c1csc(Nc2ccccn2)n1 | {
"ESOL (logS)": -6.800163000000001,
"LogP": 3.8122000000000016,
"Molecular Weight": 332.33500000000004,
"QED": 0.7622386917106149
} | C15H10F2N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
CN(C(=O)c1ccco1)c1nc2ccccc2s1 | {
"ESOL (logS)": -4.6519894000000015,
"LogP": 3.1659000000000015,
"Molecular Weight": 258.30199999999996,
"QED": 0.708929107168236
} | C13H10N2O2S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(=O)c1cc(CCC(=O)Nc2cccc(C)c2C)oc1C | {
"ESOL (logS)": -7.638712800000002,
"LogP": 3.978760000000003,
"Molecular Weight": 299.37000000000006,
"QED": 0.8495137008216666
} | C18H21NO3 | ['[6*]C(C)=O', '[14*]c1cc([16*])c(C)o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[6*]C(C)=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']]] |
O=C(NC1CCOCC1)c1ccc(OCc2conc2-c2ccc(Cl)cc2)nc1 | {
"ESOL (logS)": -8.826952200000001,
"LogP": 3.8778000000000024,
"Molecular Weight": 413.86100000000005,
"QED": 0.659564488677138
} | C21H20ClN3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCOCC1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nocc1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nocc1[16*]', ['8', '16']], ['[14*]c1nocc1[16*]', '[16*]c1ccc... |
C[C@H](NC(=O)C1=COCCO1)c1cc(F)c(Cl)cc1Cl | {
"ESOL (logS)": -5.7955884000000015,
"LogP": 3.1979000000000015,
"Molecular Weight": 320.14700000000005,
"QED": 0.8702386046450141
} | C13H12Cl2FNO3 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C1=COCCO1', '[16*]c1cc(F)c(Cl)cc1Cl'] | [['[1*]C(=O)C1=COCCO1', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cc(F)c(Cl)cc1Cl', ['8', '16']]] |
CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNS(C)(=O)=O | {
"ESOL (logS)": -12.854659400000001,
"LogP": -0.27479999999999793,
"Molecular Weight": 647.7070000000001,
"QED": 0.12446139821507747
} | C29H37N5O10S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[6*]C(=O)O', '[4*]C[C@@H](O)[C@H]([8*])O', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[4*]C[C@@H](O)[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[... |
O=C1CC(c2ccccc2)Cc2nc(NC3CC3)ncc21 | {
"ESOL (logS)": -5.328994600000001,
"LogP": 2.9636000000000013,
"Molecular Weight": 279.34299999999996,
"QED": 0.9381528305569855
} | C17H17N3O | ['[14*]c1ncc2c(n1)CC([15*])CC2=O', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1ncc2c(n1)CC([15*])CC2=O', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1ncc2c(n1)CC([15*])CC2=O', '[16*]c1ccccc1', ['15', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCC(c2ccco2)N(C)C)cc1 | {
"ESOL (logS)": -9.359600400000001,
"LogP": 1.3239000000000005,
"Molecular Weight": 422.5070000000001,
"QED": 0.5605562220081317
} | C19H26N4O5S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=... |
Cc1occc1C(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1 | {
"ESOL (logS)": -5.856584000000001,
"LogP": 3.127320000000001,
"Molecular Weight": 347.8020000000001,
"QED": 0.9251062027841155
} | C17H18ClN3O3 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
ON=C1C2C(c3ccc(OCc4ccccc4)cc3)NC(c3ccc(OCc4ccccc4)cc3)C1C(c1ccc(OCc3ccccc3)cc1)NC2c1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -24.33340979999999,
"LogP": 12.536599999999982,
"Molecular Weight": 884.089,
"QED": 0.065722609061052
} | C59H53N3O5 | ['[13*]C1NC([13*])C2C(=NO)C1C([13*])NC2[13*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[... |
Cc1c(Cl)cccc1-n1nc(C(N)=O)c2c1CCNC2 | {
"ESOL (logS)": -3.7212684,
"LogP": 1.5787199999999997,
"Molecular Weight": 290.754,
"QED": 0.881808726117104
} | C14H15ClN4O | ['[16*]c1cccc(Cl)c1C', '[9*]n1nc([14*])c2c1CCNC2', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[9*]n1nc([14*])c2c1CCNC2', ['6', '14']], ['[9*]n1nc([14*])c2c1CCNC2', '[16*]c1cccc(Cl)c1C', ['9', '16']]] |
CCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C | {
"ESOL (logS)": -25.364430999999996,
"LogP": 9.9129,
"Molecular Weight": 698.9200000000001,
"QED": 0.05942548738067273
} | C43H55FN2O5 | ['[4*]CCCCCCCCCC', '[3*]O[3*]', '[1*]C(=O)C[C@H](O)C[C@H](O)CC[8*]', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[1*]C(=O)C[C@H](O)C[C@H](O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCCCC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', ['6', '16']], ['[1*]C(=O)C[C@H](O)C[C@H](O)CC[8*]', '[9*]n1c([... |
O=C(O)c1c2c(nc3ccc(F)cc13)-c1cc(-c3ccccc3)ccc1CC2 | {
"ESOL (logS)": -6.8802100000000035,
"LogP": 5.504700000000004,
"Molecular Weight": 369.3950000000001,
"QED": 0.5071727465274907
} | C24H16FNO2 | ['[6*]C(=O)O', '[16*]c1ccc2c(c1)-c1nc3ccc(F)cc3c([16*])c1CC2', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[16*]c1ccc2c(c1)-c1nc3ccc(F)cc3c([16*])c1CC2', ['6', '16']], ['[16*]c1ccc2c(c1)-c1nc3ccc(F)cc3c([16*])c1CC2', '[16*]c1ccccc1', ['16', '16']]] |
Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCCc2ccccc2)n(C)c1=O | {
"ESOL (logS)": -6.782550799999999,
"LogP": 0.8986999999999998,
"Molecular Weight": 397.4790000000001,
"QED": 0.6178927970672458
} | C21H27N5O3 | ['[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[4*]C[8*]', '[5*]N1CCOCC1', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CCC[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '14']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)Oc1ccc(C(=O)NCC(O)c2c(F)cccc2F)cn1 | {
"ESOL (logS)": -7.613847600000001,
"LogP": 2.610400000000001,
"Molecular Weight": 336.338,
"QED": 0.8505622255571393
} | C17H18F2N2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cn1nccc1C(=O)N1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)CC1 | {
"ESOL (logS)": -11.990976800000004,
"LogP": 5.954200000000006,
"Molecular Weight": 615.134,
"QED": 0.265388070364825
} | C33H35ClN6O4 | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[16... |
Nc1ccccc1NS(=O)(=O)CCc1ccccc1 | {
"ESOL (logS)": -6.3429542,
"LogP": 2.2532000000000005,
"Molecular Weight": 276.361,
"QED": 0.8226959327262564
} | C14H16N2O2S | ['[16*]c1ccccc1N', '[5*]N[5*]', '[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3ccccc3C)ccc21 | {
"ESOL (logS)": -10.820125200000003,
"LogP": 3.822420000000002,
"Molecular Weight": 491.61300000000017,
"QED": 0.5007806575197521
} | C27H29N3O4S | ['[1*]C(=O)CC', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)CC', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1cccc... |
COc1cc(COc2ccc3c4c(c(=O)oc3c2)CCC4)cc(OC)c1OC | {
"ESOL (logS)": -8.703449400000004,
"LogP": 3.8865000000000025,
"Molecular Weight": 382.4120000000002,
"QED": 0.602829290638386
} | C22H22O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c3c(c(=O)oc2c1)CCC3', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c3c(c(=O)oc2c1)CCC3', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1cc([16... |
O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCC[C@@H]1C(=O)OCCF | {
"ESOL (logS)": -8.638168000000004,
"LogP": 4.616400000000003,
"Molecular Weight": 395.78000000000026,
"QED": 0.5845083387706171
} | C17H18ClF4NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[15*][C@H]1CCCC[C@@H]1[15*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCF'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[8*]C(F)(... |
C[C@H]1c2ccccc2N(Cc2cccnc2F)C[C@@H](C)N1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -8.219185200000002,
"LogP": 4.902200000000004,
"Molecular Weight": 418.51600000000013,
"QED": 0.61317835076108
} | C25H27FN4O | ['[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2ccccc21', '[4*]C[8*]', '[16*]c1cccnc1F', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2ccccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16'... |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCCC(=O)O | {
"ESOL (logS)": -21.308109800000008,
"LogP": 6.893300000000006,
"Molecular Weight": 417.6340000000003,
"QED": 0.16728485570942903
} | C26H43NO3 | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCCCC=[7*]', '[5*]N[5*]', '[4*]CCCC(=O)O'] | [['[1*]C(=O)CCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCCCC=[7*]', ['7', '7']]] |
N#Cc1cccc(Nc2nc3cnccc3s2)c1 | {
"ESOL (logS)": -4.571417800000001,
"LogP": 3.306580000000001,
"Molecular Weight": 252.302,
"QED": 0.7596944824772492
} | C13H8N4S | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[14*]c1nc2cnccc2s1'] | [['[5*]N[5*]', '[14*]c1nc2cnccc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
Cc1cc(C)cc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1 | {
"ESOL (logS)": -5.324292600000002,
"LogP": 3.641440000000003,
"Molecular Weight": 318.41700000000003,
"QED": 0.9053929835101531
} | C18H26N2O3 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1cc(C(=O)N2CCN(c3c(C)n[nH]c3C)CC2)no1 | {
"ESOL (logS)": -3.5276786,
"LogP": 1.2853599999999998,
"Molecular Weight": 289.33900000000006,
"QED": 0.9008771435180427
} | C14H19N5O2 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O | {
"ESOL (logS)": -14.586578000000003,
"LogP": 0.35804000000000574,
"Molecular Weight": 602.744,
"QED": 0.06206049482862133
} | C31H42N10O3 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C(N)=O', '[5*]NC(=N)N'] | [['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(N)=O', '[5*]NC... |
COc1cccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3c4ccccc4C[C@@H]3C)CC2=O)c1 | {
"ESOL (logS)": -8.686361400000001,
"LogP": 1.9452999999999996,
"Molecular Weight": 457.55200000000025,
"QED": 0.6856582993945145
} | C23H27N3O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[10*]N1C[C@H]([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1c2ccccc2C[C@@H]1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1c2ccccc2C[C@@H]1C', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', ['6', '15']], ['[10*]N1C[C@H]([15*])CC1=O', '[16*]c1cccc([16*]... |
COc1ccc2cc3[n+](cc2c1OC(=O)c1ccco1)CCc1cc2c(cc1-3)OCO2.[Cl-] | {
"ESOL (logS)": -5.035001400000002,
"LogP": 0.9039000000000004,
"Molecular Weight": 451.8620000000003,
"QED": 0.2618088219012115
} | C24H18ClNO6 | ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[Cl-]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1ccc(C)c(-n2ccnc2SCC(=O)NCC(=O)NC2CC2)c1 | {
"ESOL (logS)": -8.025400600000001,
"LogP": 1.9760399999999998,
"Molecular Weight": 358.46700000000016,
"QED": 0.742258844100873
} | C18H22N4O2S | ['[16*]c1cc(C)ccc1C', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[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']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1ccnc1[14*]', '[16*]c1cc(C)ccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['... |
N#Cc1cccnc1N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -4.756383800000002,
"LogP": 2.9332800000000017,
"Molecular Weight": 298.77700000000004,
"QED": 0.854826841324603
} | C16H15ClN4 | ['[14*]c1ncccc1C#N', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1cc(NC(=O)c2c(F)cccc2F)ccc1N1CCCC1=O | {
"ESOL (logS)": -6.211032400000002,
"LogP": 3.6523200000000022,
"Molecular Weight": 330.3340000000002,
"QED": 0.9337056791184944
} | C18H16F2N2O2 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c(C)c1', ['10', '16']]] |
COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCOCC2)CC1=O | {
"ESOL (logS)": -7.990322200000004,
"LogP": 3.0776000000000012,
"Molecular Weight": 468.94100000000043,
"QED": 0.5748246488588428
} | C24H25ClN4O4 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[10*]N1C[C@@H]([15*])CC1=O', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccc(Cl)cc1[16*]', ['10', '16']], ['[9*]n1c([14*])nc2ccccc21', '[10*]N1C[C@@H]([15*])CC1=O', ['14', '15']]] |
O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -11.117868400000003,
"LogP": 5.295200000000005,
"Molecular Weight": 477.4020000000001,
"QED": 0.5026137543842804
} | C26H25BrN2O2 | ['[1*]C(=O)C[8*]', '[10*]N1C[C@H]([15*])[C@@H]([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1C[C@H]([15*])[C@@H]([15*])C1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[10*]N1C[C@H]([15*])[C@@H]([15*])C1=O', ['8', '15']], ['[8*]C[8*]', '[10*]N1C[C@H]([15*])[C@@H]([15*])C1=O', ['8', '15']], ['[8*]C[8*]',... |
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN(O)C=O)NC(=O)[C@@H]2CCCCN2C1=O | {
"ESOL (logS)": -11.535888200000002,
"LogP": 1.1508000000000027,
"Molecular Weight": 573.6910000000001,
"QED": 0.13385404017687447
} | C29H43N5O7 | ['[8*][C@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]CCCCN(O)C=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*]CCCCN(O)C=O', '[13*][C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)... |
CSc1ccc(C(=O)OCCc2scnc2C)cn1 | {
"ESOL (logS)": -6.839075800000001,
"LogP": 2.9679200000000012,
"Molecular Weight": 294.40099999999995,
"QED": 0.6265987283733203
} | C13H14N2O2S2 | ['[11*]SC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1scnc1C', ['8', '14']], ['[11*]SC', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
CCOc1cc(F)ccc1NCC(=O)Nc1ccnn1C1CCCC1 | {
"ESOL (logS)": -8.965275200000002,
"LogP": 3.5866000000000025,
"Molecular Weight": 346.4060000000002,
"QED": 0.8038994939597056
} | C18H23FN4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[9*]n1nccc1[14*]', '[15*]C1CCCC1', [... |
COc1ccc(SCC(=O)Nc2ccc(CC#N)cc2)cc1 | {
"ESOL (logS)": -8.0868532,
"LogP": 3.4920800000000014,
"Molecular Weight": 312.394,
"QED": 0.8293922482039053
} | C17H16N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1cccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c12 | {
"ESOL (logS)": -5.8445246000000015,
"LogP": 4.510820000000003,
"Molecular Weight": 303.34000000000003,
"QED": 0.5451443904209934
} | C19H14FN3 | ['[14*]c1nn2cccc(C)c2c1[16*]', '[16*]c1ccc(F)cc1', '[16*]c1ccncc1'] | [['[14*]c1nn2cccc(C)c2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nn2cccc(C)c2c1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
Cc1nc(CNc2ccccc2OC(F)(F)F)cs1 | {
"ESOL (logS)": -6.753621400000001,
"LogP": 3.962220000000002,
"Molecular Weight": 288.2939999999999,
"QED": 0.9242374390709478
} | C12H11F3N2OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1ccn2c(=NC(=O)c3ccc(C#N)cc3)[nH]nc2c1 | {
"ESOL (logS)": -2.9668474000000007,
"LogP": 1.5836,
"Molecular Weight": 277.28700000000003,
"QED": 0.7323136911430368
} | C15H11N5O | ['[6*]C(=O)N=c1[nH]nc2cc(C)ccn12', '[16*]c1ccc(C#N)cc1'] | [['[6*]C(=O)N=c1[nH]nc2cc(C)ccn12', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
COc1cccc(C(=O)Nc2cc(F)ccc2F)c1F | {
"ESOL (logS)": -5.725468600000001,
"LogP": 3.3648000000000016,
"Molecular Weight": 281.23299999999995,
"QED": 0.936397083820582
} | C14H10F3NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
C[C@H](NC(=O)C(=O)NCc1cccc(F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F | {
"ESOL (logS)": -11.401263400000001,
"LogP": 1.1105999999999994,
"Molecular Weight": 545.4170000000003,
"QED": 0.18769255037801236
} | C23H20F5N3O7 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ... |
Cc1cc(F)ccc1CCNC(=O)Nc1nnc(C(F)(F)F)s1 | {
"ESOL (logS)": -6.6858456,
"LogP": 3.368620000000001,
"Molecular Weight": 348.325,
"QED": 0.8327839866144973
} | C13H12F4N4OS | ['[16*]c1ccc(F)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']]] |
COc1cccc(C(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)n1 | {
"ESOL (logS)": -5.737643400000001,
"LogP": 0.7765999999999997,
"Molecular Weight": 339.4170000000002,
"QED": 0.8561437676719992
} | C15H21N3O4S | ['[3*]OC', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N1CC(S([12*])(=O)=O)C1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC(S([12*])(=O)=O)C1', ['1', '5']], ['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[5*]N1CC(S([12*])(=O)=O)C1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
Cc1cc(OCC(=O)c2ccc(Br)cc2)ccc1N1C(=O)CCC1=O | {
"ESOL (logS)": -8.083663400000002,
"LogP": 3.672620000000003,
"Molecular Weight": 402.2440000000002,
"QED": 0.5656942384802494
} | C19H16BrNO4 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', '[10*]N1C(=O)CCC1=O'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[10*]N1C(=O)CCC1=O', '[16*]c1ccc([16*])c(C)c1', ['10', '16']]] |
Cc1ccc(CCc2nc3cccnc3n2C(C)C)cc1N | {
"ESOL (logS)": -6.618745000000001,
"LogP": 3.6880200000000016,
"Molecular Weight": 294.4020000000001,
"QED": 0.7466007992396148
} | C18H22N4 | ['[16*]c1ccc(C)c(N)c1', '[8*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', '[8*]C(C)C'] | [['[8*]C(C)C', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc(C)c(N)c1', ['8', '16']]] |
CCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C | {
"ESOL (logS)": -6.079959800000003,
"LogP": 3.9166000000000034,
"Molecular Weight": 282.339,
"QED": 0.7892039630397736
} | C18H18O3 | ['[8*]CCCC', '[16*]c1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C'] | [['[8*]CCCC', '[16*]c1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C', ['8', '16']]] |
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C(C)(C)O)no1 | {
"ESOL (logS)": -6.1719100000000005,
"LogP": 3.0032200000000002,
"Molecular Weight": 464.49700000000024,
"QED": 0.5115592391560514
} | C25H25FN4O4 | ['[14*]c1cc(C)on1', '[8*][C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc([14*])c1[14*]', '[6*]C(N)=O', '[8*]C(C)(C)O'] | [['[6*]C(N)=O', '[8*][C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc([14*])c1[14*]', ['6', '14']], ['[8*][C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc([14*])c1[14*]', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]C(C)(C)O', '[8*][C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc([14*])c1[14*]', ['8', '14']]] |
C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.779143200000002,
"LogP": 4.000300000000003,
"Molecular Weight": 418.54100000000017,
"QED": 0.6020614406092892
} | C25H30N4O2 | ['[8*][C@H](C)O', '[15*][C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[15*][C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', ['5', '15']], ['[8*][C@H](C)O', '[15*][C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', ['8', '15']]] |
COc1ccc2c(c1)OCCCCCN(S(C)(=O)=O)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O | {
"ESOL (logS)": -11.296607200000002,
"LogP": 1.9700000000000017,
"Molecular Weight": 711.8560000000001,
"QED": 0.390070928245607
} | C32H45N3O11S2 | ['[3*]OC', '[5*]N1CCCCCOc2cc([16*])ccc2S(=O)(=O)N([5*])CC1', '[12*]S(C)(=O)=O', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@H]1CO[C@H]2OCC[C@H]21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CO[C@H]2OCC[C@H]21', ['3', '15']], ['[3*]OC', '[5*]N1CCCCCOc2cc([16*])ccc2S(=O)(=O)N([5*])CC1', ['3', '16']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CCCCCOc2cc([16*])ccc2S(=O)(=O)N([5*])CC1', ['4', '5'... |
CCCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCCC.Cl.Cl | {
"ESOL (logS)": -18.992607200000002,
"LogP": 3.1583000000000006,
"Molecular Weight": 487.5610000000002,
"QED": 0.14844747817368323
} | C21H48Cl2N6O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCCCCCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC', 'Cl', 'Cl'] | [['[1*]C([1*])=O', '[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([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCC[4*]', '... |
CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(C)oc1C | {
"ESOL (logS)": -7.221997200000002,
"LogP": 3.1695400000000014,
"Molecular Weight": 314.38500000000005,
"QED": 0.9217572684033971
} | C18H22N2O3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCCO | {
"ESOL (logS)": -4.822818600000001,
"LogP": 0.10199999999999998,
"Molecular Weight": 281.70300000000003,
"QED": 0.8108620408617317
} | C11H12ClN5O2 | ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 | {
"ESOL (logS)": -7.608007800000005,
"LogP": 4.685300000000003,
"Molecular Weight": 482.62400000000054,
"QED": 0.5887264915092505
} | C31H34N2O3 | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2c2c(c4cccc6c4n2CCCC6)C[C@@]3(O)[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2c2c(c4cccc6c4n2CCCC6)C[C@@]3(O)[C@H]1C5', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2c2c(c4cccc6c4n2CCCC6)C[C@@]3(O)[C@H]1C5', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
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