smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 | {
"ESOL (logS)": -13.653641000000004,
"LogP": 4.538920000000004,
"Molecular Weight": 549.6970000000002,
"QED": 0.21538982989859434
} | C29H35N5O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(N)cc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(C)nc2cnccc21'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C[8*]', '[9*]n1c(C)nc2cnccc21', ['8', '9'... |
CCCN(Cc1ccccc1)C(=O)C1CCCN(C(N)=O)C1 | {
"ESOL (logS)": -6.619134200000001,
"LogP": 2.2159000000000004,
"Molecular Weight": 303.40600000000006,
"QED": 0.9060078067512812
} | C17H25N3O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)NCCNCc1ccc2oc(-c3cccc(-c4ccccc4)c3C)cc(=O)c2c1 | {
"ESOL (logS)": -10.204904800000003,
"LogP": 4.661120000000004,
"Molecular Weight": 426.5160000000002,
"QED": 0.42176067023791364
} | C27H26N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1cccc([16*])c1C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['8', '16']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1cccc([16*])c1C', ['14', '16']], ['[16*]c1cccc([16*]... |
Cl.NC(=O)OC[C@H](N)Cc1ccccc1 | {
"ESOL (logS)": -4.576613999999999,
"LogP": 1.0734999999999997,
"Molecular Weight": 230.695,
"QED": 0.8124096513536654
} | C10H15ClN2O2 | ['Cl', '[1*]C(N)=O', '[3*]O[3*]', '[4*]C[C@H](N)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@H](N)C[8*]', ['3', '4']], ['[4*]C[C@H](N)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2c(F)cccc2Cl)cc1 | {
"ESOL (logS)": -8.389823200000002,
"LogP": 5.363120000000003,
"Molecular Weight": 409.84800000000007,
"QED": 0.4931065979908076
} | C22H17ClFN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(C)ccn2c1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2cc(C)ccn2c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', ['6', '16']], ['[14*]c1nc2cc(C)ccn2c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1Nc2ccc(Cl)cc2C12Nc1ccccc1S2 | {
"ESOL (logS)": -3.6078068000000005,
"LogP": 3.662700000000001,
"Molecular Weight": 288.759,
"QED": 0.7771382143108146
} | C14H9ClN2OS | ['O=C1Nc2ccc(Cl)cc2C12Nc1ccccc1S2'] | [] |
CN(C)C(C(=O)NCC(F)(F)F)c1cccc(F)c1 | {
"ESOL (logS)": -5.6544908,
"LogP": 2.1068999999999996,
"Molecular Weight": 278.24899999999997,
"QED": 0.855498835385451
} | C12H14F4N2O | ['[5*]N(C)C', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]CC(F)(F)F', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(C1CCCc2ccccc21)N1CCCC(n2cncn2)C1 | {
"ESOL (logS)": -4.594357200000001,
"LogP": 2.561700000000001,
"Molecular Weight": 310.401,
"QED": 0.8563834282333586
} | C18H22N4O | ['[1*]C(=O)C1CCCc2ccccc21', '[5*]N1CCCC([15*])C1', '[9*]n1cncn1'] | [['[1*]C(=O)C1CCCc2ccccc21', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[9*]n1cncn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
O=C(NCC(O)c1ccccc1C(F)(F)F)c1ccccc1 | {
"ESOL (logS)": -6.449923400000001,
"LogP": 3.168800000000002,
"Molecular Weight": 309.287,
"QED": 0.911180262315917
} | C16H14F3NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(CSc1ncccn1)OCc1cc(-c2cccs2)on1 | {
"ESOL (logS)": -7.7270608,
"LogP": 3.0286000000000017,
"Molecular Weight": 333.394,
"QED": 0.3895906650703696
} | C14H11N3O3S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1', ['14', '14']]] |
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(Cc3ccccc3O)c(O)c21 | {
"ESOL (logS)": -6.143925000000002,
"LogP": 3.8063000000000033,
"Molecular Weight": 378.3800000000001,
"QED": 0.5521359960445685
} | C22H18O6 | ['[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1ccccc1O'] | [['[8*]C[8*]', '[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1O', ['8', '16']], ['[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', '[16*]c1ccc(O)cc1', ['13', '16']]] |
CSCCC1NC(=O)N(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1=O | {
"ESOL (logS)": -8.483446,
"LogP": 3.258800000000001,
"Molecular Weight": 410.7100000000001,
"QED": 0.7056457131585919
} | C14H14Cl3N3O3S | ['[11*]SC', '[4*]CC[8*]', '[10*]N1C(=O)NC([13*])C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '10']], ['[4*]CC[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '13']]] |
COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1 | {
"ESOL (logS)": -7.713429800000003,
"LogP": 4.139000000000002,
"Molecular Weight": 446.42900000000014,
"QED": 0.6061404579934813
} | C22H21F3N4O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])ccc12', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ncnc2cc([16*])ccc12', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[14*]c1ncnc2cc([16*])ccc12', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCCCn1nnc2c1C(=O)c1cnncc1C2=O | {
"ESOL (logS)": -3.5984365999999994,
"LogP": 0.6436,
"Molecular Weight": 257.253,
"QED": 0.6835970619132407
} | C12H11N5O2 | ['[8*]CCCC', '[9*]n1nnc2c1C(=O)c1cnncc1C2=O'] | [['[8*]CCCC', '[9*]n1nnc2c1C(=O)c1cnncc1C2=O', ['8', '9']]] |
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2 | {
"ESOL (logS)": -7.296909000000004,
"LogP": 5.368620000000004,
"Molecular Weight": 320.43200000000013,
"QED": 0.8253391288456152
} | C22H24O2 | ['[16*]c1ccc(C(=C)c2cc3c(cc2C)C(C)(C)CCC3)cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(C(=C)c2cc3c(cc2C)C(C)(C)CCC3)cc1', ['6', '16']]] |
COc1ccccc1-c1noc(CSc2nnnn2C)n1 | {
"ESOL (logS)": -5.816306999999999,
"LogP": 1.5609999999999995,
"Molecular Weight": 304.335,
"QED": 0.6557218521784007
} | C12H12N6O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1 | {
"ESOL (logS)": -9.225627600000001,
"LogP": 1.9101,
"Molecular Weight": 471.33300000000014,
"QED": 0.49980351968406206
} | C17H19BrN4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)cnc1N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)cnc1N', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*]... |
COC(=O)c1ccoc1Cn1nc(-c2ccc(F)cc2)oc1=O | {
"ESOL (logS)": -5.615501,
"LogP": 2.0702999999999996,
"Molecular Weight": 318.26000000000005,
"QED": 0.6843679013275568
} | C15H11FN2O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[8*]C[8*]', '[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1occc1[16*]', ['8', '14']], ['[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCOCc1nc2c(c(N3CC=CC3)n1)CCN(C1CCOCC1)CC2 | {
"ESOL (logS)": -6.607020200000002,
"LogP": 1.9688999999999997,
"Molecular Weight": 358.4860000000002,
"QED": 0.7503502346949656
} | C20H30N4O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[5*]N1CC=CC1', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CC=CC1', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[15*]C1CCOCC1', ['5', '15']], ['[4*]C[8*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['8', '14']]] |
CC(=O)N1CCN(CCOc2ccc(C)cc2)CC1 | {
"ESOL (logS)": -5.1974782,
"LogP": 1.5379199999999995,
"Molecular Weight": 262.35300000000007,
"QED": 0.8248831047577679
} | C15H22N2O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
Br.C[C@@]12CCCCCC(Cc3ccc(O)cc31)[C@@H]2N | {
"ESOL (logS)": -3.924568600000001,
"LogP": 3.6915000000000022,
"Molecular Weight": 326.27799999999996,
"QED": 0.7636750018324572
} | C16H24BrNO | ['Br', 'C[C@@]12CCCCCC(Cc3ccc(O)cc31)[C@@H]2N'] | [] |
Cn1cnc(CNS(=O)(=O)c2ccc(Cl)cc2C#N)n1 | {
"ESOL (logS)": -4.7866432,
"LogP": 0.8186799999999996,
"Molecular Weight": 311.754,
"QED": 0.9004864181615541
} | C11H10ClN5O2S | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1C#N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1C#N', ['5', '12']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
COc1ccc(C(=O)Nc2ccc(Oc3cnccn3)cc2)cc1 | {
"ESOL (logS)": -7.360057200000001,
"LogP": 3.5298000000000016,
"Molecular Weight": 321.336,
"QED": 0.7779754081833363
} | C18H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(NC(=O)CNC(=O)c2ccsc2)ccc1-n1cnnn1 | {
"ESOL (logS)": -5.951234400000001,
"LogP": 1.4007199999999995,
"Molecular Weight": 342.38400000000007,
"QED": 0.7296373866270318
} | C15H14N6O2S | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']]] |
CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)CC(C)(C)O | {
"ESOL (logS)": -4.5430136,
"LogP": -0.12769999999999876,
"Molecular Weight": 217.33299999999997,
"QED": 0.6734990637318935
} | C11H25N2O2+ | ['[1*]C(=O)[C@H]([NH3+])[C@@H](C)CC', '[5*]N([5*])C', '[4*]CC(C)(C)O'] | [['[1*]C(=O)[C@H]([NH3+])[C@@H](C)CC', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])C', ['4', '5']]] |
Cc1cc(NC(=O)c2ccc(SCc3cccnc3)cc2)no1 | {
"ESOL (logS)": -7.632687200000001,
"LogP": 3.922620000000002,
"Molecular Weight": 325.39300000000003,
"QED": 0.7200643199931394
} | C17H15N3O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1 | {
"ESOL (logS)": -7.405946600000002,
"LogP": 3.9262000000000024,
"Molecular Weight": 407.81300000000016,
"QED": 0.5060852036105532
} | C21H14ClN3O4 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[7*]=Cc1cccn1[9*]', '[7*]=C1NC(=O)N([10*])C1=O', '[16*]c1cccc(Cl)c1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=Cc1cccn1[9*]', '[7*]=C1NC(=O)N([10*])C1=O', ['7', '7']], ['[7*]=Cc1cccn1[9*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[7*]=C1NC(=O)N([10*])C1=O', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
Cc1ccccc1C1(C(=O)Nc2ccn(-c3ccncc3)n2)CC1 | {
"ESOL (logS)": -6.488948600000001,
"LogP": 3.2460200000000015,
"Molecular Weight": 318.3800000000001,
"QED": 0.803102497401811
} | C19H18N4O | ['[16*]c1ccccc1C', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[9*]n1ccc([14*])n1', '[16*]c1ccncc1', ['9', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1C', ['15', '16']]] |
COC(=O)C1CCCCCC1NC(=O)c1cn[nH]c1C | {
"ESOL (logS)": -4.3848946,
"LogP": 1.5698199999999998,
"Molecular Weight": 279.34000000000003,
"QED": 0.6494970498157087
} | C14H21N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn[nH]c1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1C', ['6', '16']]] |
COC(=O)c1[nH]c(C)cc1NS(=O)(=O)c1cccc(F)c1 | {
"ESOL (logS)": -5.631657,
"LogP": 2.04962,
"Molecular Weight": 312.322,
"QED": 0.8457460793773568
} | C13H13FN2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c(C)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1[nH]c(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)cc1[16*]', ['6', '14']]] |
CCCCCCCCSCc1cc(C(=O)OC)c(N)s1 | {
"ESOL (logS)": -11.767802800000002,
"LogP": 4.710600000000004,
"Molecular Weight": 315.504,
"QED": 0.5015954015260399
} | C15H25NO2S2 | ['[4*]CCCCCCCC', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc([16*])c(N)s1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CCCCCCCC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(N)s1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(N)s1', ['8', '14']]] |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)CCN)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -11.996283400000006,
"LogP": -0.39469999999998956,
"Molecular Weight": 738.8620000000002,
"QED": 0.1422132377004033
} | C37H51FN8O7 | ['[8*]CC(C)C', '[13*][C@@H]1CC(=O)NCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[1*]C(=O)CCN', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CC(=O)NCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(N)=O', '[13*][C@@H]1CC(=O)NCCCC[C@H]([15*]... |
Cc1ccc2nc(C(=O)n3nc(-c4cccs4)c(C)c3N)[nH]c2c1 | {
"ESOL (logS)": -5.0104568,
"LogP": 3.37544,
"Molecular Weight": 337.4080000000001,
"QED": 0.5866348096264955
} | C17H15N5OS | ['[14*]c1nc2ccc(C)cc2[nH]1', '[6*]C(=O)n1nc([14*])c(C)c1N', '[14*]c1cccs1'] | [['[6*]C(=O)n1nc([14*])c(C)c1N', '[14*]c1nc2ccc(C)cc2[nH]1', ['6', '14']], ['[6*]C(=O)n1nc([14*])c(C)c1N', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(C)n2ncc(CN(C)Cc3nc(-c4ccncc4)no3)c2n1 | {
"ESOL (logS)": -6.704845800000001,
"LogP": 2.42314,
"Molecular Weight": 349.398,
"QED": 0.5467891002396045
} | C18H19N7O | ['[16*]c1cnn2c(C)cc(C)nc12', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn2c(C)cc(C)nc12', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(CCNC(=O)c1cnc2snnc2c1)NCc1cccs1 | {
"ESOL (logS)": -6.838018,
"LogP": 1.5840999999999998,
"Molecular Weight": 347.42500000000007,
"QED": 0.7055998407427991
} | C14H13N5O2S2 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2snnc2c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2snnc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=c1oc2ccccc2c2c1SC(C(F)(F)F)C2 | {
"ESOL (logS)": -3.4543544,
"LogP": 3.3721000000000005,
"Molecular Weight": 272.247,
"QED": 0.6886912057851917
} | C12H7F3O2S | ['[13*]C1Cc2c(c(=O)oc3ccccc23)S1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[13*]C1Cc2c(c(=O)oc3ccccc23)S1', ['8', '13']]] |
C=CCNC(=O)CNC(=O)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -6.3252994000000005,
"LogP": 1.8727999999999998,
"Molecular Weight": 312.16700000000003,
"QED": 0.7265604124969143
} | C12H14BrN3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[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']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C[C@H]1CCCN1C(=O)[C@H](NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O)C(C)C | {
"ESOL (logS)": -19.251087000000005,
"LogP": 2.0805000000000087,
"Molecular Weight": 790.0599999999996,
"QED": 0.13052398208445048
} | C41H71N7O8 | ['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](CC(C)C)[C@H](O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[6*]C(N)=O'] | [['[1*]C(=O)[C@@H](CC(C)C)[C@H](O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(C)=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*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([... |
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)nn3)c2)c2cnccc21 | {
"ESOL (logS)": -9.199804800000003,
"LogP": 3.350800000000002,
"Molecular Weight": 429.4840000000002,
"QED": 0.4515439082408155
} | C23H23N7O2 | ['[8*]C(C)C', '[9*]n1cc([16*])c2cnccc21', '[6*]C([6*])=O', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cnccc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cnccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']... |
Cc1[nH]c2ccccc2c1C(=O)N1CCN(CC(C)O)CC1 | {
"ESOL (logS)": -4.616017599999999,
"LogP": 1.61492,
"Molecular Weight": 301.39,
"QED": 0.9054051288428423
} | C17H23N3O2 | ['[16*]c1c(C)[nH]c2ccccc12', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(C)O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']]] |
O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1 | {
"ESOL (logS)": -11.182357600000003,
"LogP": 6.222400000000006,
"Molecular Weight": 653.588,
"QED": 0.30577095315125885
} | C29H27F8NO5S | ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc([16*])cc3CC[C@@H]12', '[8*]C(F)(C(F)(F)F)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc([16*])cc3CC[C@@H]12', ['1', '5']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]C(F)(C(F)(F)F)C(F)(F)F', '[5*]N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc([16*])cc3CC[C@@H]12', ['... |
c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1 | {
"ESOL (logS)": -10.763504800000009,
"LogP": 7.039100000000008,
"Molecular Weight": 513.6890000000005,
"QED": 0.2564756631299632
} | C34H35N5 | ['[16*]c1ccccc1', '[5*]N[5*]', '[8*]C/N=c1/cc2n([9*])c3ccccc3nc-2cc1[16*]', '[16*]c1ccccc1', '[15*][C@@H]1CCCN2CCCC[C@H]12'] | [['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[8*]C/N=c1/cc2n([9*])c3ccccc3nc-2cc1[16*]', ['5', '16']], ['[8*]C/N=c1/cc2n([9*])c3ccccc3nc-2cc1[16*]', '[15*][C@@H]1CCCN2CCCC[C@H]12', ['8', '15']], ['[8*]C/N=c1/cc2n([9*])c3ccccc3nc-2cc1[16*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 | {
"ESOL (logS)": -9.926032200000002,
"LogP": 5.087100000000003,
"Molecular Weight": 436.31600000000003,
"QED": 0.5844979071457233
} | C20H15Cl2NO4S | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)(N)c3ccccc3)c2=O)c1F | {
"ESOL (logS)": -10.447317200000002,
"LogP": 4.333720000000002,
"Molecular Weight": 509.52800000000025,
"QED": 0.4022822081391347
} | C28H26F3N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[8*]CC([8*])(C)N', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]CC([8*])(C)N', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[8*]CC([8*])(C)N', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1cccc([16*])c1F', '[9*]... |
COc1ccc2c(=O)c(OCCCCN3CCN(C)CC3)c(-c3ccc(OC)c(OC)c3)oc2c1 | {
"ESOL (logS)": -12.156063400000004,
"LogP": 3.8922000000000034,
"Molecular Weight": 482.5770000000003,
"QED": 0.40318121093801224
} | C27H34N2O6 | ['[3*]OC', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN(C)CC1... |
CCc1cccc(N2CCC(NC(=O)c3cc[nH]n3)CC2)c1 | {
"ESOL (logS)": -5.813685000000001,
"LogP": 2.3709000000000007,
"Molecular Weight": 298.3900000000001,
"QED": 0.9107392733967699
} | C17H22N4O | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)CC | {
"ESOL (logS)": -7.374695,
"LogP": 1.3053000000000001,
"Molecular Weight": 300.38000000000005,
"QED": 0.8234191024166344
} | C13H20N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC', '[12*]S(=O)(=O)CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Br.N=C(N)SCCN | {
"ESOL (logS)": -2.2589430999999998,
"LogP": 0.14967000000000008,
"Molecular Weight": 200.10499999999996,
"QED": 0.4383095806611638
} | C3H10BrN3S | ['Br', '[11*]SC(=N)N', '[4*]CCN'] | [['[4*]CCN', '[11*]SC(=N)N', ['4', '11']]] |
CSc1cc(C(=O)N2CCOC(C)(C)C2)ccn1 | {
"ESOL (logS)": -4.001804199999999,
"LogP": 2.0545,
"Molecular Weight": 266.36599999999993,
"QED": 0.7684258873052059
} | C13H18N2O2S | ['[11*]SC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[11*]SC', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
CCS(=O)c1ccccc1C(=O)NC(C)Cc1ccccc1F | {
"ESOL (logS)": -8.2371996,
"LogP": 3.3142000000000023,
"Molecular Weight": 333.428,
"QED": 0.8813835674428813
} | C18H20FNO2S | ['[16*]c1ccccc1S(=O)CC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(=O)CC', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC1CC[NH+](Cc2ccccc2CNC(=O)C=C2CCSCC2)CC1 | {
"ESOL (logS)": -7.124995800000001,
"LogP": 2.5709999999999997,
"Molecular Weight": 359.5590000000002,
"QED": 0.7924861293803878
} | C21H31N2OS+ | ['[5*][NH+]1CCC(C)CC1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=C1CCSCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC(C)CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=C1CCSCC1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)c1ccccc1OCCCCCn1c2ccc(OC)cc2c2c(C)ccc(C)c21 | {
"ESOL (logS)": -12.999645000000005,
"LogP": 6.4558400000000065,
"Molecular Weight": 445.55900000000014,
"QED": 0.21922814381550457
} | C28H31NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCCCC[8*]', '[9*]n1c2ccc([16*])cc2c2c(C)ccc(C)c21', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[9*]n1c2ccc([16*])cc2c2c(C)ccc(C)c21', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CCCCC[8*]', '[9*]n1c2ccc([16*])cc2c2c(C)ccc(C)c21', ['8', '... |
CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1 | {
"ESOL (logS)": -13.355990200000003,
"LogP": 3.197540000000002,
"Molecular Weight": 486.70000000000033,
"QED": 0.33279317047382984
} | C23H38N2O5S2 | ['[16*]c1c(C)cc(S(=O)(=O)CCCCCC)cc1C', '[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC'] | [['[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]CCC([6*])=O', '[16*]c1c(C)cc(S(=O)(=O)CCCCCC)cc1C', ['6', '16']]] |
COc1ccc(C(=O)N2CCCC(C)(C(=O)NS(=O)(=O)C3CC3)C2)cc1 | {
"ESOL (logS)": -6.4768062,
"LogP": 1.5458999999999998,
"Molecular Weight": 380.4660000000001,
"QED": 0.8365256943635281
} | C18H24N2O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cccc(OCCCNC(=O)CN2C(C)COCC2C)c1 | {
"ESOL (logS)": -7.9299562,
"LogP": 1.9893199999999998,
"Molecular Weight": 320.43300000000005,
"QED": 0.7807692874295779
} | C18H28N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['4', '5']]] |
CC(=O)N1CCN(c2ccc(N3C[C@H](CN(C(=O)OC4CC4)C(=O)C4CC4)OC3=O)cc2F)CC1 | {
"ESOL (logS)": -8.331709200000002,
"LogP": 2.357,
"Molecular Weight": 488.5160000000004,
"QED": 0.6061399089819098
} | C24H29FN4O6 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C[C@H]([13*])OC1=O', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([1... |
c1ccc(CCN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -12.711945600000005,
"LogP": 6.137400000000007,
"Molecular Weight": 399.57800000000015,
"QED": 0.42857363201709303
} | C28H33NO | ['[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccc... |
COc1cc([C@H](O)[C@@H](CO)Oc2ccc([C@@H](O)[C@H](O)CO)cc2OC)ccc1O | {
"ESOL (logS)": -8.964256800000001,
"LogP": 0.2692999999999997,
"Molecular Weight": 410.41900000000015,
"QED": 0.32443436478361304
} | C20H26O9 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*][C@H](CO)[C@H]([8*])O', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*][C@@H](O)[C@H](O)CO', '[3*]OC'] | [['[3*]O[3*]', '[4*][C@H](CO)[C@H]([8*])O', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*][C@H](CO)[C@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*][C@@H](O)[C@H](O)CO... |
CN(C)CCOc1ccc(-c2cncc(-c3cc4cc(O)ccc4n3CCN(C)C)c2)cc1 | {
"ESOL (logS)": -11.678466800000004,
"LogP": 4.577900000000004,
"Molecular Weight": 444.5790000000002,
"QED": 0.40962287208883474
} | C27H32N4O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cncc([16*])c1', '[9*]n1c([14*])cc2cc(O)ccc21', '[4*]CC[8*]', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c([14*])cc2cc(O)ccc21', ['8', '9']], ['[9*]n1c([14*])cc2cc(O)ccc21', '[16*]c1cncc([16*])c1', ['14', '16']], ['[16*]c1ccc([... |
Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1 | {
"ESOL (logS)": -11.433974600000006,
"LogP": 6.671200000000005,
"Molecular Weight": 550.5030000000005,
"QED": 0.2718650834232939
} | C27H24F6N4O2 | ['[16*]c1ccc(O)cc1', '[14*]c1cc([14*])n2nc([14*])c([16*])c2n1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2nc([14*])c([16*])c2n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2nc([14*])c([16*])c2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])c([16... |
CCc1nnc(CN2C(=O)C(CC(=O)OC)Oc3ccccc32)o1 | {
"ESOL (logS)": -6.0704926,
"LogP": 1.4892999999999992,
"Molecular Weight": 331.32800000000003,
"QED": 0.7659723769936123
} | C16H17N3O5 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[8*]CN1C(=O)C([13*])Oc2ccccc21', '[1*]C(=O)C[8*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[8*]CN1C(=O)C([13*])Oc2ccccc21', ['8', '13']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CN1C(=O)C([13*])Oc2ccccc21', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CNC(=O)NCC(=O)N(Cc1ccoc1)C1CCCCC1 | {
"ESOL (logS)": -6.2069124,
"LogP": 1.8698999999999992,
"Molecular Weight": 293.3670000000001,
"QED": 0.8700074853817282
} | C15H23N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']... |
CC(C)(CNC(=O)c1cc2ccccc2oc1=O)c1ccncc1 | {
"ESOL (logS)": -6.292884800000001,
"LogP": 2.895600000000001,
"Molecular Weight": 322.36400000000003,
"QED": 0.7497276370406741
} | C19H18N2O3 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1 | {
"ESOL (logS)": -9.750293400000004,
"LogP": 7.064300000000006,
"Molecular Weight": 597.0620000000001,
"QED": 0.31518102857234015
} | C31H31ClF2N4O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCN([C@H]2CCC[C@@H](C)C(=O)Nc3cc([16*])ccc3-c3ccnc2c3)C(=O)C1', '[16*]c1c(F)ccc(Cl)c1F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCN([C@H]2CCC[C@@H](C)C(=O)Nc3cc([16*])ccc3-c3ccnc2c3)C(=O)C1', ['5', '16']], ['[15*]C1CCN([C@H]2CCC[C@@H](C)C(=O)Nc3cc([16*])ccc3-c3ccnc2c3)C(=O)C1', '[16*]c1c(F)ccc(Cl)c1F', ['15', '16']]] |
O=C(Nc1cccc2c1N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N(CCO)C2)OCC1c2ccccc2-c2ccccc21 | {
"ESOL (logS)": -11.685081000000004,
"LogP": 5.886600000000006,
"Molecular Weight": 572.6650000000004,
"QED": 0.19474347864017638
} | C35H32N4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1Cc2cccc([16*])c2N[C@@H]([13*])C1=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CCO', '[3*]O[3*]', '[4*]CC1c2ccccc2-c2ccccc21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC1c2ccccc2-c2ccccc21', ['3', '4']], ['[5*]N[5*]', '[10*]N1Cc2cccc([16*])c2N[C@@H]([13*])C1=O', ['5', '16']], ['[8*]CCO', '[10*]N1Cc2cccc([16*])c2N[C@@H]([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1Cc2cccc([... |
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc[nH]1 | {
"ESOL (logS)": -7.4667572,
"LogP": 1.7286999999999997,
"Molecular Weight": 412.85100000000006,
"QED": 0.5717526657108821
} | C17H17ClN2O6S | ['[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCOCC1', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[4*]CC([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.425507200000004,
"LogP": 4.593800000000004,
"Molecular Weight": 342.48600000000016,
"QED": 0.6688107700616517
} | C24H26N2 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C(C)(C)NCc2cc(F)ccc2F)sc1C | {
"ESOL (logS)": -6.933308400000001,
"LogP": 4.063040000000003,
"Molecular Weight": 296.386,
"QED": 0.9199225645200189
} | C15H18F2N2S | ['[14*]c1nc(C)c(C)s1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
c1cc(-c2nnc(C3CCCN(CC4CCCCC4)C3)o2)ccn1 | {
"ESOL (logS)": -6.945471800000002,
"LogP": 3.891300000000003,
"Molecular Weight": 326.444,
"QED": 0.8528925875098317
} | C19H26N4O | ['[16*]c1ccncc1', '[14*]c1nnc([14*])o1', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1 | {
"ESOL (logS)": -5.712140800000002,
"LogP": 3.203500000000002,
"Molecular Weight": 327.4090000000001,
"QED": 0.739149543856376
} | C17H17N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ncnc2scc([16*])c12', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1ncnc2scc([16*])c12', ['5', '14']], ['[16*]c1ccc([16*])cc1', '[14*]c1ncnc2scc([16*])c12', ['16', '16']]] |
O=C(Nc1nc[nH]n1)C1CC1c1cccc(Cl)c1Cl | {
"ESOL (logS)": -5.37013,
"LogP": 2.853700000000001,
"Molecular Weight": 297.145,
"QED": 0.9147844078985743
} | C12H10Cl2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc[nH]n1', '[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1Cl', ['15', '16']]] |
CNC(=O)c1ccc(N)c(OCC(=O)NC2CCCC2)c1 | {
"ESOL (logS)": -5.5559562,
"LogP": 1.0659999999999994,
"Molecular Weight": 291.35100000000006,
"QED": 0.7072797040060357
} | C15H21N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', ['6', '16']]] |
Cn1nc(C(=O)Nc2cccc3ccc(-n4cccc4)nc23)ccc1=O | {
"ESOL (logS)": -5.2332894,
"LogP": 2.3715,
"Molecular Weight": 345.3620000000001,
"QED": 0.6179541869075628
} | C19H15N5O2 | ['[14*]c1ccc(=O)n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc2cccc([16*])c2n1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2cccc([16*])c2n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[9*]n1cccc1', '[14*]c1ccc2cccc([16*])c2n1', ['9', '14']]] |
COc1ccc(CNCC(=O)Nc2ccc(F)cc2)cc1F | {
"ESOL (logS)": -7.5512054,
"LogP": 2.7017000000000007,
"Molecular Weight": 306.312,
"QED": 0.8625388687936245
} | C16H16F2N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
O=C1NCCCC1C(=O)N1CCN(C(=O)c2ccoc2)CC1 | {
"ESOL (logS)": -2.9398968000000005,
"LogP": 0.09020000000000006,
"Molecular Weight": 305.33400000000006,
"QED": 0.7850899928766091
} | C15H19N3O4 | ['[15*]C1CCCNC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCNC1=O', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
O=C(CNC(=O)c1cccnc1)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.509443000000001,
"LogP": 1.8556000000000004,
"Molecular Weight": 312.32500000000016,
"QED": 0.871929241020197
} | C17H16N2O4 | ['[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
COc1cccc(CCNC(=O)[C@@H](C)c2cccc(Oc3ccccc3)c2)c1 | {
"ESOL (logS)": -10.942338600000003,
"LogP": 4.949900000000004,
"Molecular Weight": 375.4680000000001,
"QED": 0.6059225719720149
} | C24H25NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])C', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)[C@H]([8*])C', '... |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COCP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COCP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -19.82098500000001,
"LogP": -4.2301999999999875,
"Molecular Weight": 1362.9050000000009,
"QED": 0.025495749253925063
} | C42H54N20O25P4 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]OCP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]... | [['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OCP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OCP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', ['3', '15']], ['[3*]OCP(=O)(O)O[3*]', '[13*][C@@H]1O[... |
COc1cc(CC(=O)OC(C)C)c(OC)cc1Cl | {
"ESOL (logS)": -6.7632326,
"LogP": 2.851300000000001,
"Molecular Weight": 272.72799999999995,
"QED": 0.7734025566890238
} | C13H17ClO4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['8', '16']]] |
COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C/C=C(C)/C=C/C=O)[C@@]3(C)CC[C@H]21 | {
"ESOL (logS)": -10.413639800000006,
"LogP": 5.476900000000006,
"Molecular Weight": 496.6440000000003,
"QED": 0.20953819079096234
} | C30H40O6 | ['[3*]OC', '[1*]C([6*])=O', '[7*]=C1C(=O)C[C@H]2[C@@]3(C)CC[C@@H]([15*])[C@@]([15*])(C)[C@@H]3CC[C@]12C', '[3*]O[3*]', '[1*]C(C)=O', '[7*]=CC(=[7*])C', '[7*]=CC=[7*]', '[7*]=CC(=[7*])C', '[7*]=CC=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[7*]=C1C(=O)C[C@H]2[C@@]3(C)CC[C@@H]([15*])[C@@]([15*])(C)[C@@H]3CC[C@]12C', ['3', '15']], ['[1*]C([6*])=O', '[7*]=C1C(=O)C[C@H]2[C@@]3(C)CC[C@@H]([15*])[C@@]([15*])(C)[C@@H]3CC[C@]12C', ['6', '15']], ['[7*]=C1C(=O)C[C@H]2... |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(... | {
"ESOL (logS)": -76.80612149999999,
"LogP": -10.204929999999957,
"Molecular Weight": 3006.326999999994,
"QED": 0.011086376985531131
} | C135H205N35O43 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[... |
O=C1CSc2ccc(C(=O)N(CCO)Cc3ccccc3)cc2N1 | {
"ESOL (logS)": -6.757269,
"LogP": 2.3655,
"Molecular Weight": 342.41999999999996,
"QED": 0.875165741071712
} | C18H18N2O3S | ['[16*]c1ccc2c(c1)NC(=O)CS2', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1-c1cn(C)c(CCNC(=O)c2c(C(=O)N3CCC3)cnn2C)n1 | {
"ESOL (logS)": -8.1494198,
"LogP": 1.6475999999999995,
"Molecular Weight": 422.4890000000002,
"QED": 0.624843643194013
} | C22H26N6O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cn(C)c([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cn(C)c(... |
Cc1cc(C(=O)N2CCCC(n3cncn3)C2)c(C)s1 | {
"ESOL (logS)": -4.3236866,
"LogP": 2.4337400000000002,
"Molecular Weight": 290.392,
"QED": 0.8532993222179235
} | C14H18N4OS | ['[16*]c1cc(C)sc1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']], ['[9*]n1cncn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC... | {
"ESOL (logS)": -67.05435900000006,
"LogP": -6.081659999999889,
"Molecular Weight": 2461.903999999998,
"QED": 0.009785532332596375
} | C118H177N31O27 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*... |
CCc1ccc(NC(=O)c2ccc(-n3ccnn3)cc2)cc1F | {
"ESOL (logS)": -6.423351400000001,
"LogP": 3.2211000000000016,
"Molecular Weight": 310.33200000000005,
"QED": 0.8046390381722545
} | C17H15FN4O | ['[8*]CC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(=O)N(Cc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)c1c(C)cccc1C | {
"ESOL (logS)": -9.952328000000003,
"LogP": 7.017640000000005,
"Molecular Weight": 472.4540000000001,
"QED": 0.3825903229625237
} | C22H18F6N2OS | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1c(C)cccc1C'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16'... |
COc1ccc(OC)c(C(=O)COC(=O)c2ccc(O)cc2)c1 | {
"ESOL (logS)": -7.3220488,
"LogP": 2.4491000000000005,
"Molecular Weight": 316.30899999999997,
"QED": 0.6509546026992854
} | C17H16O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
CCNC(=O)N1CCC(NC(=O)C2COc3ccc(F)cc3C2)C1 | {
"ESOL (logS)": -4.6263338,
"LogP": 1.2968000000000002,
"Molecular Weight": 335.3790000000001,
"QED": 0.8745736951531208
} | C17H22FN3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']]] |
COc1cccc(-c2cc3ccccc3nc2SCCN(C)C)c1 | {
"ESOL (logS)": -8.9899342,
"LogP": 4.564100000000003,
"Molecular Weight": 338.4760000000001,
"QED": 0.6151394919627935
} | C20H22N2OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2cc1[16*]', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2cc1[16*]', ['11', '14']], ['[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2cc1[16*]', ['16', '16']]] |
COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC | {
"ESOL (logS)": -9.603037400000002,
"LogP": 5.132600000000004,
"Molecular Weight": 400.88700000000006,
"QED": 0.582293236126187
} | C20H17ClN2O3S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'... |
O=C1N/C(=N\c2nccs2)S/C1=C/c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.446696200000001,
"LogP": 2.9429000000000007,
"Molecular Weight": 332.3660000000001,
"QED": 0.5292532879591779
} | C13H8N4O3S2 | ['[7*]=C1S/C(=N/c2nccs2)NC1=O', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[7*]=C1S/C(=N/c2nccs2)NC1=O', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCC1CCNCC1 | {
"ESOL (logS)": -6.4179438000000015,
"LogP": -1.0120999999999982,
"Molecular Weight": 315.4140000000001,
"QED": 0.3940282144357176
} | C15H29N3O4 | ['[1*]C(=O)[C@H](O)C(C)(C)CO', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1'] | [['[1*]C(=O)[C@H](O)C(C)(C)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']]] |
COC(=O)CSc1ncnc2c1sc1nc(C)cc(C)c12 | {
"ESOL (logS)": -5.544855400000001,
"LogP": 3.1214400000000015,
"Molecular Weight": 319.4110000000001,
"QED": 0.41971168251969015
} | C14H13N3O2S2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncnc2c1sc1nc(C)cc(C)c12'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2c1sc1nc(C)cc(C)c12', ['11', '14']]] |
Cn1nc(-c2ccc3ccccc3n2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 | {
"ESOL (logS)": -9.444573400000003,
"LogP": 4.693600000000003,
"Molecular Weight": 462.5170000000002,
"QED": 0.3764476513035712
} | C26H22N8O | ['[14*]c1cc([14*])n(C)n1', '[14*]c1ccc2ccccc2n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c([14*])n1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[14*]c1ccc2ccccc2n1', ['14... |
CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)n(C)c12 | {
"ESOL (logS)": -11.598448600000003,
"LogP": 3.483600000000002,
"Molecular Weight": 423.5130000000002,
"QED": 0.5049972472362304
} | C24H29N3O4 | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)n(C)c2c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)n(C)c2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc([16*])c(=O)n(C)c2c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)n(C)c2c1[16*]... |
COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -5.305160200000001,
"LogP": 2.4724000000000004,
"Molecular Weight": 325.4110000000002,
"QED": 0.8133698814212181
} | C14H15NO4S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c([14*])sc2ccccc12', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1c([14*])sc2ccccc12', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c([14*])sc2ccccc12', ['6', '14']]] |
CCC(O)CNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O | {
"ESOL (logS)": -6.314938600000001,
"LogP": 1.7384000000000004,
"Molecular Weight": 345.44300000000015,
"QED": 0.757374141109921
} | C19H27N3O3 | ['[4*]CC(O)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', ['6', '16']], ['[14*]c1ncc([16*])c(=O)[nH]1', '[15*]C12CC3CC(CC(C3)C1)C2', ['14', '15']]] |
CCCCC(=O)N1CCC(O)(CNc2ccccc2)CC1 | {
"ESOL (logS)": -7.4151094,
"LogP": 2.6422000000000008,
"Molecular Weight": 290.4070000000001,
"QED": 0.8466023831485194
} | C17H26N2O2 | ['[1*]C(=O)CCCC', '[5*]N1CCC([15*])(O)CC1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['8', '15']]] |
Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3)cc2)c(C)c1 | {
"ESOL (logS)": -10.287429200000002,
"LogP": 5.875640000000005,
"Molecular Weight": 414.4800000000001,
"QED": 0.40492328284813095
} | C26H23FN2O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
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