smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]3[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]4[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]5[C@@H](OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]4OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]3OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]2OS(=O)(=O)... | {
"ESOL (logS)": -33.9326626,
"LogP": -14.57400000000001,
"Molecular Weight": 2189.7230000000004,
"QED": 0.019870010136773225
} | C30H53O77PS16 | ['[3*]OP(=O)(O)O', '[4*]C[8*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', '[3*]OS(=O)(=O)O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', '[3*]OS(=O)(=O)O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@... | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', ['3', '13']], [... |
N#Cc1ccc(OC(=O)CCN2CCOC2=O)cc1 | {
"ESOL (logS)": -4.906311199999999,
"LogP": 1.30598,
"Molecular Weight": 260.2489999999999,
"QED": 0.6019341974408636
} | C13H12N2O4 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O', ['8', '10']]] |
O=C1N(c2ccccc2)C(=S)NC1(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.423966800000002,
"LogP": 3.8515000000000024,
"Molecular Weight": 344.439,
"QED": 0.7326325222614712
} | C21H16N2OS | ['[10*]N1C(=O)C([13*])([13*])NC1=S', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[10*]N1C(=O)C([13*])([13*])NC1=S', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)C([13*])([13*])NC1=S', '[16*]c1ccccc1', ['13', '16']], ['[10*]N1C(=O)C([13*])([13*])NC1=S', '[16*]c1ccccc1', ['13', '16']]] |
c1ccc(CN2CCOCCOCCOCCOCCOCC2)cc1 | {
"ESOL (logS)": -4.114121800000001,
"LogP": 1.5852,
"Molecular Weight": 353.4590000000001,
"QED": 0.8047230124497986
} | C19H31NO5 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCOCCOCCOCCOCCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCCOCCOCCOCCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C(=S)N(C)O | {
"ESOL (logS)": -2.0211432,
"LogP": 1.2908,
"Molecular Weight": 133.216,
"QED": 0.4304657084746848
} | C5H11NOS | ['CC(C)C(=S)N(C)O'] | [] |
COCC(=O)Nc1cccc(NC(=O)NCC2CC=CCC2)c1 | {
"ESOL (logS)": -7.5838708000000015,
"LogP": 2.7493000000000016,
"Molecular Weight": 317.38900000000007,
"QED": 0.7058624843287489
} | C17H23N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[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']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ... |
CCN(Cc1cccc(C)c1)C(=O)NCc1ncnn1C | {
"ESOL (logS)": -6.160464,
"LogP": 1.8552199999999999,
"Molecular Weight": 287.367,
"QED": 0.9126148987350514
} | C15H21N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncnn1C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(C)=CCNC(=N)NCCCCCN | {
"ESOL (logS)": -6.6937232999999985,
"LogP": 1.1955699999999996,
"Molecular Weight": 212.34099999999995,
"QED": 0.22161751793334653
} | C11H24N4 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[5*]NC(=N)N[5*]', '[4*]CCCCCN'] | [['[4*]CC=[7*]', '[5*]NC(=N)N[5*]', ['4', '5']], ['[4*]CCCCCN', '[5*]NC(=N)N[5*]', ['4', '5']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']]] |
CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc1 | {
"ESOL (logS)": -10.616142200000002,
"LogP": 2.615800000000001,
"Molecular Weight": 472.6110000000004,
"QED": 0.6042841304177909
} | C24H32N4O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC1c2ccccc2C(=O)N1[10*]', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]NC1c2ccccc2C(=O)N1[10*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[5*]NC1c2ccccc2C(=O)N1[10*]... |
CCCCN(C(=O)Nc1cccc(N)c1)C(C)CC | {
"ESOL (logS)": -7.980806,
"LogP": 3.7013000000000016,
"Molecular Weight": 263.385,
"QED": 0.768737655234291
} | C15H25N3O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(N)c1', '[4*]C(C)CC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']]] |
NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCC2)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.872938000000003,
"LogP": 2.5012000000000008,
"Molecular Weight": 557.6100000000005,
"QED": 0.3652028476375212
} | C27H38F3N3O6 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCCC1', '[1*]C(=O)[C@@H](O)CO', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H](O)CO', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[... |
COC(=O)N1CCCC(C(=O)N2C(C)CCCC2c2ccccc2)C1 | {
"ESOL (logS)": -5.530094000000002,
"LogP": 3.6071000000000026,
"Molecular Weight": 344.45500000000004,
"QED": 0.8234103108367425
} | C20H28N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1C([13*])CCCC1C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C([13*])CCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[5*]N1C([13*])CCCC1C', '[16*]c1ccccc1', ['13', '16']]] |
O=C(COc1cccc(N2CCCC2=O)c1)NC1CCCCC1 | {
"ESOL (logS)": -6.901579200000002,
"LogP": 2.6411000000000007,
"Molecular Weight": 316.4010000000001,
"QED": 0.9082877904962332
} | C18H24N2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CCC(C)CCCCC(=O)N[C@@H](CCNC(=O)CCCCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)CCCCC(=O)O)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)CCCCC(=O)O)NC(=O)[C@H](CCNC(=O)CCCCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(=O)CCCCC(=O)O)NC1=O)[C@@H](C)O | {
"ESOL (logS)": -52.1940122,
"LogP": -0.8421999999999898,
"Molecular Weight": 1858.1610000000005,
"QED": 0.035355062499677146
} | C87H140N16O28 | ['[1*]C(=O)CCCCC(C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C... | [['[1*]C(=O)CCCCC(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1'... |
CCCCC(NC(C)=O)c1nc2ccccc2n1CCC | {
"ESOL (logS)": -8.940554400000002,
"LogP": 3.8137000000000025,
"Molecular Weight": 287.4070000000001,
"QED": 0.8413194031541806
} | C17H25N3O | ['[4*]C([8*])CCCC', '[5*]N[5*]', '[1*]C(C)=O', '[9*]n1c([14*])nc2ccccc21', '[8*]CCC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCCC', '[5*]N[5*]', ['4', '5']], ['[8*]CCC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C([8*])CCCC', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
N#Cc1ccc(CNC(=O)c2ccc(OCC(F)F)nc2)cc1 | {
"ESOL (logS)": -7.5093524,
"LogP": 2.5271800000000004,
"Molecular Weight": 317.295,
"QED": 0.8881295656253758
} | C16H13F2N3O2 | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(NCc1cc(Cl)ccn1)Nc1ccc(OC2CCC2)c(F)c1 | {
"ESOL (logS)": -7.978789600000003,
"LogP": 4.127100000000003,
"Molecular Weight": 349.7930000000002,
"QED": 0.8527883879653985
} | C17H17ClFN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Cl)ccn1', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(Cl)ccn1', ['8... |
CC1CC1c1ccc(CCC(=O)N2CCCC2c2ccncc2)o1 | {
"ESOL (logS)": -7.932837800000002,
"LogP": 4.094300000000004,
"Molecular Weight": 324.424,
"QED": 0.8318160609827954
} | C20H24N2O2 | ['[15*]C1CC1C', '[14*]c1ccc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccncc1', ['13', '16']], ['[14*]c1ccc([14*])o1', '[15*]C1CC1C', ['14', '15']]] |
CN(CCC1(O)CCCC1)C(=O)c1ccc(-c2nnn(C)n2)cc1 | {
"ESOL (logS)": -6.1562138,
"LogP": 1.6442999999999999,
"Molecular Weight": 329.404,
"QED": 0.9013885169417298
} | C17H23N5O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[15*]C1(O)CCCC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nnn(C)n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[15*]C1(O)CCCC1', ['8', '15']], ['[14*]c1nnn(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)Cc1ccccc1 | {
"ESOL (logS)": -4.075150799999999,
"LogP": 1.7922,
"Molecular Weight": 164.204,
"QED": 0.6365051962344709
} | C10H12O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Cl | {
"ESOL (logS)": -6.264972600000001,
"LogP": 3.5808200000000023,
"Molecular Weight": 388.88000000000005,
"QED": 0.5604766757303714
} | C18H17ClN4O2S | ['[14*]c1[nH]c(N)nc1C', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12', 'Cl'] | [['[14*]c1[nH]c(N)nc1C', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12', ['14', '16']]] |
O=C(NCCc1ccc(F)cc1)Nc1cc(-n2cnnn2)ccc1F | {
"ESOL (logS)": -6.664776,
"LogP": 2.3047000000000004,
"Molecular Weight": 344.32500000000005,
"QED": 0.7437581906162446
} | C16H14F2N6O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cnnn1'] | [['[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*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
O=C(CC1Sc2ccccc2NC1=O)NCCOc1ccccc1 | {
"ESOL (logS)": -7.698365000000001,
"LogP": 2.684700000000001,
"Molecular Weight": 342.4200000000001,
"QED": 0.792261471647476
} | C18H18N2O3S | ['[1*]C(=O)C[8*]', '[13*]C1Sc2ccccc2NC1=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[13*]C1Sc2ccccc2NC1=O', ['8', '13']]] |
C[C@H](c1nc(N)nc(N(C)C)n1)N(C)CCc1ccccc1 | {
"ESOL (logS)": -6.7863809999999996,
"LogP": 1.7552999999999996,
"Molecular Weight": 300.41,
"QED": 0.8762075787733905
} | C16H24N6 | ['[4*][C@@H]([8*])C', '[14*]c1nc([14*])nc(N)n1', '[5*]N(C)C', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*][C@@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[4*][C@@H]([8*])C', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C)c(C(=O)OC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COC(=O)c2oc(C)nc2C)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)o1 | {
"ESOL (logS)": -14.137688800000003,
"LogP": 1.4377800000000025,
"Molecular Weight": 680.6270000000003,
"QED": 0.13743331103694054
} | C31H32N6O12 | ['[14*]c1oc(C)nc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc(C)nc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@H]([4*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)... |
COn1c(SCC(N)=O)nc2ccccc2c1=O | {
"ESOL (logS)": -4.0031718,
"LogP": 0.03229999999999983,
"Molecular Weight": 265.294,
"QED": 0.6223370125930696
} | C11H11N3O3S | ['[14*]c1nc2ccccc2c(=O)n1OC', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2c(=O)n1OC', ['11', '14']]] |
COc1ccc2c(c1)c(C(=O)Nc1nc[nH]n1)cn2C | {
"ESOL (logS)": -4.261035,
"LogP": 1.5572999999999997,
"Molecular Weight": 271.28000000000003,
"QED": 0.7566585646138848
} | C13H13N5O2 | ['[3*]OC', '[16*]c1ccc2c(c1)c([16*])cn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c(c1)c([16*])cn2C', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)c([16*])cn2C', ['6', '16']]] |
COC(=O)c1ccc(CCC(=O)NCc2cc(C)oc2C)cc1 | {
"ESOL (logS)": -7.752473000000001,
"LogP": 2.9320400000000015,
"Molecular Weight": 315.369,
"QED": 0.832236491920717
} | C18H21NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
CCN/C(=N\S(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(C=N1)CCCC2 | {
"ESOL (logS)": -5.664119800000002,
"LogP": 2.561600000000001,
"Molecular Weight": 384.88900000000024,
"QED": 0.616545463140159
} | C16H21ClN4O3S | ['[4*]CC', '[5*]N/C(=N\\S(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(C=N1)CCCC2'] | [['[4*]CC', '[5*]N/C(=N\\S(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(C=N1)CCCC2', ['4', '5']]] |
Cc1noc(C(C)C)c1C(=O)Nc1ccc[nH]c1=O | {
"ESOL (logS)": -4.5735648,
"LogP": 2.0470200000000003,
"Molecular Weight": 261.281,
"QED": 0.8845794694338803
} | C13H15N3O3 | ['[14*]c1onc(C)c1[16*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
COc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2F)c2ccccc2)cc1 | {
"ESOL (logS)": -9.086604600000001,
"LogP": 3.277700000000002,
"Molecular Weight": 365.42800000000005,
"QED": 0.6751402715798752
} | C22H22FN2O2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16... |
COc1cccc(CNC(=O)c2cc(CNCc3ccccc3)ccc2-c2cccc(CNCc3ccc(-c4ccccc4)cc3)c2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -20.008643400000004,
"LogP": 9.172100000000002,
"Molecular Weight": 745.8420000000004,
"QED": 0.08881773440031662
} | C45H42F3N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1... |
Cc1cccc(OCCCN2CCOc3ccc(N)cc32)c1 | {
"ESOL (logS)": -7.104418800000001,
"LogP": 3.245120000000001,
"Molecular Weight": 298.386,
"QED": 0.6797763840798475
} | C18H22N2O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOc2ccc(N)cc21'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCOc2ccc(N)cc21', ['4', '5']]] |
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O[C@]1(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@H](O)[C@H]1O)C2 | {
"ESOL (logS)": -6.689656000000003,
"LogP": 2.732700000000002,
"Molecular Weight": 594.5250000000003,
"QED": 0.15343089303843277
} | C30H26O13 | ['[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[16*]c1ccc(O)c(O)c1', '[3*]O[3*]', '[13*]C1([13*])Oc2cc(O)cc(O)c2[C@H](O)[C@H]1O', '[16*]c1ccc(O)c(O)c1'] | [['[3*]O[3*]', '[13*]C1([13*])Oc2cc(O)cc(O)c2[C@H](O)[C@H]1O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', ['3', '15']], ['[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[16*]c1ccc(O)c(O)c1', ['13', '16']], ['[13*]C1([13*])Oc2cc(O)cc(O)c2[C@H](O)[C@H]1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5cccc(O)c5n4)CC3)c2c1 | {
"ESOL (logS)": -9.587508400000003,
"LogP": 3.7848000000000024,
"Molecular Weight": 458.56200000000024,
"QED": 0.3882030006973862
} | C27H30N4O3 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[4*]C[C@@H]([8*])O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2cccc(O)c2n1'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc2cccc(O)c2n1', ['8', '14']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc2nccc([16*])c2c1', ['8', '... |
Cc1oncc1C1NCCc2c(OC(F)(F)F)cccc21 | {
"ESOL (logS)": -4.8027704,
"LogP": 3.1167200000000017,
"Molecular Weight": 298.26399999999995,
"QED": 0.9251309912306173
} | C14H13F3N2O2 | ['[16*]c1cccc2c1CCNC2c1cnoc1C', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1cccc2c1CCNC2c1cnoc1C', ['3', '16']]] |
Cc1cc(Nc2cccc(F)c2)n2nc(-c3ccco3)nc2n1 | {
"ESOL (logS)": -5.768199400000001,
"LogP": 3.575420000000001,
"Molecular Weight": 309.30400000000003,
"QED": 0.6262857679713615
} | C16H12FN5O | ['[14*]c1nc2nc(C)cc([14*])n2n1', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[14*]c1ccco1'] | [['[5*]N[5*]', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[14*]c1nc2nc(C)cc([14*])n2n1', '[14*]c1ccco1', ['14', '14']]] |
CCCCCCCCCCCCC(C)(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C | {
"ESOL (logS)": -19.385666800000003,
"LogP": 9.248000000000001,
"Molecular Weight": 475.71400000000017,
"QED": 0.2566688764787046
} | C29H49NO4 | ['[4*]C(C)(C)CCCCCCCCCCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)CCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*]... |
CC(C)Oc1ccc(CNC(=O)c2cccc(S(N)(=O)=O)c2)cn1 | {
"ESOL (logS)": -6.895460399999999,
"LogP": 1.4462,
"Molecular Weight": 349.4120000000001,
"QED": 0.8196249384884551
} | C16H19N3O4S | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(S(N)(=O)=O)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CCOc1ncccc1C(=O)NCCSc1ccccc1 | {
"ESOL (logS)": -8.4563858,
"LogP": 3.0024000000000015,
"Molecular Weight": 302.399,
"QED": 0.6308125031375353
} | C16H18N2O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(C)Sc1ccc(-c2csc3nnc(N)n23)cc1 | {
"ESOL (logS)": -5.6291004000000004,
"LogP": 3.5405000000000015,
"Molecular Weight": 290.417,
"QED": 0.7495840204357171
} | C13H14N4S2 | ['[4*]C(C)C', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc2nnc(N)n12'] | [['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1csc2nnc(N)n12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1csc(NC(=O)c2ccc(-c3cnn(C)c3)cc2)n1 | {
"ESOL (logS)": -5.4696218000000005,
"LogP": 3.1043200000000013,
"Molecular Weight": 298.37100000000004,
"QED": 0.8079665720011081
} | C15H14N4OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c1', ['16', '16']]] |
Cc1ccc(-c2cc(C(=O)NCC(C)(C)N3CCOCC3)n[nH]2)s1 | {
"ESOL (logS)": -6.679475,
"LogP": 2.2872199999999996,
"Molecular Weight": 348.47200000000004,
"QED": 0.8696969979227417
} | C17H24N4O2S | ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', ['14', '14']]] |
N/C(=N\OCCCCC(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -6.5245426,
"LogP": 2.570100000000001,
"Molecular Weight": 252.15799999999996,
"QED": 0.26857939098964734
} | C7H10F6N2O | ['[3*]O/N=C(\\N)C(F)(F)F', '[4*]CCCCC(F)(F)F'] | [['[3*]O/N=C(\\N)C(F)(F)F', '[4*]CCCCC(F)(F)F', ['3', '4']]] |
CCc1cc(C(=O)Nc2cccc(C(N)=O)c2)sc1C | {
"ESOL (logS)": -6.129082,
"LogP": 2.9701200000000005,
"Molecular Weight": 288.372,
"QED": 0.9074729547085849
} | C15H16N2O2S | ['[8*]CC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1cc([16*])c(C)s1', ['8', '16']]] |
CCOc1ccc(C2(CNC(=O)N3CCOCC3)CCOCC2)cc1 | {
"ESOL (logS)": -6.740785600000001,
"LogP": 2.175299999999999,
"Molecular Weight": 348.4430000000001,
"QED": 0.8859729360640676
} | C19H28N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc([16*])cc1'... |
O=C(NCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -5.147389800000001,
"LogP": -1.2900999999999976,
"Molecular Weight": 377.444,
"QED": 0.5299271106258596
} | C13H19N3O6S2 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCOC1[13*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCOC1[13*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCCOC1[13*]', ['8', '13']]] |
O=C(c1cccnc1N1CCOCC1)N1CCCC(c2ccn[nH]2)C1 | {
"ESOL (logS)": -4.827266,
"LogP": 1.6610999999999996,
"Molecular Weight": 341.41499999999996,
"QED": 0.9189838584868052
} | C18H23N5O2 | ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCOCC1', '[5*]N1CCCC([15*])C1', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[14*]c1ccn[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1ccc2nc(N3CCN(C(=O)c4ccccc4F)CC3)c(C#N)cc2c1 | {
"ESOL (logS)": -6.177037000000002,
"LogP": 3.2165800000000013,
"Molecular Weight": 390.4180000000002,
"QED": 0.6868827448130431
} | C22H19FN4O2 | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1C#N', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1C#N', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cc2cc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
O=C1N(CC2CC2)c2ccccc2C12CCN(Cc1ccncc1)C2 | {
"ESOL (logS)": -6.547894000000001,
"LogP": 2.9819000000000013,
"Molecular Weight": 333.435,
"QED": 0.8629724855445841
} | C21H23N3O | ['[5*]N1CCC2(C1)C(=O)N(C[8*])c1ccccc12', '[15*]C1CC1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCC2(C1)C(=O)N(C[8*])c1ccccc12', ['4', '5']], ['[5*]N1CCC2(C1)C(=O)N(C[8*])c1ccccc12', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NC(=O)NC(CO)C(=O)O)cc1 | {
"ESOL (logS)": -4.4602142,
"LogP": -0.5715799999999995,
"Molecular Weight": 302.30800000000005,
"QED": 0.5753983836870338
} | C11H14N2O6S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(CO)C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CO)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
O=C(OCC#CCSc1nnc(-c2ccc3ccccc3c2)o1)c1cccs1 | {
"ESOL (logS)": -8.687619600000001,
"LogP": 4.903800000000003,
"Molecular Weight": 406.4880000000001,
"QED": 0.26670267246812746
} | C21H14N2O3S2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC#CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2ccccc2c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[4*]CC#CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
N#CC(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C(N)=O | {
"ESOL (logS)": -10.338849600000001,
"LogP": 3.0636800000000006,
"Molecular Weight": 382.3760000000001,
"QED": 0.5191394391108409
} | C19H18N4O5 | ['[8*]CCC(C#N)(CC[8*])C(N)=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]CCC(C#N)(CC[8*])C(N)=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[8*]CCC(C#N)(CC[8*])C(N)=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
COc1nn2cc(-c3ccccc3)nc2s1 | {
"ESOL (logS)": -3.9777679999999997,
"LogP": 2.4664,
"Molecular Weight": 231.28,
"QED": 0.6797936622548608
} | C11H9N3OS | ['[3*]OC', '[14*]c1cn2nc([14*])sc2n1', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1cn2nc([14*])sc2n1', ['3', '14']], ['[14*]c1cn2nc([14*])sc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1nc(CNS(=O)(=O)c2ccccc2)cc1-c1ccccn1 | {
"ESOL (logS)": -6.415239400000001,
"LogP": 1.9605999999999997,
"Molecular Weight": 328.39700000000005,
"QED": 0.7765729456050348
} | C16H16N4O2S | ['[14*]c1cc([14*])n(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[14*]c1cc([14*])n(C)n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc(-c2csc3nc(C)[nH]c(=O)c23)cc1OC | {
"ESOL (logS)": -5.414249600000001,
"LogP": 2.977220000000001,
"Molecular Weight": 302.355,
"QED": 0.8075808174155908
} | C15H14N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1csc2nc(C)[nH]c(=O)c12', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1csc2nc(C)[nH]c(=O)c12', ['16', '16']]] |
O=C(CCCNC(=O)NC1CCCCC1)Nc1ncn[nH]1 | {
"ESOL (logS)": -6.304864799999998,
"LogP": 1.1552999999999989,
"Molecular Weight": 294.3589999999999,
"QED": 0.5896018181761224
} | C13H22N6O2 | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[14*]c1ncn[nH]1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncn[nH]1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COCCNC(=O)c1ccc2nnc3ncn(CCOC)c3c2c1 | {
"ESOL (logS)": -7.165355000000001,
"LogP": 1.0020999999999998,
"Molecular Weight": 329.3600000000001,
"QED": 0.650406811309039
} | C16H19N5O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cnc2nnc3ccc([16*])cc3c21', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc2nnc3ccc([16*])cc3c21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnc2nnc3ccc([16*])cc3c21', ['8', '9']]] |
COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)N(C)C)cc1 | {
"ESOL (logS)": -12.042708000000003,
"LogP": 4.2912000000000035,
"Molecular Weight": 532.4600000000002,
"QED": 0.42956146181417176
} | C24H26BrN3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12... |
COc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 | {
"ESOL (logS)": -9.925869800000003,
"LogP": 4.149220000000003,
"Molecular Weight": 433.5260000000002,
"QED": 0.5684087953025793
} | C21H20FNO4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])S(=O)(=O)c1ccc(F)c(C)c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])S(=O)(=O)c1ccc(F)c(C)c1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])S(=O)(=O)c1ccc(F)c(C)c1', '[14*]c1cccs1', ['8', '14']]] |
c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1 | {
"ESOL (logS)": -12.672736800000004,
"LogP": 5.722500000000005,
"Molecular Weight": 488.63900000000024,
"QED": 0.27760770527417716
} | C31H32N6 | ['[14*]c1ccccn1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c... |
COc1ccccc1C(=O)OCC(=O)NC(C)CCc1ccccc1 | {
"ESOL (logS)": -9.430108400000002,
"LogP": 2.9895000000000014,
"Molecular Weight": 341.40700000000004,
"QED": 0.7498460450564035
} | C20H23NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', ['8... |
C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@]2(C)C1CC[C@]2(O)C(=O)CO | {
"ESOL (logS)": -4.008078000000001,
"LogP": 1.5575999999999999,
"Molecular Weight": 360.4500000000002,
"QED": 0.6946116752943168
} | C21H28O5 | ['[15*][C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]21C', '[6*]C(=O)CO'] | [['[6*]C(=O)CO', '[15*][C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]21C', ['6', '15']]] |
Cc1cnc(NC(=O)c2sccc2C(C)C)s1 | {
"ESOL (logS)": -5.8315178,
"LogP": 3.888720000000002,
"Molecular Weight": 266.39099999999996,
"QED": 0.9154214155533288
} | C12H14N2OS2 | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[8*]C(C)C', '[14*]c1sccc1[16*]', ['8', '16']]] |
Cc1ccccc1NC(=O)Nc1cccc(CNc2ncnc3ccccc23)c1 | {
"ESOL (logS)": -8.727842600000002,
"LogP": 5.194320000000003,
"Molecular Weight": 383.4550000000001,
"QED": 0.44282210246059983
} | C23H21N5O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8'... |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(SC(F)(F)C(F)F)c(Cl)c1Cl | {
"ESOL (logS)": -10.0643256,
"LogP": 6.183500000000001,
"Molecular Weight": 477.2130000000001,
"QED": 0.39949024861279
} | C16H8Cl2F6N2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1Cl', '[11*]S[11*]', '[4*]C(F)(F)C(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(F)(F)C(F)F', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[11*]S[11*]', '[16*]c1cc... |
O=C(NCCCOc1cccc2cccnc12)C1CC=CC1 | {
"ESOL (logS)": -7.7977370000000015,
"LogP": 3.086100000000002,
"Molecular Weight": 296.37000000000006,
"QED": 0.6580957235454752
} | C18H20N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
O=C(NCc1cc(Br)cs1)c1scnc1C1CC1 | {
"ESOL (logS)": -6.976215200000001,
"LogP": 3.7745000000000015,
"Molecular Weight": 343.27100000000013,
"QED": 0.9181231265245943
} | C12H11BrN2OS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(Br)cs1', ['8', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCC(O)CN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 | {
"ESOL (logS)": -5.409681000000003,
"LogP": 0.31160000000000054,
"Molecular Weight": 344.4150000000002,
"QED": 0.8446501650032849
} | C18H24N4O3 | ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
O=C(CCC(=O)c1cccs1)Nc1cc(F)ccc1Cl | {
"ESOL (logS)": -7.818529000000001,
"LogP": 4.142200000000002,
"Molecular Weight": 311.765,
"QED": 0.8434234839410446
} | C14H11ClFNO2S | ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
O=C1O/C(=C\c2ccc(C(F)(F)F)cc2)C=C1Cc1ccccc1 | {
"ESOL (logS)": -6.982377000000001,
"LogP": 4.772200000000003,
"Molecular Weight": 330.30499999999995,
"QED": 0.7577366874200289
} | C19H13F3O2 | ['[7*]=C1C=C(C[8*])C(=O)O1', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[7*]=C1C=C(C[8*])C(=O)O1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ['8', '16']], ['[7*]=C1C=C(C[8*])C(=O)O1', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)S(=O)(=O)Cc1cccc(NCC(=O)Nc2ccccc2Br)c1 | {
"ESOL (logS)": -9.6695846,
"LogP": 3.8229000000000024,
"Molecular Weight": 425.34800000000007,
"QED": 0.7074276381000858
} | C18H21BrN2O3S | ['[8*]CS(=O)(=O)C(C)C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[8*]CS(=O)(=O)C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1 | {
"ESOL (logS)": -6.127301400000001,
"LogP": 4.191300000000002,
"Molecular Weight": 283.35200000000003,
"QED": 0.7833176091848845
} | C16H13NO2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc(O)c([14*])s1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc(O)c([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc(O)c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NNC(=O)c1csc(NC(=S)NC2CCCCC2)n1)c1ccccc1 | {
"ESOL (logS)": -6.4952146000000015,
"LogP": 2.8370000000000006,
"Molecular Weight": 403.53300000000024,
"QED": 0.4632175472869763
} | C18H21N5O2S2 | ['[6*]C(=O)NNC([6*])=O', '[14*]c1csc([14*])n1', '[5*]NC(=S)N[5*]', '[15*]C1CCCCC1', '[16*]c1ccccc1'] | [['[5*]NC(=S)N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]NC(=S)N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C(=O)NNC([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(-c4ccccc4)cc3)nn2)O1 | {
"ESOL (logS)": -11.804095800000004,
"LogP": 5.348100000000005,
"Molecular Weight": 484.6440000000002,
"QED": 0.4046523830332788
} | C30H36N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)[C@@H]([8*])C', '[13*][C@@H]1CC[C@H]([13*])O1', '[8*]C[C@H]([8*])C', '[9*]n1cc(C#Cc2ccc([16*])cc2)nn1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[C@H]([8*])C', '[9*]n1cc(C#Cc2ccc([16*])cc2)nn1', ['8', '9']], ['[1*]C(=O)[C@@H]([8*])C', '[13*][C@@H]1CC[C@H]([13*])O1', ['8', '13']], ['[8*]C[C@H]([8*])C', '[13*][C@... |
C[NH+]1CCN(c2ccc(C#N)c(N)c2)c2ccccc21 | {
"ESOL (logS)": -2.8012874000000005,
"LogP": 1.438380000000001,
"Molecular Weight": 265.34,
"QED": 0.7670952964044994
} | C16H17N4+ | ['[5*]N1CC[NH+](C)c2ccccc21', '[16*]c1ccc(C#N)c(N)c1'] | [['[5*]N1CC[NH+](C)c2ccccc21', '[16*]c1ccc(C#N)c(N)c1', ['5', '16']]] |
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 | {
"ESOL (logS)": -10.533658600000003,
"LogP": 3.0429000000000013,
"Molecular Weight": 524.6180000000004,
"QED": 0.4894005252215955
} | C27H29FN4O4S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[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']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*]... |
CCCc1nn(C)c2c(NCCc3ccccc3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 | {
"ESOL (logS)": -13.664102800000006,
"LogP": 5.166600000000005,
"Molecular Weight": 487.6040000000003,
"QED": 0.3125723043686831
} | C28H33N5O3 | ['[8*]CCC', '[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', ['5', '14']], ['[7*]=Cc1nc([14*]... |
CS(=O)(=O)NCCNS(=O)(=O)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -6.554086,
"LogP": 0.8209000000000003,
"Molecular Weight": 347.2450000000001,
"QED": 0.7455366512764358
} | C9H12Cl2N2O4S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl', ['5', '12']]] |
CC(C)C(=O)N1CCC2(CC1)CN(Cc1cccnc1)C2=O | {
"ESOL (logS)": -4.794435999999999,
"LogP": 1.6886000000000003,
"Molecular Weight": 301.39,
"QED": 0.7983845689937779
} | C17H23N3O2 | ['[1*]C(=O)C(C)C', '[5*]N1CCC2(CC1)CN([10*])C2=O', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC2(CC1)CN([10*])C2=O', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCC2(CC1)CN([10*])C2=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1nccc(Nc2ccc3c(c2)oc(=O)n3C)n1 | {
"ESOL (logS)": -3.6901606,
"LogP": 1.97352,
"Molecular Weight": 256.265,
"QED": 0.7584948131385725
} | C13H12N4O2 | ['[14*]c1ccnc(C)n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C'] | [['[5*]N[5*]', '[14*]c1ccnc(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['5', '16']]] |
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)CC(=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@@H](CC(C)C)C(=O)N[C@@H](CCCNC... | {
"ESOL (logS)": -67.75853600000006,
"LogP": -6.033759999999889,
"Molecular Weight": 2461.903999999998,
"QED": 0.009786873471767701
} | 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[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)... | [['[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[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1... |
CCCOC1CCCN(C(=O)c2c[nH]c3ccccc3c2=O)C1 | {
"ESOL (logS)": -6.097546000000001,
"LogP": 2.5593000000000004,
"Molecular Weight": 314.3850000000001,
"QED": 0.9431609422796802
} | C18H22N2O3 | ['[4*]CCC', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']]] |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(C(=O)Cn3cnnn3)CC2)c1 | {
"ESOL (logS)": -11.75405,
"LogP": 4.593600000000003,
"Molecular Weight": 617.1099999999999,
"QED": 0.29237927529843294
} | C31H33ClN8O4 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['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*]', '[1... |
CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)cc2n(CCC)c1=O | {
"ESOL (logS)": -5.6997442000000005,
"LogP": 1.0050999999999992,
"Molecular Weight": 331.37600000000015,
"QED": 0.7297289698103554
} | C16H21N5O3 | ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])cc2n([9*])c1=O', '[14*]c1cc(=O)[nH]n1C', '[8*]CCC'] | [['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])cc2n([9*])c1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])cc2n([9*])c1=O', ['8', '9']], ['[9*]n1c(=O)c2[nH]c([14*])cc2n([9*])c1=O', '[14*]c1cc(=O)[nH]n1C', ['14', '14']]] |
O[C@H]1[C@H](O)CO[C@@H](c2nc(-c3ccc4ccccc4c3)n[nH]2)[C@@H]1O | {
"ESOL (logS)": -3.180215,
"LogP": 0.7789000000000001,
"Molecular Weight": 327.34,
"QED": 0.5533559856427833
} | C17H17N3O4 | ['[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc2ccccc2c1'] | [['[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', '[14*]c1n[nH]c([14*])n1', ['13', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
COc1ccccc1S(=O)(=O)C(C)C(=O)Nc1cccc(C)c1 | {
"ESOL (logS)": -7.043983400000001,
"LogP": 2.804520000000001,
"Molecular Weight": 333.40900000000005,
"QED": 0.9130480624268114
} | C17H19NO4S | ['[3*]OC', '[1*]C(=O)C(C)S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
CCNc1nc(Oc2ccccc2)nc(OC(C)C(=O)OCC)n1 | {
"ESOL (logS)": -8.755075000000001,
"LogP": 2.4261,
"Molecular Weight": 332.3600000000001,
"QED": 0.7364223840994585
} | C16H20N4O4 | ['[4*]CC', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]',... |
CCOc1ccccc1NCC(=O)NC(C)(C)C | {
"ESOL (logS)": -6.2816174,
"LogP": 2.4119,
"Molecular Weight": 250.34199999999996,
"QED": 0.8434398393927844
} | C14H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cn1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C)cn1 | {
"ESOL (logS)": -6.6002422,
"LogP": 2.3297,
"Molecular Weight": 331.37600000000003,
"QED": 0.5301956085582468
} | C15H14FN5OS | ['[16*]c1cnn(C)c1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1F'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1F', ['14', '16']]] |
O=C(CCN(CCO)Cc1ccccc1)c1ccc2c(Cl)cccc2c1 | {
"ESOL (logS)": -10.649946200000002,
"LogP": 4.560500000000004,
"Molecular Weight": 367.87600000000015,
"QED": 0.5931480898409258
} | C22H22ClNO2 | ['[4*]CCC([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2c(Cl)cccc2c1'] | [['[4*]CCC([6*])=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccc2c(Cl)cccc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C2=[NH+]CCN2)c(O)c1 | {
"ESOL (logS)": -0.80135,
"LogP": -0.8689800000000001,
"Molecular Weight": 177.22700000000003,
"QED": 0.5220475714411406
} | C10H13N2O+ | ['Cc1ccc(C2=[NH+]CCN2)c(O)c1'] | [] |
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C | {
"ESOL (logS)": -11.164314800000003,
"LogP": 5.477900000000005,
"Molecular Weight": 487.61900000000026,
"QED": 0.44867510384026554
} | C30H34FN3O2 | ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', '[4*]C([8*])[8*]', '[16*]c1cccc(O)c1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccc(O)c1', ... |
COc1cc(C(C)NC(=O)NC2CC2)ccc1OC1CCCC1 | {
"ESOL (logS)": -8.153881400000003,
"LogP": 3.539200000000003,
"Molecular Weight": 318.41700000000014,
"QED": 0.8432033191402591
} | C18H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', [... |
CN1C(=O)NC(NC(=O)C2CCCCC2)(C(F)(F)F)C1=O | {
"ESOL (logS)": -3.602639399999999,
"LogP": 1.1230999999999993,
"Molecular Weight": 307.27199999999993,
"QED": 0.750532289806273
} | C12H16F3N3O3 | ['[13*]C1([13*])NC(=O)N(C)C1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[13*]C1([13*])NC(=O)N(C)C1=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]C(F)(F)F', '[13*]C1([13*])NC(=O)N(C)C1=O', ['8', '13']]] |
COc1ccc(-c2noc(Cc3cccc(OCC#N)c3)n2)cn1 | {
"ESOL (logS)": -7.475438199999999,
"LogP": 2.6333800000000007,
"Molecular Weight": 322.32399999999996,
"QED": 0.6881716742827292
} | C17H14N4O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CC(=O)NC(C(=O)OCc1nnc(-c2ccccc2)o1)C1CCCC1 | {
"ESOL (logS)": -7.5060356000000015,
"LogP": 2.4747000000000003,
"Molecular Weight": 343.3830000000002,
"QED": 0.80985261114967
} | C18H21N3O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[16*]... |
COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.127388600000002,
"LogP": 3.620700000000002,
"Molecular Weight": 347.798,
"QED": 0.8016833345604336
} | C18H18ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C[8*])CC(=O)O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C(C[8*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C(C[8*])CC(=O)O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCCn1c(C)nnc1CN(C)Cc1nc2ccsc2c(=O)[nH]1 | {
"ESOL (logS)": -7.026792199999999,
"LogP": 1.9265199999999998,
"Molecular Weight": 332.43300000000005,
"QED": 0.745903092932581
} | C15H20N6OS | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccsc2c(=O)[nH]1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccsc2c(=O)[nH]1', ['8', '14']]] |
C#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)CC1 | {
"ESOL (logS)": -5.691693800000001,
"LogP": 1.3137,
"Molecular Weight": 375.4940000000002,
"QED": 0.7448682537558491
} | C19H25N3O3S | ['[4*]CCC#C', '[5*]N1CCN([5*])CC1', '[5*]N1c2ccc(S([12*])(=O)=O)cc2C[C@@H]1C', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1c2ccc(S([12*])(=O)=O)cc2C[C@@H]1C', ['1', '5']], ['[4*]CCC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[5*]N1c2ccc(S([12*])(=O)=O)cc2C[C@@H]1C', ['5', '12']]] |
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