66000
  -OEChem-10061700063D

 48 50  0     1  0  0  0  0  0999 V2000
    1.6725    1.8320   -1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    0.6596    2.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1920   -2.1414   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195   -2.8124   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.6489    0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2718   -1.8718   -0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2248   -0.6826    1.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -0.4103    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9855    1.3543   -0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1109    0.3290   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.6719    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -1.0063    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    0.8151   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -2.0841    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.4276   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.2105   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    2.2411   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.6102   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.1999   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    1.8307    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    0.1851   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -0.6243   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    0.5829    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264   -0.6374    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -1.0354   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776    0.1716    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962   -1.0646    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.1853    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    2.2800   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.3396   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.8546   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.4803    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298   -0.2171    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -1.4516    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.0763   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    0.5378   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.4376   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    3.1951    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -2.8350   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -1.1687   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    2.5086    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -0.9333   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    1.1866    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -1.6574   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642    0.4938    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659   -2.2091   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2284   -2.1579   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1706   -1.0799    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
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  5  9  1  0  0  0  0
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  5 32  1  0  0  0  0
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 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IKZACQMAVUIGPY-HOTGVXAUSA-N/SDF?record_type=3d

> <SMILES>
NC(=N)C1=CC=C(C=C1)C1=CC=C(OC[C@@H]2C[C@@H](CC(O)=O)C(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1

> <INCHI_KEY>
IKZACQMAVUIGPY-HOTGVXAUSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.405

> <EXACT_MASS>
367.153206168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64769672821813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S,5S)-5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.28586438267393294

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.045667478722521

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.618684633321361

> <JCHEM_PKA_STRONGEST_BASIC>
11.493131555096841

> <JCHEM_POLAR_SURFACE_AREA>
125.49999999999999

> <JCHEM_REFRACTIVITY>
110.12989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,5S)-5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$