3447
  -OEChem-01302010123D

 46 46  0     0  0  0  0  0  0999 V2000
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   -6.5458   -0.5217   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    1.5429   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    0.2621   -0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -0.4430    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    1.7671    0.2916 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -0.6323    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.7083   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -1.2081   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1730    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -1.1347   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.1765    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    0.4546    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    1.5622    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.6046    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.5514   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    0.4823    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    1.6106   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -0.5561    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    0.6025   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -0.5908   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5003   -1.8978    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.1883    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    0.4135    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.7481   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.1391   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -2.2547   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8387   -0.7852    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -1.7053    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -1.5952   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    2.3906   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1291   -1.4389    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2143   -0.1529    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    2.5600    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811    1.9604    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0665   -0.5370   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
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 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC=C(OC(=O)CCCCCNC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)

> <INCHI_KEY>
YKGYIDJEEQRWQH-UHFFFAOYSA-N

> <FORMULA>
C16H23N3O4

> <MOLECULAR_WEIGHT>
321.377

> <EXACT_MASS>
321.168856233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.015032473071455

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67066491488018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.0977023869999996

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.130090980654158

> <JCHEM_POLAR_SURFACE_AREA>
114.5

> <JCHEM_REFRACTIVITY>
96.69500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabexate

> <JCHEM_VEBER_RULE>
0

$$$$