6852141
  -OEChem-10051720563D

 47 49  0     0  0  0  0  0  0999 V2000
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    1.2312    2.3874   -0.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -0.5049   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    3.0486    0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.3616    0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -5.7839   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -4.6107    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -0.8715    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -0.8360   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.3352    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.1127    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.4053   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.5594    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.5944    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951   -2.0427   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -3.3019    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -3.2670   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.0780    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    1.3505   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.4008   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    2.8717    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    1.5241    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -4.5794    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.1589   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.0751   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    1.2821    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    0.5996    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    5.1686   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -2.1684    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    0.4384   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    2.4908    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -2.0386   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.4891    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -4.1601   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1833   -1.1682   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.1995   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    0.3563   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    1.6253    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    0.4147    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7660   -5.5918    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -0.7923   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    5.5309    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
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 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=CC2=CC=C(C=C2C(NC(=O)C2=CC=CC(O)=C2C)=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)

> <INCHI_KEY>
OUBRALHIKGRAMA-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O4

> <MOLECULAR_WEIGHT>
377.3933

> <EXACT_MASS>
377.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940638656803735

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08514429822509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-carbamimidoyl-4-(3-hydroxy-2-methylbenzamido)naphthalene-2-carboxylate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.7714567212350767

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.22175582626736

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.228419588492892

> <JCHEM_PKA_STRONGEST_BASIC>
11.219527885480124

> <JCHEM_POLAR_SURFACE_AREA>
125.50000000000001

> <JCHEM_REFRACTIVITY>
118.76159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$