5287652
  -OEChem-10051721013D

 40 44  0     0  0  0  0  0  0999 V2000
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   -5.7245    1.0394    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.9250   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    0.6680    0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    2.0925    0.2333 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.2465   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.5001   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    0.8566    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.9427   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    0.4749    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.0673   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.2585    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.6408   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    1.2204    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -0.8746   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    0.5033    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    2.3216    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -1.1282   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    1.4834    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.8820   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    0.4196    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411   -0.1405   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -2.5621    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166    0.9268   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -2.1848    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -1.9814   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0351   -2.1505   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    2.4944    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1172    0.0678   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.8217   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
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  4 21  1  0  0  0  0
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  5  8  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
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  9 13  2  0  0  0  0
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 24 40  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB07354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C2C3=C([NH+]=CC2=C1)C1=C(C3)C=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1

> <INCHI_KEY>
LXDREMZQGAILJU-UHFFFAOYSA-O

> <FORMULA>
C19H16NO4

> <MOLECULAR_WEIGHT>
322.3346

> <EXACT_MASS>
322.107933005

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02653687039422807

> <JCHEM_AVERAGE_POLARIZABILITY>
35.286175136445905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2(10),3,8,13,15,17,19-octaen-20-ium

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
3.204564980666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.216858709095996

> <JCHEM_PKA_STRONGEST_BASIC>
5.436544750157397

> <JCHEM_POLAR_SURFACE_AREA>
51.06

> <JCHEM_REFRACTIVITY>
88.99620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$