2354
  -OEChem-10051720183D

 36 37  0     0  0  0  0  0  0999 V2000
    1.0299   -1.5380   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -1.6703   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.8407   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444    2.4569    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    1.3669   -1.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    0.3526   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    1.3236    1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.8924   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    0.3967    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.5052    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.6391   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1477    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -0.9968   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377    0.3206    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -1.0048   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245   -0.0037   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -0.0177    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.6665   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.6804    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    1.0665    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163    1.0137    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    1.1210    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -2.7260   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    2.2320    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -1.6117   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    0.2355   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    0.2201    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.9162   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -0.9407    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -2.5500   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    2.9058    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    3.0778    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446    1.8516   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    1.1688   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581    0.9983   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762    1.8048    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  0  0  0  0
  6 35  1  0  0  0  0
  7 21  2  0  0  0  0
  7 36  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(N\N=N\C2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)

> <INCHI_KEY>
XNYZHCFCZNMTFY-UHFFFAOYSA-N

> <FORMULA>
C14H15N7

> <MOLECULAR_WEIGHT>
281.3158

> <EXACT_MASS>
281.138893515

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9998885610353114

> <JCHEM_AVERAGE_POLARIZABILITY>
30.173326192924407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.7629520969999999

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.91402861828855

> <JCHEM_PKA_STRONGEST_BASIC>
12.06821401114979

> <JCHEM_POLAR_SURFACE_AREA>
136.49

> <JCHEM_REFRACTIVITY>
108.72829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$