1510981
  -OEChem-10051721123D

 30 32  0     0  0  0  0  0  0999 V2000
    0.1256   -0.9234   -0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.2813   -0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    1.3877    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.1306    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -0.5204    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -1.0013   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -2.1985   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    1.2318    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.7729   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -0.5005   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -1.4175    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    1.1754   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    0.8643    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    1.7132    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -1.0150    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    0.2815    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    2.5615   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -3.0336   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.9130    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.4640   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.1629   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.4282    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    2.7684    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -1.7094    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    0.5822    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    3.2799   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    2.8730   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    2.6182   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.7787    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    2.3720    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07972

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(=C1)N1C=NC2=CC(N)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3

> <INCHI_KEY>
VFSVFGIODYZMOF-UHFFFAOYSA-N

> <FORMULA>
C14H13N3

> <MOLECULAR_WEIGHT>
223.2731

> <EXACT_MASS>
223.110947431

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20058832064210783

> <JCHEM_AVERAGE_POLARIZABILITY>
24.962863412118345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methylphenyl)-1H-1,3-benzodiazol-5-amine

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.8256339486666664

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.399726272333592

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
79.70370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$