5288606
  -OEChem-10051720233D

 21 22  0     0  0  0  0  0  0999 V2000
   -4.0902    0.8247   -0.0363 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    1.0310    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.2905    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.7865    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.2264   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.5954   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.5864   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -1.6919    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.0485   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -1.2295    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    0.1388   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.6161    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.1616   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -0.5744   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.0715   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    1.9614   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    2.4397    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.7032    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -2.7617    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    2.1185   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -1.9547    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
IC1=CC2=C(CCNC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2

> <INCHI_KEY>
FFCFXJXBXUOFIU-UHFFFAOYSA-N

> <FORMULA>
C9H10IN

> <MOLECULAR_WEIGHT>
259.0869

> <EXACT_MASS>
258.985792745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9882380480918302

> <JCHEM_AVERAGE_POLARIZABILITY>
21.12081551290265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-iodo-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.5004276303333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.924382171277644

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.978100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$