IDI
  Mrv0541 02231217122D          

 11 12  0  0  0  0            999 V2000
   -2.2367   -0.8158    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03824

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03824

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline

$$$$