11658860
  -OEChem-10051722103D

 27 28  0     1  0  0  0  0  0999 V2000
   -3.9872    0.8218    0.4880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -0.1473    0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.2771   -0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0545    0.3953   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.0110    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.0090   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -1.6758   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -1.4343    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.7862   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    0.9359    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -1.8200   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.1184    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -1.2595    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    1.0345   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.8718    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.9278    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -2.7598   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.3539   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.5578    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -2.2067    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.1378    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    3.0230   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    3.1607    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    3.3460   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    2.0099    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -2.9018   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.9102    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04871

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CNCCC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1

> <INCHI_KEY>
XTTZERNUQAFMOF-QMMMGPOBSA-N

> <FORMULA>
C11H14ClN

> <MOLECULAR_WEIGHT>
195.69

> <EXACT_MASS>
195.0814772

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.50943402813011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.829161859666667

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.121865303742185

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.647

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lorcaserin

> <JCHEM_VEBER_RULE>
1

$$$$