Mrv0541 04191212172D          

 19 21  0  0  1  0            999 V2000
   18.8939   -5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3779   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537   -4.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2524   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9671   -5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653   -3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6805   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6794   -5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3961   -5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1199   -4.3570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3986   -3.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7430   -4.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1129   -6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5393   -3.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8067   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9819   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901   -3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
 10  2  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  4  5  2  0  0  0  0
  8  7  2  0  0  0  0
  7  4  1  0  0  0  0
 11 13  1  1  0  0  0
  8 12  1  0  0  0  0
  2 14  1  6  0  0  0
  9 10  1  0  0  0  0
  4 15  1  0  0  0  0
 17 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01209

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1

> <INCHI_KEY>
VTMVHDZWSFQSQP-VBNZEHGJSA-N

> <FORMULA>
C16H23NO

> <MOLECULAR_WEIGHT>
245.3599

> <EXACT_MASS>
245.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972758592332126

> <JCHEM_AVERAGE_POLARIZABILITY>
28.55528896172712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,15S)-15-amino-1-methyltricyclo[7.5.1.0^{2,7}]pentadeca-2,4,6-trien-4-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.2300964295828267

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.4267969916631

> <JCHEM_PKA_STRONGEST_BASIC>
9.665920776075334

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
74.19019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01209

> <SECONDARY_ACCESSION_NUMBERS>
APRD00912

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dezocine

> <SYNONYMS>
(−)-13β-amino-5,6,7,8,9,10,11α,12-octahydro-5α-methyl-5,11-methanobenzocyclodecen-3-ol; Dezocina; Dezocine; Dezocinum

$$$$