Mrv1909 09282118022D          

 21 23  0  0  1  0            999 V2000
   -1.6277   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -1.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
 10  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00652

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3

> <INCHI_KEY>
VOKSWYLNZZRQPF-UHFFFAOYSA-N

> <FORMULA>
C19H27NO

> <MOLECULAR_WEIGHT>
285.431

> <EXACT_MASS>
285.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999999999677143

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97006457830938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.8936200460770922

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.42161974255917

> <JCHEM_PKA_STRONGEST_BASIC>
9.570601535132962

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
89.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00652

> <SECONDARY_ACCESSION_NUMBERS>
APRD01173

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Pentazocine

> <SYNONYMS>
Pentazocin; Pentazocina; Pentazocine; Pentazocinum

> <PRODUCTS>
Pentazocine HCl and Acetaminophen; Pentazocine HCl and Naloxone HCl; Pentazocine Hydrochloride and Acetaminophen; Pentazocine Hydrochloride and Naloxone Hydrochloride; Pentazocine and Naloxone; Pentazocine and naloxone; Pentazocine and naloxone hydrochlorides; TALWIN Nx; Talacen; Talwin; Talwin - Liq 30mg/ml

> <INTERNATIONAL_BRANDS>
Fortal; Fortral; Fortwin; Pangon; Pentagin; Sosegon; Stopain; Talwin PX

> <SALTS>
Pentazocine hydrochloride; Pentazocine lactate

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