Mrv1909 09282118082D          

 11 11  0  0  0  0            999 V2000
   -0.3611    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.4217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00397

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3

> <INCHI_KEY>
DLNKOYKMWOXYQA-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.209

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957535508704913

> <JCHEM_AVERAGE_POLARIZABILITY>
16.99546146613676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.8852543346666666

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896164133633944

> <JCHEM_PKA_STRONGEST_BASIC>
9.370138989147625

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
44.9127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+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>
0

> <DRUGBANK_ID>
DB00397

> <SECONDARY_ACCESSION_NUMBERS>
APRD00457; DB09441

> <DRUG_GROUPS>
approved; vet_approved; withdrawn

> <GENERIC_NAME>
Phenylpropanolamine

> <SYNONYMS>
(+-)-Norephedrine; (+-)-Phenylpropanolamine; Fenilpropanolamina; Norephedrine; Phenylpropanolamin; Phenylpropanolamina; Phénylpropanolamine; Phenylpropanolamine; Phenylpropanolaminum; PPA

> <PRODUCTS>
Antitussive Decong Antihistamine Syr; Bronchodex D Cap; Bronchosirum Pour Enfants; Caldomine Dh Adulte; Caldomine Dh Enfant; Centracol DM - Syr; Chlor Tripolon Decongest Syr; Cold & Allergy Relief - Liq; Cold Decongestant Long Acting Cap; Cold Relief; Cold Relief DM; Contac Cold Capsules; Contac Cold Extra Strength Capsules; Contac Cough Cold and Flu Caplets; Contact C Src; Coricidin D Long Acting Tab; Coricidin D Tab; Coricidin Nd Tab; Coricidin Sinus Headache Tab; Corsym Suspension; Cough, Cold & Allergy Relief; Counteract Sinus and Allergy; Decongestant Antihistaminic Syrup; Dilotab; Dimetane Expectorant Liq; Dimetane Expectorant-C Syr; Dimetane Expectorant-DC Syr; Dimetapp Chewable Tablets; Dimetapp Children's Cold & Allergy Tablets; Dimetapp Children's Cold & Fever; Dimetapp Clear; Dimetapp Cold & Sinus; Dimetapp Cough & Cold Liqui-gels - Cap; Dimetapp Cough, Cold & Flu; Dimetapp DM Elixir; Dimetapp DM Tab; Dimetapp Elixir; Dimetapp Extentabs; Dimetapp Liqui-gels Cap; Dimetapp Oral Infant Drops; Dimetapp Tab; Dimetapp-C Syr; Dristan Capsules; Emercidin D Tab; Emertabs Tab; Entex LA; Entex LA Tablets Srt; Extra Strength Contac C - Src; Hycomine; Oradrine 2 Tab; Oradrine Tablets; Ornade AF Liquid; Ornade AF Spansule Src; Ornade DM 10 Liq; Ornade DM 15 Liq; Ornade DM 30 Liq; Ornade Expectorant Cough Formula; Ornade Liquid; Ornade Spansule Src; Pharmacol DM Syr; Pharmetapp Elixir; Pharminicol DM Syrup; Sine Off Nd Extra Strength Caplet; Sine-off Allergy Tab; Sine-off N.D. Tab; Sine-off N.D. Tablet; Sinutab Sa Tab; Tantacol DM Syr; Tantapp Elixir; Tavist-D Tablets; Triaminic Cold and Allergy Syrup; Triaminic DM Daytime Syr; Triaminic Expectorant Dh Syrup; Triaminic Time Release Tab; Triaminicin Colds & Flu Caplets; Trisulfaminic Sus; Trisulfaminic Tab; Tussaminic C Forte Syrup; Tussaminic C Pediatric Syrup; Tussaminic Dh Forte Syrup; Tussaminic Dh Pediatric Syrup

> <INTERNATIONAL_BRANDS>
Acutrim; Boxogetten; Dexatrim; Disudrin; Naldec; Nasadec; Nasathera; Propagest; Recatol mono; Rhindecon; Rinexin

> <SALTS>
Phenylpropanolamine hydrochloride

$$$$