Mrv0541 04191212182D          
 
 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -2.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  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
  3 18  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
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 20  2  0  0  0  0
 21 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06691

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

> <INCHI_KEY>
YECBIJXISLIIDS-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O

> <MOLECULAR_WEIGHT>
285.384

> <EXACT_MASS>
285.184112373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.003316338685125

> <JCHEM_AVERAGE_POLARIZABILITY>
32.892693790932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.043521151666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397449417684

> <JCHEM_POLAR_SURFACE_AREA>
28.6

> <JCHEM_REFRACTIVITY>
87.73810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06691

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Mepyramine

> <SYNONYMS>
Mepiramina; Mepyramine; N-(p-methoxybenzyl)-N',N'-dimethyl-N-(α-pyridyl)ethylenediamine; N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine; N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine; Pyranisamine; Pyrilamine

> <PRODUCTS>
A-Tan 12X Suspension; Acetaminophen 500mg Caffeine 60mg Pyrilamine maleate 15mg; Acetaminophen,Caffeine and Pyrilamine Maleate; Aldex D; Antitussive Decong Antihistamine Syr; Ara Menstrual Complete; Atrohist Pediatric; Babys Own Cough Syr; Bronchodex Fort-DM Syr; Bronchosirum Pour Enfants; Buscapina; C-Tanna 12D Suspension; Caldomine Dh Adulte; Caldomine Dh Enfant; Capron DM; Capron DMT; Centracol DM - Syr; Childrens DayClear Allergy Cough Chewables; Childrens PediaClear 8; Chlor-Tan A 12 Suspension; Codituss DM; Comfort-Time; Complete Menstrual Relief; Corzall Plus; Dayclear Allergy Relief; Dayclear Allergy Relief Chewables; Deconsal CT; Deconsal DM; Dextro Phenyl Pyril; Dolex Fem; Extra Strength Menstrual Complete; Extra Strength Multi-symptom Pms Relief; Extra Strength Tylenol Menstrual Caplets; FLO PMS Complete; Fem-prin; Glen PE; Green Guard Cramp Relief; HistaFlex; Hycomine; Hycomine-S; I D M Expectorant Tab; I.D.M. Solution; Idm Tab; Jack & Jill Cough Syrup; Kroger Allergy Relief; Leader Premenstrual; Lemon Time; Maximum Strength Menstrual Complete; Medi First PMS Relief; Medi First Plus PMS Relief; Menstrual Complete; Menstrual Complete Gelcaps; Menstrual Complete Maximum Strength; Menstrual Complete Pain Relief; Menstrual Pain Relief; Menstrual Pain Relief Maximum Strength; Menstrual Pain Relief Maximum Strength / Multi Symptom; Menstrual Pain Relief Maximum Strength, Multi-Symptom; Menstrual Relief; Menstrual Relief Extra Strength; Menstrual Relief Maximum Strength; Menstrual Relief Maximum Strength Multi Symptom; Menstrual Relief Multi-Symptom; Menstrual relief maximum strength; Midol; Midol Complete; Midol Complete Gelcaps; Midol Extra Strength Gelcaps; Midol Extra Strength Menstrual; Midol Extra Strength Pms; Midol Multi-symptom Caplets Extra Strength; Midol Multi-symptom Gelcap Extra Strength; Midol One; Midol Pms; Midol Pms Extra Strength Tab; Multi-Symptom Menstrual Pain Relief; Multi-Symptom PMS Formula; Multi-symptom Pms Relief; Multi-symptom Pms Relief Caplets; MyHist DM; Neo AC; Ninjacof; Ninjacof Cotton Candy Flavor- 16 oz; Ninjacof-A; Ninjacof-D; PMS FORMULA Maximum Strength; PMS Relief Extra Strength; PMS Relief Maximum Strength; Pamprin Extra Strength Caplets; Pamprin Multi-Symptom Maximum Strength; Pamprin Multisymptom Menstrual Pain Relief; Pamprin Pms Caplets; Pamprin Tab; Pharmacol DM Syr; Pharminicol DM Syrup; Poly Hist Dhc; Poly Hist Forte; Poly Hist Pd; Polytussin DM; Pre Menstrual relief maximum strength; Prefrin A Liq; Premsyn pms Premenstrual Pain Relief; Premsyn pms Premenstrual Syndrome Relief; Pro-chlo; Pro-clear Ac; Pro-red Ac; Pyrichlor PE; Pyril D; Pyril DM; Pyril Mal Phenyl HCl; Pyril Mal Phenyl HCl Dex HBr; Pyrilamine Maleate; Pyrilamine Maleate and Phenylephrine Hydrochloride; Pyrilamine-Phenylephrine; Ratio-theo-bronc; Relievol Pms Extra Strength Caplets; Relievol Pms Regular Strength Tablets; Reme Hist DM; Ru-hist Plus; Ru-hist-D; Ryna -12; Ryna -12 S; Rynesa 12S Suspension; Syncol; Tantacol DM Syr; Teen Midol Complete; Teen Pms Relief Complete Caplets; TexaClear; TexaClear Kids Allergy; Texaclear Fast Acting Allergy Relief; Thompson Cramp Relief; Trendar Pms Caplet; Trendar Pms Tablets; Triaminic Expectorant Dh Syrup; Triaminic Time Release Tab; Triaminicin Colds & Flu Caplets; Triplex DM; Trisulfaminic Sus; Trisulfaminic Tab; Tussaminic C Forte Syrup; Tussaminic C Pediatric Syrup; Tussaminic Dh Forte Syrup; Tussaminic Dh Pediatric Syrup; Unishield PMS Relief; VanaCof AC; VanaTab AC; Vanacof-8; Viravan P; Viravan PDM; Zotex-C; Zotex-D; menstrual pain relief Maximum strength

> <SALTS>
Mepyramine maleate; Mepyramine tannate

$$$$