Mrv0541 02231215362D          

 23 25  0  0  0  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01614

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3

> <INCHI_KEY>
NOSIYYJFMPDDSA-UHFFFAOYSA-N

> <FORMULA>
C19H22N2OS

> <MOLECULAR_WEIGHT>
326.456

> <EXACT_MASS>
326.145284026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922881060391582

> <JCHEM_AVERAGE_POLARIZABILITY>
37.168175407588336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.488603084666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.055947413720137

> <JCHEM_PKA_STRONGEST_BASIC>
9.109476737149373

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
99.35430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01614

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Acepromazine

> <SYNONYMS>
1-[10-(3-dimethylamino-propyl)-10H-phenothiazin-2-yl]-ethanone; 10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone; 10-(3-dimethylaminopropyl)phenothiazine-3-ethylone; Acepromazina; Acepromazine; Acepromazinum; Acetazine; Acetopromazine; Acetylpromazine

> <INTERNATIONAL_BRANDS>
Concentrat vo34

> <SALTS>
Acepromazine maleate

$$$$