Mrv1572004221605572D          

 33 34  0  0  0  0            999 V2000
   -1.1804    2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -1.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    1.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    0.4663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 27  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001612

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2OS.C4H4O4/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;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
FQRHOOHLUYHMGG-BTJKTKAUSA-N

> <FORMULA>
C23H26N2O5S

> <MOLECULAR_WEIGHT>
442.53

> <EXACT_MASS>
442.156243119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
37.428408032679876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 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>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.0559473765781

> <JCHEM_PKA_STRONGEST_BASIC>
8.496976774291435

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
99.35429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ace; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001612

> <NAME>
Acepromazine maleate

> <DRUG_DRUGBANK_ID>
DB01614

> <DRUG_NAME>
Acepromazine

> <CAS_NUMBER>
3598-37-6

> <UNII>
37862HP2OM

$$$$