777
  Mrv0541 02231215002D          

 24 26  0  0  1  0            999 V2000
    3.6957   -1.9664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
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 13 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00777

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3

> <INCHI_KEY>
UVOIBTBFPOZKGP-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.482

> <EXACT_MASS>
340.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9880565443507904

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61994442817261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.545754217333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.762646410391067

> <JCHEM_PKA_STRONGEST_BASIC>
8.917651797989683

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.53460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00777

> <SECONDARY_ACCESSION_NUMBERS>
APRD00339

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propiomazine

> <SYNONYMS>
10-(2-Dimethylaminopropyl)-2-propionylphenothiazine; 2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine; 3-Propionyl-10-dimethylaminoisopropylphenothiazine; Propiomazin; Propiomazina; Propiomazine; Propiomazinum

> <INTERNATIONAL_BRANDS>
Dorevan; Dorevane; Indorm; Largon; Propavan; Serentin

> <SALTS>
Propiomazine hydrochloride

$$$$