3290
  Mrv0541 02231214392D          

 22 24  0  0  1  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    1.2018    0.0000 N   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
    4.3818    0.4098    0.0000 C   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
    5.0677    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.5979    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
    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
    5.0677    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.3899    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
    5.0899   -0.7509    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
    1.5841   -1.1580    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
    1.5841   -1.9830    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
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 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00392

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3

> <INCHI_KEY>
CDOZDBSBBXSXLB-UHFFFAOYSA-N

> <FORMULA>
C19H24N2S

> <MOLECULAR_WEIGHT>
312.472

> <EXACT_MASS>
312.166019468

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9974995942069923

> <JCHEM_AVERAGE_POLARIZABILITY>
36.343471237853095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.001186761000001

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.600902231194752

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
98.00210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00392

> <SECONDARY_ACCESSION_NUMBERS>
APRD00729

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Profenamine

> <SYNONYMS>
10-(2-diethylaminopropyl)phenothiazine; 10-[2-(diethylamino)-1-propyl]phenothiazine; 10-[2-(diethylamino)-2-methylethyl]phenothiazine; 10-[2-(diethylamino)propyl]phenothiazine; 2-diethylamino-1-propyl-N-dibenzoparathiazine; Ethopropazine; N,N-diethyl-1-(10H-phenothiazin-10-yl)-2-propanamine; N,N-diethyl-α-methyl-10H-phenothiazine-10-ethanamine; Profenamina; Profenamine; Profénamine; Profenaminum

> <PRODUCTS>
Parsitan 50

> <INTERNATIONAL_BRANDS>
Dibutil; Parkin; Parsidol; Parsitan

> <SALTS>
Ethopropazine hydrochloride

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