1615
  Mrv0541 02231215362D          

 23 25  0  0  1  0            999 V2000
    3.6958   -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
    3.6958   -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
    3.6958    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -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
    2.3240    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -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
    5.0899   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9939    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
    5.8075   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -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
    6.4920   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -0.7565    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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  2  0  0  0  0
 15 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
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01615

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3

> <INCHI_KEY>
XLOQNFNTQIRSOX-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>
0.988063218677193

> <JCHEM_AVERAGE_POLARIZABILITY>
36.79145089472448

> <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}ethan-1-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.845218370333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.055481459155065

> <JCHEM_PKA_STRONGEST_BASIC>
8.917897495505699

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
98.90770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01615

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aceprometazine

> <SYNONYMS>
10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone; Aceprometazina; Aceprometazine; Acéprométazine; Aceprometazinum; Acepromethazine

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