Mrv1909 01072121122D          

 22 24  0  0  0  0            999 V2000
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20  3  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01627

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2S(=O)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)22(21)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
QEPPAOXKZOTMPM-UHFFFAOYSA-N

> <FORMULA>
C17H19ClN2OS

> <MOLECULAR_WEIGHT>
334.86

> <EXACT_MASS>
334.0906621

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997994832467451

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06381644885022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-10-[3-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one

> <JCHEM_LOGP>
3.1608581853333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.696976957504406

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
95.12800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01627

> <NAME>
Opromazine

> <CAS_NUMBER>
969-99-3

> <UNII>
016U10PN9N

$$$$