Mrv0541 07221312502D          

 19 21  0  0  0  0            999 V2000
   -0.3545   -0.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -1.8317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -0.2100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    1.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00928

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2

> <INCHI_KEY>
ZTQZBABFEUDZFE-UHFFFAOYSA-N

> <FORMULA>
C15H15ClN2S

> <MOLECULAR_WEIGHT>
290.811

> <EXACT_MASS>
290.064446887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9975894976762645

> <JCHEM_AVERAGE_POLARIZABILITY>
30.75096806300892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloro-10H-phenothiazin-10-yl)propan-1-amine

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.719371911333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.616844313487075

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
83.687

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00928

> <NAME>
N-dedimethylchlorpromazine

> <UNII>
UWS2TA46B8

$$$$