Mrv0541 07221312502D          

 20 22  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
   -1.0719   -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   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -1.8318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.2100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.6196    0.0000 C   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
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00825

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3

> <INCHI_KEY>
YHFXGBOUSIKGMZ-UHFFFAOYSA-N

> <FORMULA>
C16H17ClN2S

> <MOLECULAR_WEIGHT>
304.838

> <EXACT_MASS>
304.080096951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990430863667545

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70738132238864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-10H-phenothiazin-10-yl)propyl](methyl)amine

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.151952305

> <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>
10.018711476349687

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
88.4616

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00825

> <NAME>
demonomethylchlorpromazine

> <UNII>
O1G7LW1I5H

$$$$