Mrv1909 11202021052D          

 34 37  0  0  0  0            999 V2000
   -4.0891    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    3.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    3.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    4.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    2.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    4.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -3.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -3.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -1.9738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -4.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.6413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2  3  1  0  0  0  0
  8 15  1  0  0  0  0
  3  6  2  0  0  0  0
 15 16  1  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 16 18  1  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  9  8  1  0  0  0  0
 17 20  1  0  0  0  0
  5  4  2  0  0  0  0
  9 10  2  0  0  0  0
  4  1  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 27  1  0  0  0  0
 24 30  2  0  0  0  0
 22 31  2  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003061

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(NC(Cl)=N2)C(=O)N(C)C1=O.CC(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S.C7H7ClN4O2/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h4-11,13H,12H2,1-3H3;1-2H3,(H,9,10)

> <INCHI_KEY>
YCXARMXCESBEDS-UHFFFAOYSA-N

> <FORMULA>
C24H27ClN6O2S

> <MOLECULAR_WEIGHT>
499.03

> <EXACT_MASS>
498.160473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000036343686136

> <JCHEM_AVERAGE_POLARIZABILITY>
32.40171014210061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
4.287570851666667

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.046575852890253

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.50489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promethazine teoclate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003061

> <NAME>
Promethazine teoclate

> <DRUG_DRUGBANK_ID>
DB01069

> <DRUG_NAME>
Promethazine

> <CAS_NUMBER>
17693-51-5

> <UNII>
S5PUP23U26

$$$$