Mrv1909 11232015352D          

 30 32  0  0  0  0            999 V2000
   -1.0202    3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    3.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    3.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.1986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  2  0  0  0  0
 24 27  2  0  0  0  0
 17 26  1  0  0  0  0
 18 22  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003065

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
IWAWCPZVTXCFKD-UHFFFAOYSA-N

> <FORMULA>
C23H27NO5S

> <MOLECULAR_WEIGHT>
429.53

> <EXACT_MASS>
429.160994147

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9043113950768482

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37922370175472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidine; 2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.492244676666665

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.975457780447228

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
101.1015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbocysteine lysine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003065

> <NAME>
Pizotifen malate

> <DRUG_DRUGBANK_ID>
DB06153

> <DRUG_NAME>
Pizotifen

> <CAS_NUMBER>
5189-11-7

> <UNII>
99O99YVR4C

$$$$