Mrv1909 02062023172D          

 23 25  0  0  0  0            999 V2000
    0.0000   -3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -1.2946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19 16  1  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000625

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H

> <INCHI_KEY>
ZPMVNZLARAEGHB-UHFFFAOYSA-N

> <FORMULA>
C21H22ClN

> <MOLECULAR_WEIGHT>
323.859

> <EXACT_MASS>
323.144077416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9180564628327266

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01997842070902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine hydrochloride

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.382841646999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.049354685511974

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.17419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000625

> <NAME>
Cyproheptadine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00434

> <DRUG_NAME>
Cyproheptadine

> <CAS_NUMBER>
969-33-5

> <UNII>
0S9323MCT0

$$$$