434
  Mrv0541 02231214402D          

 22 25  0  0  0  0            999 V2000
    4.0285   -1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2790

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N/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

> <INCHI_KEY>
JJCFRYNCJDLXIK-UHFFFAOYSA-N

> <FORMULA>
C21H21N

> <MOLECULAR_WEIGHT>
287.3981

> <EXACT_MASS>
287.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16864145048664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.382841646999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.049354685511974

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.17420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
periactin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2790

> <NAME>
Cyproheptadine

> <CAS>
129-03-3

> <SYNONYMS>
1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine; 1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine; 4-(5-Dibenzo(a,D)cyclohepten-5-ylidine)-1-methylpiperidine; 4-(5H-Dibenzo(a,D)cyclohepten-5-ylidene)-1-methylpiperidine; 4-Dibenzo[a,D]cyclohepten-5-ylidene-1-methyl-piperidine; 5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene; Apeplus; Apitup; Axoprol; Biohept; Ciplactin; Cipractine; Ciproheptadina; Ciprovit; Ciptadine; Cyheptine; Cyllermin; Cyproheptadin; Cyproheptadinum; Dihexazin; Glutodina; Periactin; Periactine; Periatin; Reactin

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Gastrointestinal Agent; Serotonin Antagonist; Anti-Allergic Agent; Histamine H1 Antagonist; Antihistamine Derivative; Antipruritic; Metabolite; Synthetic Compound

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