Mrv0541 06171411452D          

 34 38  0  0  0  0            999 V2000
    7.9731   -6.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604   -5.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -4.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.3914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2275   -4.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -3.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987   -4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -3.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  6  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 22  7  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  2  0  0  0  0
 25  8  2  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29 24  1  0  0  0  0
 30 27  2  0  0  0  0
 31 15  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 28  1  0  0  0  0
 33 18  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09003

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=N)C1(CCN(CCCN2C3=CC=CC=C3CCC3=C2C=C(Cl)C=C3)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)

> <INCHI_KEY>
QAZKXHSIKKNOHH-UHFFFAOYSA-N

> <FORMULA>
C28H37ClN4O

> <MOLECULAR_WEIGHT>
481.073

> <EXACT_MASS>
480.265589533

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.076945672751223

> <JCHEM_AVERAGE_POLARIZABILITY>
55.32459578635134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1'-(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-[1,4'-bipiperidine]-4'-carboximidic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
2.8250862324571333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.957962275210851

> <JCHEM_PKA_STRONGEST_BASIC>
13.069759768363621

> <JCHEM_POLAR_SURFACE_AREA>
53.80000000000001

> <JCHEM_REFRACTIVITY>
151.88669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clocapramine

> <SYNONYMS>
Clocapramina; Clocapramine; Clocapraminum

> <SALTS>
Clocapramine hydrochloride

$$$$