408
  Mrv0541 02231214392D          

 23 26  0  0  0  0            999 V2000
    1.5841   -1.1304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    1.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
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 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00408

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

> <INCHI_KEY>
XJGVXQDUIWGIRW-UHFFFAOYSA-N

> <FORMULA>
C18H18ClN3O

> <MOLECULAR_WEIGHT>
327.808

> <EXACT_MASS>
327.11383992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5994762153051112

> <JCHEM_AVERAGE_POLARIZABILITY>
34.985651993866476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.4606024319999995

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.175142289779229

> <JCHEM_POLAR_SURFACE_AREA>
28.07

> <JCHEM_REFRACTIVITY>
95.11110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00408

> <SECONDARY_ACCESSION_NUMBERS>
APRD00574

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loxapine

> <SYNONYMS>
2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine; Loxapina; Loxapine; Loxapinum; Oxilapine

> <PRODUCTS>
Adasuve; Apo-loxapine; Dom-loxapine Tablets 10mg; Dom-loxapine Tablets 25mg; Dom-loxapine Tablets 50mg; Dom-loxapine Tablets 5mg; Loxapac - Tab 10mg; Loxapac - Tab 50mg; Loxapac - Tab 5mg; Loxapac Im; Loxapac Inj 50mg/ml; Loxapac Oral Concentrate-liq 25mg/ml; Loxapac Orl Conc 25mg/ml; Loxapac Tab 10mg; Loxapac Tab 25mg; Loxapac Tab 50mg; Loxapac Tab 5mg; Loxapac Tablets - 25 mg; Loxapine; Loxapine Hydrochloride Im Injection 50mg/ml; Loxapine Hydrochloride Oral Concentrate 25mg/ml; Loxapine Succinate; Loxapine Succinate Tablets 10mg; Loxapine Succinate Tablets 25mg; Loxapine Succinate Tablets 5 mg; Loxapine Succinate Tablets 50mg; Loxapine-10; Loxapine-25; Loxapine-5; Loxapine-50; Loxitane; PHL-loxapine; PMS-loxapine; Xylac

> <INTERNATIONAL_BRANDS>
Cloxazepine; Lopac; Losagen; Loxapac; Rosup

> <SALTS>
Loxapine hydrochloride; Loxapine succinate

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