Marvin  10140816142D          

 23 26  0  0  0  0            999 V2000
   -0.4125    1.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    1.0875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    2.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    3.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 23  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 15 12  2  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 22 17  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <ID>
CHEBI:50841

> <NAME>
loxapine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:50839; CHEBI:6548

> <SYNONYM>
oxilapine; Loxapine; 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine

> <IUPAC_NAME>
2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine

> <INN>
loxapinum; loxapine; loxapina

> <BRAND_NAME>
Cloxazepine

> <FORMULA>
C18H18ClN3O

> <MASS>
327.80784

> <MONOISOTOPIC_MASS>
327.11384

> <CHARGE>
0

> <SMILES>
CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12

> <INCHI>
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

> <INCHIKEY>
XJGVXQDUIWGIRW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
626753

> <CAS_REGISTRY_NUMBER>
1977-10-2

> <CHEMIDPLUS>
1977-10-2

> <DRUGBANK_ACCESSION>
DB00408

> <KEGG_COMPOUND_ACCESSION>
C07104

> <KEGG_DRUG_ACCESSION>
D02340

> <LINCS_ACCESSION>
LSM-2881

> <NIST_CHEMISTRY_WEBBOOK>
1977-10-2

> <WIKIPEDIA_ACCESSION>
Loxapine

$$$$