Marvin  12140913512D          

 22 25  0  0  0  0            999 V2000
    5.5713   -9.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -8.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -7.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -7.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -9.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781   -7.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -8.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -8.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -8.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573   -7.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -7.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -8.5333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1970  -10.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701  -10.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566  -10.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701  -11.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970  -11.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105  -10.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <ID>
CHEBI:2675

> <NAME>
amoxapine

> <DEFINITION>
A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position.

> <STAR>
3

> <SYNONYM>
Desmethylloxapin; 2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine

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

> <INN>
amoxapinum; amoxapine; amoxapina

> <FORMULA>
C17H16ClN3O

> <MASS>
313.78100

> <MONOISOTOPIC_MASS>
313.09819

> <CHARGE>
0

> <SMILES>
Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1

> <INCHI>
InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

> <INCHIKEY>
QWGDMFLQWFTERH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
832057

> <CAS_REGISTRY_NUMBER>
14028-44-5

> <CHEMIDPLUS>
14028-44-5

> <DRUGBANK_ACCESSION>
DB00543

> <KEGG_DRUG_ACCESSION>
D00228

> <LINCS_ACCESSION>
LSM-2021

> <NIST_CHEMISTRY_WEBBOOK>
14028-44-5

> <WIKIPEDIA_ACCESSION>
Amoxapine

> <PUBMED_CITATION>
24134630

$$$$