543
  Mrv0541 02231214452D          

 22 25  0  0  0  0            999 V2000
    1.5842   -0.9947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    0.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    1.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -0.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236   -2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2819

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
QWGDMFLQWFTERH-UHFFFAOYSA-N

> <FORMULA>
C17H16ClN3O

> <MOLECULAR_WEIGHT>
313.781

> <EXACT_MASS>
313.098189856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.81716403494525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.077554494666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.825946769984718

> <JCHEM_POLAR_SURFACE_AREA>
36.86

> <JCHEM_REFRACTIVITY>
89.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoxapine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2819

> <NAME>
Amoxapine

> <CAS>
14028-44-5

> <SYNONYMS>
2-Chloro-11-(1-piperazinyl)dibenz(b,F)(1,4)oxazepine; Adisen; Amolife; Amoxan; Amoxapin; Amoxapina; Amoxapinum; Amoxepine; Asendin; Asendis; Défanyl; Demolox; Desmethylloxapin; Oxamine; Oxcap

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Adrenergic Uptake Inhibitor; Dopamine Antagonist; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Neurotransmitter Uptake Inhibitor; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

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