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
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  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
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2779

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
34.985659606226186

> <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[9.4.0.0³,⁸]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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.175142290157757

> <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>
loxapine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2779

> <NAME>
Loxapine

> <CAS>
1977-10-2

> <SYNONYMS>
2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine; Adasuve; Cloxazepine; Lopac; Losagen; Loxapac; Loxapina; Loxapinum; Loxitane; oxilapine; Rosup

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Synthetic Compound

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