Mrv1909 09282118052D          

 20 23  0  0  0  0            999 V2000
   -0.0041    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    0.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
  8 10  1  0  0  0  0
  7  4  1  0  0  0  0
 14 13  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06216

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC2C(C1)C1=C(OC3=CC=C(Cl)C=C23)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3

> <INCHI_KEY>
VSWBSWWIRNCQIJ-UHFFFAOYSA-N

> <FORMULA>
C17H16ClNO

> <MOLECULAR_WEIGHT>
285.77

> <EXACT_MASS>
285.0920418

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6629908645118223

> <JCHEM_AVERAGE_POLARIZABILITY>
30.83476450331417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7,9,11,15,17-hexaene

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.7246065736666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.29386587049297

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
81.64990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06216

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Asenapine

> <SYNONYMS>
Asenapina; Asenapine

> <PRODUCTS>
Asenapine; Asenapine Maleate; Saphris; Secuado; Sycrest

> <SALTS>
Asenapine maleate

$$$$