Mrv1909 09282118062D          

 28 30  0  0  0  0            999 V2000
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   -1.1937    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7312    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    0.8416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.5175    0.0000 O   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
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
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 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000010

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=C(Cl)C=C23)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
GMDCDXMAFMEDAG-BTJKTKAUSA-N

> <FORMULA>
C21H20ClNO5

> <MOLECULAR_WEIGHT>
401.84

> <EXACT_MASS>
401.103000462

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6629908645118223

> <JCHEM_AVERAGE_POLARIZABILITY>
30.834764503256014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 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>
2

> <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>
DBSALT000010

> <NAME>
Asenapine maleate

> <DRUG_DRUGBANK_ID>
DB06216

> <DRUG_NAME>
Asenapine

> <CAS_NUMBER>
85650-56-2

> <UNII>
CU9463U2E2

$$$$