Mrv0541 02231218152D          

 28 30  0  0  1  0            999 V2000
    5.3939    1.6094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    3.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    9.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    7.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    9.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    8.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    4.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    7.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    8.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    7.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06216

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=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>
InChIKey=GMDCDXMAFMEDAG-BTJKTKAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.90320913111734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
401.103000462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20ClNO5

> <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(12),8,10,15,17-hexaene

> <JCHEM_LOGP>
3.7246065736666667

> <JCHEM_MASS>
401.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.293865870488503

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
81.64990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06216

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Asenapine

> <BRANDS>
Saphris ; Sycrest 

> <SALTS>
Asenapine Maleate 

$$$$