Mrv1652302241718332D          

 29 30  0  0  0  0            999 V2000
   -1.5307   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    0.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002340

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN(CC#C)CC1=CC2=CC=CC=C2OC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO.C4H4O4/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19;5-3(6)1-2-4(7)8/h1,4-11,13H,12,14H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
SQAZQLMBEHYFJA-BTJKTKAUSA-N

> <FORMULA>
C23H21NO5

> <MOLECULAR_WEIGHT>
391.423

> <EXACT_MASS>
391.14197278

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
31.001107448711508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; methyl({2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl}methyl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.7955812470000003

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.3146381743955295

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.05930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; methyl({2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-ylmethyl})prop-2-yn-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002340

> <NAME>
Omigapil maleate

> <DRUG_DRUGBANK_ID>
DB12879

> <DRUG_NAME>
Omigapil

> <CAS_NUMBER>
200189-97-5

> <UNII>
3Q69BFZ4OP

$$$$