Mrv0541 05041402312D          

 21 23  0  0  0  0            999 V2000
   -2.9772    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    3.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    4.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    5.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    4.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    2.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    4.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12879

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC#C)CC1=CC2=CC=CC=C2OC2=CC=CC=C12

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

> <INCHI_KEY>
QLMMOGWZCFQAPU-UHFFFAOYSA-N

> <FORMULA>
C19H17NO

> <MOLECULAR_WEIGHT>
275.3444

> <EXACT_MASS>
275.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6735930369630007

> <JCHEM_AVERAGE_POLARIZABILITY>
31.469495733499237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.3146381743955295

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.0593

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12879

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Omigapil

> <SYNONYMS>
Omigapil

> <SALTS>
Omigapil maleate

$$$$