Mrv0541 07091309152D          

 27 31  0  0  0  0            999 V2000
   -1.2993   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -6.4618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -0.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -3.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    1.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  2  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00404

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2

> <INCHI_KEY>
QFERKVDPWYTEPE-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5O2

> <MOLECULAR_WEIGHT>
387.863

> <EXACT_MASS>
387.14620268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.550508744697504

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02614188844889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-oxa-7,9,10-triazatricyclo[5.3.0.0^{2,4}]deca-1(10),5-dien-8-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.363574618999998

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044313417754

> <JCHEM_POLAR_SURFACE_AREA>
54.92

> <JCHEM_REFRACTIVITY>
103.9759

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00404

> <NAME>
triazolopyridinone epoxide

$$$$