4858
  Mrv0541 02241214022D          

 22 24  0  0  0  0            999 V2000
    8.4961   -1.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -1.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08348

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)

> <INCHI_KEY>
UYJZZVDLGDDTCL-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2

> <MOLECULAR_WEIGHT>
295.3358

> <EXACT_MASS>
295.132076803

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5902154974338563

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10436169814443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.868319023333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.406661089782704

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.477721706003567

> <JCHEM_PKA_STRONGEST_BASIC>
7.1584478978116355

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
88.96170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE

$$$$