C8C
  Mrv0541 02241213292D          

 19 21  0  0  0  0            999 V2000
   41.1222   26.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4078   26.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6933   28.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9788   27.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9788   26.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2644   26.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2644   25.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5499   25.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5499   24.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8354   24.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1209   24.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3363   24.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8514   24.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3363   25.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1209   25.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8354   25.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6933   26.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4078   27.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6933   29.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07535

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(CCC2=CC3=C(C=CN3)C=C2)=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)

> <INCHI_KEY>
VRAZIAJSKFRSIP-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O

> <MOLECULAR_WEIGHT>
254.2872

> <EXACT_MASS>
254.11676109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06668723417987064

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36504751717363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-[2-(1H-indol-6-yl)ethyl]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.616266915666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.589424882912887

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.145730170477472

> <JCHEM_PKA_STRONGEST_BASIC>
2.599784597460144

> <JCHEM_POLAR_SURFACE_AREA>
83.27000000000001

> <JCHEM_REFRACTIVITY>
74.27409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07535

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one

$$$$