ZMA
  Mrv0541 02241214182D          

 25 28  0  0  0  0            999 V2000
    3.0695    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08770

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

> <INCHI_KEY>
PWTBZOIUWZOPFT-UHFFFAOYSA-N

> <FORMULA>
C16H15N7O2

> <MOLECULAR_WEIGHT>
337.336

> <EXACT_MASS>
337.128722759

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005599000016893691

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4425143913599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.9265151726666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.006324392926619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.24939234360891

> <JCHEM_PKA_STRONGEST_BASIC>
1.4803695212068024

> <JCHEM_POLAR_SURFACE_AREA>
127.39

> <JCHEM_REFRACTIVITY>
116.24300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol

$$$$