5546
  -OEChem-10051719133D

 30 32  0     0  0  0  0  0  0999 V2000
    0.0042    0.7200    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -1.8805   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -1.1027   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -2.6905   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.7967    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.3172    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.3251    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.4480   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.0233    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.8589   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -1.6103   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4525   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.1923   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.1917    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.0407    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.5285   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.5278    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.6962   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.0653   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.0644    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    0.6596   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.6585    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.9579   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -3.6210    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -2.5721   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    3.5218   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.9968   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    0.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.2774   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00384

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FNYLWPVRPXGIIP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

> <INCHI_KEY>
FNYLWPVRPXGIIP-UHFFFAOYSA-N

> <FORMULA>
C12H11N7

> <MOLECULAR_WEIGHT>
253.2626

> <EXACT_MASS>
253.107593387

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011154053053842188

> <JCHEM_AVERAGE_POLARIZABILITY>
25.90215754141123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-phenylpteridine-2,4,7-triamine

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.1145714720000002

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.534157164590276

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.876224904751819

> <JCHEM_PKA_STRONGEST_BASIC>
1.8558374088746836

> <JCHEM_POLAR_SURFACE_AREA>
129.62

> <JCHEM_REFRACTIVITY>
75.12590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$