446744
  -OEChem-10051721203D

 45 49  0     0  0  0  0  0  0999 V2000
    1.5932   -0.1156    0.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    0.7789    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.4171    2.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    0.1141    0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    1.2888   -1.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.9147   -1.9449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    0.6513   -0.8961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.3915    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.7078    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    0.2471    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -1.6481   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.9525   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.2120    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.6140   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.4982   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -2.4766    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    1.3001    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -2.9433   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.7708   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -3.7561    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    2.0992    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -3.9903   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    2.3344    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -0.3789    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    0.7398    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    0.1397    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    1.2941   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    0.6879   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    1.2863    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -0.3722    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.7963   -3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.1383   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -2.3632    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.1168    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -3.1483   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    1.9812   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -4.5652    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    2.5287    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -4.9810   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617    2.9570   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.8434    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    2.3080   -2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.5870   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126    1.0688   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532    0.2067   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  2  0  0  0  0
  3 24  1  0  0  0  0
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  4 28  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB08406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=C(CN3C4=CC=CC=C4C=CC4=CC=CC=C34)C=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)

> <INCHI_KEY>
NXCCIJQEAKMFGW-UHFFFAOYSA-N

> <FORMULA>
C21H17N7

> <MOLECULAR_WEIGHT>
367.4066

> <EXACT_MASS>
367.154543579

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.918789467986982e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47837581180826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}methyl)pteridine-2,4-diamine

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.152106276333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.657797980437305

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865528240739563

> <JCHEM_PKA_STRONGEST_BASIC>
1.805780716885982

> <JCHEM_POLAR_SURFACE_AREA>
106.83999999999999

> <JCHEM_REFRACTIVITY>
112.2179

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$