9817550
  -OEChem-11111916383D

 33 36  0     0  0  0  0  0  0999 V2000
   -0.9996    2.9428   -0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.6391    0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    1.6163    0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -2.8133    0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9993   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -0.2704    0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.4766   -0.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.4958    1.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.1287   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.7359    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -0.0434   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.1101   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.5192    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    2.5350   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.1920   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -2.5084   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    3.4696    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    2.9630    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -3.2747    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.2473   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.3916   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.4102    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    1.3729    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -2.9489   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    4.5351    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    3.5963    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.3540    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.1827   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4825   -0.0419   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -0.4445   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -0.6005    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -0.4500    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
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  3 23  1  0  0  0  0
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  4 19  1  0  0  0  0
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  5 30  1  0  0  0  0
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  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
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 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08694

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC(=N1)C1=C2C=CN=C(N)N2C2=NC=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)

> <INCHI_KEY>
RTHKPHCVZVYDFN-UHFFFAOYSA-N

> <FORMULA>
C14H11N7O

> <MOLECULAR_WEIGHT>
293.2834

> <EXACT_MASS>
293.102508009

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.1051772247288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.09125729400000003

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.458695366549925

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.810104367841143

> <JCHEM_PKA_STRONGEST_BASIC>
4.469741675628833

> <JCHEM_POLAR_SURFACE_AREA>
128.24

> <JCHEM_REFRACTIVITY>
82.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$