447426
  -OEChem-12081911583D

 37 38  0     1  0  0  0  0  0999 V2000
    1.7511   -1.6596   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.7929    1.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448   -0.0197    0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    1.0795   -2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -3.1741    0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.4173   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    1.1537   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    3.8348    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -0.8304    0.6301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    1.5546    0.6263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -1.1263   -0.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    2.5120   -0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -0.5055    0.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1833   -0.3460    0.7612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6880   -0.6583    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.1850   -0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4251    0.2821    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.1143   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    1.0229   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -2.1356    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -2.2883   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.2856   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    2.7136    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.3681   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -1.2209    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -1.5642    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.1531    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -1.0967   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.9718   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    1.9594   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.6155   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.6714    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    0.8641    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -1.1877   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    0.0853   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    3.3391   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    0.2621   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 34  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)N([H])C2=C(N([H])C(=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
MIBROOURCUHKMD-RPDRRWSUSA-N

> <FORMULA>
C11H14N4O8

> <MOLECULAR_WEIGHT>
330.2509

> <EXACT_MASS>
330.081163444

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.893706769155987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,5,6,7,8-octahydropteridine-2,4,6,7-tetrone

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-4.777293309666666

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.738151756897999

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.92118600599088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788104471976

> <JCHEM_POLAR_SURFACE_AREA>
188.53

> <JCHEM_REFRACTIVITY>
79.6455

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin G

> <JCHEM_VEBER_RULE>
0

$$$$