449098
  -OEChem-12211921553D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.7041   -0.4323    0.5952 P   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3194   -0.5018   -0.2916 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.3979    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.2108   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    0.6231    0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.6228    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -1.3858   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.2259    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -3.8255   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -1.4191   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4642    0.5446   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -1.2995    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    0.0395    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -1.5918   -0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    0.3852   -0.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    3.0062   -0.6717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2032    2.2259    0.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0855    2.0789   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    1.3909    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8728    1.3130   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -0.2390    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -0.9901    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -2.2748   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -2.6532   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.2806   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.8765    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.3571   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    2.5919   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    1.9666    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    0.5945   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    1.9190   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    4.7598    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.7377    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383   -1.8168   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -3.0531   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.9495   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -2.0204   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778   -2.0571   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889    0.2269   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 37  1  0  0  0  0
  9 24  2  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(P(O)(O)=O)P(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
COFNIXBQVWFHTR-SHYZEUOFSA-N

> <FORMULA>
C9H15N3O10P2

> <MOLECULAR_WEIGHT>
387.177

> <EXACT_MASS>
387.023266739

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.789255246595953

> <JCHEM_AVERAGE_POLARIZABILITY>
30.687786460798296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]phosphonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.789129192999999

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3961536090755735

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0643825178721722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240321944393363

> <JCHEM_POLAR_SURFACE_AREA>
194.95999999999998

> <JCHEM_REFRACTIVITY>
74.75049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$