41635
  -OEChem-09142222013D

 37 36  0     1  0  0  0  0  0999 V2000
   -3.0795   -0.6983   -0.0817 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -1.5485   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -2.2615    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.0754   -1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.4489    1.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.7596   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.3322   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    3.4660   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    2.5017    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.0525    0.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.9564   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -1.3688    0.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5096   -1.0098    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -2.2211   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -3.3150    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.0191   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    2.4291    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    2.9610   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.9341    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.2763    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -0.8419    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.0463   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -2.9199   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -1.2954   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.6664   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -4.0300    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -3.7754    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -3.1903    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -2.2506   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.8768    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    2.5099   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    3.0097    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    2.3598   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    3.9983   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -0.0228    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.4426   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    3.4565   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  9 19  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  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
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16966

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

> <INCHI_KEY>
XHFVGHPGDLDEQO-ZETCQYMHSA-N

> <FORMULA>
C9H18NO8P

> <MOLECULAR_WEIGHT>
299.216

> <EXACT_MASS>
299.077003542

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7499037994197075

> <JCHEM_AVERAGE_POLARIZABILITY>
26.547030550097283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4789411379999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.470966071472556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7927095950648988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.810585037587438

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
62.38400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$