39981
  -OEChem-12201913363D

 26 25  0     1  0  0  0  0  0999 V2000
   -3.5272   -0.1997   -0.0900 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.2127    1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   -0.9819   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.7012    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    2.5354   -0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    1.1968    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.5965    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -2.5880   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -2.2975    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.0681   -0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.5009    0.2261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8836   -0.3475   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.3261   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    0.2069    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.9717   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.8240    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.4029    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -0.0290    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.2134   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.2909   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.2308   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -1.3777   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -1.3115    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -1.0369   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    3.4841   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -3.5463   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03459

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H](CC(O)=O)C(O)=O)C(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1

> <INCHI_KEY>
ZZKNRXZVGOYGJT-VKHMYHEASA-N

> <FORMULA>
C6H10NO8P

> <MOLECULAR_WEIGHT>
255.1193

> <EXACT_MASS>
255.014402813

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.098809627825807

> <JCHEM_AVERAGE_POLARIZABILITY>
19.815665923158985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-phosphonoacetamido)butanedioic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.741082786666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4648963044985917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6507486718808886

> <JCHEM_POLAR_SURFACE_AREA>
161.23

> <JCHEM_REFRACTIVITY>
46.96680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$