Mrv1909 01172018412D          

 24 24  0  0  0  0            999 V2000
   -0.1787   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -1.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    0.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3897    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2188   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -2.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -2.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
 16  8  1  6  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05633

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])CC(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O6/c13-6-9(16)15-5-1-2-8(15)11(19)14-7(12(20)21)3-4-10(17)18/h7-8H,1-6,13H2,(H,14,19)(H,17,18)(H,20,21)/t7-,8-/m0/s1

> <INCHI_KEY>
JJGBXTYGTKWGAT-YUMQZZPRSA-N

> <FORMULA>
C12H19N3O6

> <MOLECULAR_WEIGHT>
301.299

> <EXACT_MASS>
301.127385344

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1270514677950252

> <JCHEM_AVERAGE_POLARIZABILITY>
28.234601517419847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.917865520331592

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9305781437289298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.200515025906606

> <JCHEM_PKA_STRONGEST_BASIC>
7.831484803589273

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
69.07770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05633

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Glypromate

> <SYNONYMS>
Gly-pro-glu; Glycyl-prolyl-glutamic acid; GPE

$$$$