3080768
  -OEChem-01172013413D

 40 40  0     1  0  0  0  0  0999 V2000
    0.8878    0.8254   -1.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -1.9589    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    2.4652   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    2.6795    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -2.9159    1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -2.7920   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.0770    0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    1.1078    0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -3.4279   -0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    0.9092    0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3556    2.2836    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    2.3227   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.8874   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    0.9328   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.3080    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.1881   -0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4567   -0.1854   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220   -2.0105   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -0.9486    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    2.1706    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -2.3021    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    0.4863    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    2.3457    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    3.1124    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    3.0389    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    2.5977   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.7250    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.5949   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.1727    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    1.6332   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.0637   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -0.8118   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -1.7270    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -1.7526   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -0.3590    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -1.1119    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -3.9525   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -3.6804    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    3.1138   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -3.7859    1.0431 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
  3 39  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 40  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
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  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
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05633

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$