Mrv1652310201622502D          

 21 22  0  0  1  0            999 V2000
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    2.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    2.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11821

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(=O)N1C[C@@H](C[C@H]1C(O)=O)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1

> <INCHI_KEY>
BIZKIHUJGMSVFD-MNOVXSKESA-N

> <FORMULA>
C14H17N3O4

> <MOLECULAR_WEIGHT>
291.307

> <EXACT_MASS>
291.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.068000286351776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-3.2580208946940323

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.079716686857715

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.316643881777726

> <JCHEM_PKA_STRONGEST_BASIC>
8.132357903146731

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
74.0796

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11821

> <SECONDARY_ACCESSION_NUMBERS>
DB06340

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Danegaptide

> <SYNONYMS>
Danegaptide

$$$$