Mrv1909 01102015362D          

 25 24  0  0  0  0            999 V2000
   -1.2932    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.2846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4225   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7221   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    0.9528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 21  2  1  1  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
 12  6  1  6  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB04276

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCC[NH+]=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1

> <INCHI_KEY>
QPQNJAXBPHVASB-QWRGUYRKSA-O

> <FORMULA>
C15H30N5O5

> <MOLECULAR_WEIGHT>
360.4292

> <EXACT_MASS>
360.224694095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016966883390115318

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56652683694101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-[(2S)-3-carboxy-2-hydroxypropanamido]-4-methylpentanamido]butyl}(diaminomethylidene)azanium

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-3.2318622590164767

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26729650278106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.945083619910696

> <JCHEM_PKA_STRONGEST_BASIC>
11.280734705695645

> <JCHEM_POLAR_SURFACE_AREA>
181.74

> <JCHEM_REFRACTIVITY>
101.66159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04276

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium

$$$$