5287706
  -OEChem-01032016573D

 34 33  0     1  0  0  0  0  0999 V2000
   -4.4924    0.5307    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    0.0518   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    0.4371   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -1.8595   -0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.1239   -0.2484 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4472    2.1729    0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.4188    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.6665   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.1205    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3008    1.3642   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -0.1380    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    0.8401   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    0.2018   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -1.0432   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -1.5613    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.0394    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.1790    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    0.2210   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    1.4211   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -1.8362    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    2.1306   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.8359    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -0.5436   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -2.5003   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -1.2224   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -1.0818   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.9197   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.6417    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    2.4829    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    2.8841    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    1.1658    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -1.5466   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955   -2.4679    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715   -1.0962    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB03892

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZPQWZDPOLXVMOU-ZETCQYMHSA-O/SDF?record_type=3d

> <SMILES>
N[C@@H](CCC\[NH+]=C(/N)NCC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1

> <INCHI_KEY>
ZPQWZDPOLXVMOU-ZETCQYMHSA-O

> <FORMULA>
C9H19N4O2

> <MOLECULAR_WEIGHT>
215.2728

> <EXACT_MASS>
215.150800872

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9924966698040941

> <JCHEM_AVERAGE_POLARIZABILITY>
23.683628419660852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[(4S)-4-amino-4-carboxybutyl]({amino[(prop-2-en-1-yl)amino]methylidene})azanium

> <JCHEM_LOGP>
-2.223920068901293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3414554257827884

> <JCHEM_PKA_STRONGEST_BASIC>
12.017917437561442

> <JCHEM_POLAR_SURFACE_AREA>
115.33999999999999

> <JCHEM_REFRACTIVITY>
68.78250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$