446475
  -OEChem-01102010493D

 35 34  0     1  0  0  0  0  0999 V2000
   -1.1595   -2.5853   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -2.1503    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    1.8475    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    0.0804   -0.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    0.5358    0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    0.5555   -0.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.2630    0.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    2.1641   -0.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.4104   -0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0534   -0.0717    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -1.0786   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    0.2497   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.7592    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.7860    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    1.2406    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    0.9632   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    0.9416   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.3591   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.0620    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.9394   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.0838   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -2.0909   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    1.4869   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    0.3111   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -0.7537    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -0.7801    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.5365   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    2.2622    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.1753    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.4690   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    1.6909    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -0.6543    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    0.6665    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    2.4849   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    2.7816   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1

> <INCHI_KEY>
OHWCFZJEIHZWMN-LURJTMIESA-N

> <FORMULA>
C9H18N4O4

> <MOLECULAR_WEIGHT>
246.2636

> <EXACT_MASS>
246.132805084

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008459999608030344

> <JCHEM_AVERAGE_POLARIZABILITY>
25.054826724218135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-5.457912936141726

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.499989270138008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7230974309979303

> <JCHEM_PKA_STRONGEST_BASIC>
12.146669858013876

> <JCHEM_POLAR_SURFACE_AREA>
148.53

> <JCHEM_REFRACTIVITY>
69.48169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-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

$$$$