441123
  -OEChem-12161918473D

 32 32  0     1  0  0  0  0  0999 V2000
   -2.9901    1.9631   -1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -3.0127   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -1.7732    0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    0.5124    0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.1951    0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    0.1239    1.6272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    0.0512   -0.6041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.6929   -0.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6678    0.8772    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    2.1768    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.8295   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.6042   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.3336   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.8486    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.1926   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    0.1267    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.6341   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    1.0146    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    0.2268    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    3.0939    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.3035    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -0.9027    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.7620   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.3839   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.2844   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.7395   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    1.0339   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -3.7591    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    0.1753    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    0.0721    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    0.0018   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    0.0397   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02475

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1

> <INCHI_KEY>
UYADDEKIZFRINK-LURJTMIESA-N

> <FORMULA>
C9H16N4O3

> <MOLECULAR_WEIGHT>
228.2483

> <EXACT_MASS>
228.122240398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001155102301804754

> <JCHEM_AVERAGE_POLARIZABILITY>
23.314551064736584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.1530504483804926

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.512548836735964

> <JCHEM_PKA_STRONGEST_BASIC>
12.228067371133642

> <JCHEM_POLAR_SURFACE_AREA>
119.50999999999999

> <JCHEM_REFRACTIVITY>
66.40390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

$$$$