36054
  -OEChem-12031918153D

 33 33  0     1  0  0  0  0  0999 V2000
    1.2057    1.4180   -0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    0.1294    0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -0.4838    0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    0.2272   -1.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    0.7209    0.5142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5806   -0.6531    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.7460    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -1.4811   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.8825   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    0.6286   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.5234    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    0.6221   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.0231   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.3578    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.0433    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -0.5269    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -2.0088   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.6494    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.8570   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -2.4457   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.1450    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   -1.3517   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.9084    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.8564   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    1.3743    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    2.5597    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    2.3508   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.0360   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    1.6190   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.7133    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135   -0.6091    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    0.0716   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.5739   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13604

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NCC1CCCCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)

> <INCHI_KEY>
ZCVAIGPGEINFCX-UHFFFAOYSA-N

> <FORMULA>
C9H20N4

> <MOLECULAR_WEIGHT>
184.287

> <EXACT_MASS>
184.16879666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.881921466121874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(azocan-2-yl)methyl]guanidine

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.4756375006666663

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.397668835997631

> <JCHEM_POLAR_SURFACE_AREA>
73.92999999999999

> <JCHEM_REFRACTIVITY>
64.372

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$