9797017
  -OEChem-12031917313D

 31 30  0     1  0  0  0  0  0999 V2000
   -0.1202    1.0646    0.4134 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -1.6044   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -1.1416   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -0.1582    1.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -0.2815   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -2.0330    0.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    1.3746    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.0824    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3930    1.6074   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    1.5111   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -0.9737   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.1635   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -0.7373    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.2910    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.7522   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.9994    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.4771    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.6790   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.0902   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.9708   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    2.5853   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    1.4692   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    1.7464    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -1.1093    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.4331    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -2.1859   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    1.0068    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744    0.7992   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613   -0.2047    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.7912    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -2.2790    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  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
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=N)NCCSCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
MOLOJNHYNHBPCW-ZETCQYMHSA-N

> <FORMULA>
C8H17N3O2S

> <MOLECULAR_WEIGHT>
219.3

> <EXACT_MASS>
219.104147973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11275460196542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-2.710342899623365

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.148788721627488

> <JCHEM_PKA_STRONGEST_BASIC>
12.602647728497999

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
67.65480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$