Mrv0541 02231218132D          

 18 17  0  0  0  0            999 V2000
    7.8082    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05800

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC(=O)NCCSSCCNC(=O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)

> <INCHI_KEY>
WELIVEBWRWAGOM-UHFFFAOYSA-N

> <FORMULA>
C10H22N4O2S2

> <MOLECULAR_WEIGHT>
294.437

> <EXACT_MASS>
294.118417348

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9814568906923986

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70977703844225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-(2-{[2-(3-aminopropanamido)ethyl]disulfanyl}ethyl)propanamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.489304359333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.77876539738317

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.29614755728295

> <JCHEM_PKA_STRONGEST_BASIC>
9.425284739844242

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
78.2178

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05800

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alethine

> <SYNONYMS>
Beta alethine; Beta-alanyl cysteamine disulfide; Beta-alethine; Betathine

$$$$