4DI
  Mrv0541 02241213122D          

 11 10  0  0  0  0            999 V2000
   -2.0472    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.3371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    0.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07106

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)

> <INCHI_KEY>
UFYJLJINUGVUHO-UHFFFAOYSA-N

> <FORMULA>
C7H17N3S

> <MOLECULAR_WEIGHT>
175.295

> <EXACT_MASS>
175.114318249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9978619510749158

> <JCHEM_AVERAGE_POLARIZABILITY>
20.780393041599382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(carbamimidoylsulfanyl)butyl]dimethylamine

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.9056494629999999

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.652138888567585

> <JCHEM_POLAR_SURFACE_AREA>
53.11

> <JCHEM_REFRACTIVITY>
62.5576

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07106

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SKF-91488

> <SYNONYMS>
Homodimaprit

$$$$