5227
  -OEChem-10051720563D

 28 27  0     0  0  0  0  0  0999 V2000
    2.2141    0.3823    0.9112 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.0593    0.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.8477    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -1.3554   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.2070   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6544   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    0.4756   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    0.0596   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -1.5010    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    0.4237    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -0.1347    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.7878   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.8406   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.4932   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    1.7341   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -0.0766    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.5440    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.0071   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.6171   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -1.9380    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -1.7516   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -2.0192    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -0.0739    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108    0.2540    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    1.4964    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.6660   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.7874    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -1.8843   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07106

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$