Mrv0541 07171217052D          
 
 17 17  0  0  1  0            999 V2000
   19.0837  -11.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3137  -11.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6396  -11.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0591  -12.5752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9871  -11.7982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2410  -12.5752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3035  -13.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -11.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9768  -13.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5567  -12.0529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8389  -11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1203  -12.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4051  -11.6369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6866  -12.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4051  -10.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9723  -11.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866  -12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  1  0  0  0
  6  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02321

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1

> <INCHI_KEY>
IQFWYNFDWRYSRA-OEQWSMLSSA-N

> <FORMULA>
C9H17NO6S

> <MOLECULAR_WEIGHT>
267.299

> <EXACT_MASS>
267.077657971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00322860152345672

> <JCHEM_AVERAGE_POLARIZABILITY>
26.332277208852396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.233186655917743

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.31516377364693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8022463307785992

> <JCHEM_PKA_STRONGEST_BASIC>
9.495582400043908

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
59.4888

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02321

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol

$$$$