SXH
  Mrv0541 02241214112D          

 30 29  0  0  0  0            999 V2000
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   -5.5993    0.1417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9652   -0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599   -0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.4986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6417   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.3247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    0.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  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
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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 26 25  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08585

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCC)C(C)(C)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1

> <INCHI_KEY>
KGMBPSVUBJAAEN-OAHLLOKOSA-N

> <FORMULA>
C17H33N2O8PS

> <MOLECULAR_WEIGHT>
456.491

> <EXACT_MASS>
456.169523244

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7528335739028051

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64151541345596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphonic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.21800163700000064

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8173104927769606

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7936872113841635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0126508706024335

> <JCHEM_POLAR_SURFACE_AREA>
162.26

> <JCHEM_REFRACTIVITY>
109.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate

$$$$