SXO
  Mrv0541 02241214112D          

 32 31  0  0  0  0            999 V2000
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   -7.7417    0.0783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -0.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.5806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7935   -1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -0.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    0.2019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747    0.0024    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  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9  7  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08586

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1

> <INCHI_KEY>
JIQRMRIKUIPMRV-QGZVFWFLSA-N

> <FORMULA>
C19H37N2O8PS

> <MOLECULAR_WEIGHT>
484.544

> <EXACT_MASS>
484.200823372

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7528335747493833

> <JCHEM_AVERAGE_POLARIZABILITY>
50.85772221840497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphonic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.1071389670000005

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817310492670642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7936872113841626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.012650870602437

> <JCHEM_POLAR_SURFACE_AREA>
162.26

> <JCHEM_REFRACTIVITY>
118.67749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08586

> <DRUG_GROUPS>
experimental

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

$$$$