4MF
  Mrv0541 02241213122D          

 25 27  0  0  0  0            999 V2000
    0.5601   -3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -2.5852    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4374   -0.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1048   -0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    0.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8322    0.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    3.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  1  0  0  0
  8 10  1  0  0  0  0
  8  9  1  1  0  0  0
  8 24  1  6  0  0  0
 10 11  1  0  0  0  0
 11 13  1  6  0  0  0
 11 12  1  0  0  0  0
 11 25  1  1  0  0  0
 13 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07116

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=C(C)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1

> <INCHI_KEY>
UXXYPWCUINVUHL-BFHYXJOUSA-N

> <FORMULA>
C14H18NO6P

> <MOLECULAR_WEIGHT>
327.2696

> <EXACT_MASS>
327.087173825

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9169901260177622

> <JCHEM_AVERAGE_POLARIZABILITY>
31.444408436052683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(4-methyl-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.8025500883333332

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257785941552578

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2319680632568932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2446983035277674

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
78.14420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE

$$$$