5180213
  -OEChem-10051720033D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.6940    2.6734    2.1164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.8794   -1.3393 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1436   -1.9747    1.2153 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5079    0.5895   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -1.5340    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.5939   -1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -1.7226   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.0762    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -2.6927    2.3685 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.8016    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.2469    0.5767 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5962   -1.6287    1.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.6920   -2.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    2.3666   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    2.6016    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.9937    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    2.7965   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    0.5104    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.3809    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    2.2279   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    1.4773   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -0.0768   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -0.2886    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -1.4532   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -2.1776    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -3.6569    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.4258    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    2.5339   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    3.4912    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    3.2631   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.3337    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.2555   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    3.0215   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    2.3004   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643    1.6753   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    1.0060    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.0858    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.9463   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    1.6999   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    0.2229   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -3.9014    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -4.0898    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -4.1244   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -0.3174   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -3.9655    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 21  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_ID>
DB02814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=C(N)C=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)

> <INCHI_KEY>
NWZZJKMZTWGIFE-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O7P2S

> <MOLECULAR_WEIGHT>
423.318

> <EXACT_MASS>
423.041893691

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4412994380314825

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32736839532046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-5.662736869573482

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.219772771626483

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778331913854937

> <JCHEM_PKA_STRONGEST_BASIC>
9.073509319612127

> <JCHEM_POLAR_SURFACE_AREA>
158.91000000000003

> <JCHEM_REFRACTIVITY>
94.8562

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$