5180212
  -OEChem-10051719393D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.7372    2.7118    2.0693 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.9252   -1.3358 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1563   -1.9611    1.2522 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5070    0.5520   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -1.5489    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.6561   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -1.7852   -2.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -3.0780    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -2.6575    2.4131 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.7788    1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.2616    0.5601 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6738   -1.4236   -1.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.7036   -2.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    2.3584   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    2.6030    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.0048    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    2.7803   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.5216    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    2.4217    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    2.1899   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.4558   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -0.0941   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.2521    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.6238    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   -2.1559    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -3.6243   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725    2.4584    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    2.5170   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    3.4861    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    3.2259   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.3962    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.6414   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    1.0052    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    1.2138   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    2.9777   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    2.2469   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.1513    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -2.2475    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.1994   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    1.6205   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -4.1782   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -3.8953   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -3.9351    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.4002   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -3.9713    0.2816 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 22  1  0  0  0  0
 12 25  2  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 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  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>
DB01658

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CC=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)

> <INCHI_KEY>
JHNXLHRDUXBCJW-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>
-0.5091397360628247

> <JCHEM_AVERAGE_POLARIZABILITY>
37.349696004999174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-6.123111266161507

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.219768697172053

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7783317545680544

> <JCHEM_PKA_STRONGEST_BASIC>
8.243573159596629

> <JCHEM_POLAR_SURFACE_AREA>
158.91000000000003

> <JCHEM_REFRACTIVITY>
95.1697

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$