4477692
  -OEChem-10051719403D

 47 48  0     1  0  0  0  0  0999 V2000
   -0.2199   -1.5935    1.6170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447    0.2342    1.1622 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2456    1.9535   -0.8520 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4006   -0.9069    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    1.0210   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -0.5795    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    1.1226    2.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    2.3396   -2.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.0920   -1.1214 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1353    3.2099   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -1.1332   -0.4856 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1418    1.9452    0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.1748    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -2.1275   -0.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.7728   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.6781   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -2.0889    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -2.7899    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.0251   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.9578    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.0068   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.8068   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.3192   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -0.7357   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    2.1842   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    1.1500    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    1.8062    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.5216   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.0171   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -3.3693    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -3.5101   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.4913    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -2.6556   -2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -1.0650   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -2.4953   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -2.3652   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -1.2458   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.8102   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    3.2024   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    2.2546   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -2.6558   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.6058    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    2.1256    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.6829    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    1.1146    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966   -1.0350    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.6716   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  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 22  1  0  0  0  0
  6 46  1  0  0  0  0
  8 47  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  2  0  0  0  0
 12 23  1  0  0  0  0
 12 26  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 24  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_ID>
DB01682

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)

> <INCHI_KEY>
XTYXJYCWAJSHCY-UHFFFAOYSA-N

> <FORMULA>
C13H20N4O7P2S

> <MOLECULAR_WEIGHT>
438.333

> <EXACT_MASS>
438.052792728

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7749143566832775

> <JCHEM_AVERAGE_POLARIZABILITY>
38.733767654789474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-6.694248110498446

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2199699558456376

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8371857765823086

> <JCHEM_PKA_STRONGEST_BASIC>
7.07397408357366

> <JCHEM_POLAR_SURFACE_AREA>
171.8

> <JCHEM_REFRACTIVITY>
98.61529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$