Mrv0541 07171214252D          
 
 36 38  0  0  1  0            999 V2000
   19.7620  -13.2391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1986  -12.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948  -12.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5070  -14.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4860  -11.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9216  -11.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4312  -13.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6862  -14.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4860  -10.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7735  -12.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9216  -10.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6557  -12.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2006  -14.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986  -10.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6271  -10.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0375  -13.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986   -9.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167  -13.5256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3958  -13.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132  -14.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167  -12.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750  -13.5256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.7541  -13.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750  -14.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750  -12.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0416  -13.9447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3220  -13.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0416  -14.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6096  -13.9447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3220  -15.1917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7541  -15.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6096  -14.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8970  -13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3186  -16.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970  -15.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970  -12.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03751

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1

> <INCHI_KEY>
YSYKRGRSMLTJNL-URARBOGNSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.329

> <EXACT_MASS>
564.075755818

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0010101260902013

> <JCHEM_AVERAGE_POLARIZABILITY>
46.655311405153725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.7004195263333335

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763333991701703

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
109.30219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03751

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose

$$$$