Mrv0541 05041405082D          

 30 32  0  0  1  0            999 V2000
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    3.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    4.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    2.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    3.6664    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  6  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
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 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 25  5  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03361

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@]12NC3=NC(C)=NC=C3CN1C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S2

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1

> <INCHI_KEY>
UQFVHIGKDHNMJT-XPTSAGLGSA-N

> <FORMULA>
C14H22N4O8P2S

> <MOLECULAR_WEIGHT>
468.359

> <EXACT_MASS>
468.063357414

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3628245848015714

> <JCHEM_AVERAGE_POLARIZABILITY>
42.32778400710468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({2-[(3S)-3-[(1S)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-3.0675826507056927

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.493508573294217

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.773867324176779

> <JCHEM_PKA_STRONGEST_BASIC>
7.43575429741417

> <JCHEM_POLAR_SURFACE_AREA>
174.56999999999996

> <JCHEM_REFRACTIVITY>
110.35349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03361

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

$$$$