Mrv0541 02231217192D          

 28 31  0  0  1  0            999 V2000
    7.2792    0.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -0.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    0.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    0.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7495   -0.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5552   -0.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.0613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8312   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -2.1028    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.0516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    0.8856    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.6811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    0.0658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    1.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 18 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03983

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H](COP(O)(O)=O)C2=C3S[Mo](S)(=O)(=O)S2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;;1H2/q;+3;;;/p-3/t2-,3-,9+;;;;/m0..../s1

> <INCHI_KEY>
SQVSRPVEMXBYTQ-ZLGQENBPSA-K

> <FORMULA>
C10H13MoN5O8PS3

> <MOLECULAR_WEIGHT>
554.35

> <EXACT_MASS>
555.871793845

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0547203025328016

> <JCHEM_AVERAGE_POLARIZABILITY>
42.629430243913376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.598279761839751

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218720198599933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.234602585817739

> <JCHEM_PKA_STRONGEST_BASIC>
0.04059334569700184

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
106.60989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03983

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02249

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[2-Amino-4-oxo-6,7-di(sulfanyl-κS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)sulfanylmolybdenum

> <SYNONYMS>
(Molybdopterin-S,S)-dioxo-thio-molybdenum(V)

$$$$