 
  Mrv1533006041517142D          
 
 30 33  0  0  1  0            999 V2000
   13.5844   -8.6661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9965   -9.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5774   -9.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2874   -9.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8759   -9.9001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2804  -10.7285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8723  -10.7251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1472   -9.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9827  -11.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1402  -11.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421   -9.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6986  -10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387  -10.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7289   -9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7289  -11.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155   -9.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7219   -8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155  -10.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3072  -11.1202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617  -11.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5290  -10.7424    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5290   -9.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5290  -11.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594  -10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8759   -9.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8723  -11.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804  -11.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316   -8.6249    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   15.6435   -8.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316   -7.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  2  0  0  0  0
 11 13  2  0  0  0  0
 16 18  2  0  0  0  0
  6 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 20  1  0  0  0  0
  5 25  1  6  0  0  0
  7 26  1  6  0  0  0
  6 27  1  6  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004259

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]2([H])NC3=C(N[C@@]2([H])C2=C1S[Mo](=O)(=O)S2)C(=O)N=C(N)N3

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2O/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);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1

> <INCHI_KEY>
HDAJUGGARUFROU-JSUDGWJLSA-L

> <FORMULA>
C10H12MoN5O8PS2

> <MOLECULAR_WEIGHT>
521.28

> <EXACT_MASS>
522.891897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28278667792578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),5,11(15)-trien-16-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.9963685916517877

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.229919592706022

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3227783312405723

> <JCHEM_PKA_STRONGEST_BASIC>
0.5832968358096062

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
99.85409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),5,11(15)-trien-16-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
