Mrv1652305062021432D          

 35 39  0  0  1  0            999 V2000
    5.9647    0.6616    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    2.1553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -2.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    1.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    3.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    0.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    2.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    0.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    1.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -1.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -2.0049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7428   -2.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3848   -1.9076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2637    1.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1226   -1.1252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7977    1.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2588    2.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0633    2.4543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8643   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
 21  3  1  1  0  0  0
 25  3  1  6  0  0  0
 24  4  1  1  0  0  0
 28  4  1  1  0  0  0
 22  5  1  1  0  0  0
 23  6  1  1  0  0  0
 26  7  1  6  0  0  0
 27  8  1  6  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 16 34  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 17 35  1  0  0  0  0
 18 30  1  0  0  0  0
 18 35  2  0  0  0  0
 19 32  1  0  0  0  0
 19 34  2  0  0  0  0
 20 33  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109720

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@H]2COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N=CN4[C@H](O2)[C@@H]1O)C3=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1

> <INCHI_KEY>
BQOHYSXSASDCEA-TYASJMOZSA-N

> <FORMULA>
C15H21N5O13P2

> <MOLECULAR_WEIGHT>
541.303

> <EXACT_MASS>
541.061109752

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.29030496869807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.1^{2,5}.1^{13,16}.0^{17,21}]hexacosa-18,20,22-triene-8,10-dione

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-4.579381945296682

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8257305206451315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8251235281605354

> <JCHEM_PKA_STRONGEST_BASIC>
3.4471056951499808

> <JCHEM_POLAR_SURFACE_AREA>
258.94

> <JCHEM_REFRACTIVITY>
118.76489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.1^{2,5}.1^{13,16}.0^{17,21}]hexacosa-18,20,22-triene-8,10-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109720

> <GENERIC_NAME>
Cyclic ADP-ribose

$$$$