Mrv1652309042000312D
20 20 0 0 0 0 999 V2000
9999.687810000.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.6878 9999.7139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.4025 9999.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.1169 9999.7139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.117010000.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.402410000.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.4024 9998.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6876 9998.0654 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10000.0997 9997.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9728 9998.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.2756 9997.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.976110000.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9749 9999.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.402010001.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.828110000.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.8328 9999.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.8323 9998.4774 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10002.6574 9998.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.1160 9998.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.2442 9997.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
3 7 1 1 0 0 0
2 13 1 6 0 0 0
1 12 1 1 0 0 0
6 14 1 6 0 0 0
5 15 1 6 0 0 0
17 20 1 0 0 0 0
17 19 1 0 0 0 0
17 18 2 0 0 0 0
16 17 1 0 0 0 0
4 16 1 6 0 0 0
M END
> <DATABASE_ID>
CDB004974
> <DATABASE_NAME>
CDB
> <SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1
> <INCHI_KEY>
MCKAJXMRULSUKI-CNWJWELYSA-N
> <FORMULA>
C6H14O12P2
> <MOLECULAR_WEIGHT>
340.1157
> <EXACT_MASS>
339.996048936
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
25.03042167028287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.31
> <JCHEM_LOGP>
-4.029141714666666
> <ALOGPS_LOGS>
-1.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.290193047050951
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6564929747342663
> <JCHEM_PKA_STRONGEST_BASIC>
-3.646813811123052
> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997
> <JCHEM_REFRACTIVITY>
57.520799999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.37e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004974
> <GENERIC_NAME>
D-myo-Inositol 3,4-bisphosphate
$$$$