Mrv1652306232018152D
18 18 0 0 0 0 999 V2000
10001.391910000.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.106710000.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.819410000.5628 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10002.409510001.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.534210000.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.233410001.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.8852 9998.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.627810000.5628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.0941 9998.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.913810000.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.199910000.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.9138 9999.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.485710000.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10000.006310000.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.338910000.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.5938 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.4188 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.673710000.1600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
18 1 1 6 0 0 0
17 7 1 1 0 0 0
15 8 1 6 0 0 0
16 9 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022801
> <DATABASE_NAME>
foodb
> <SMILES>
NCC(=O)N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1
> <INCHI_KEY>
OBQMLSFOUZUIOB-SHUUEZRQSA-N
> <FORMULA>
C7H15N2O8P
> <MOLECULAR_WEIGHT>
286.1764
> <EXACT_MASS>
286.056601978
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
23.677380162378174
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.40
> <JCHEM_LOGP>
-4.650616976017661
> <ALOGPS_LOGS>
-1.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.245768050847792
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255744528280514
> <JCHEM_PKA_STRONGEST_BASIC>
8.141960108603826
> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002
> <JCHEM_REFRACTIVITY>
55.2948
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.46e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glycineamide ribonucleotide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022801
> <GENERIC_NAME>
Glycineamideribotide
$$$$