Mrv1652305152108052D
17 18 0 0 1 0 999 V2000
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 2 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 3 1 1 0 0 0
9 6 1 0 0 0 0
9 8 1 0 0 0 0
10 4 2 0 0 0 0
10 5 1 4 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
13 6 2 0 0 0 0
7 14 1 1 0 0 0
15 8 1 0 0 0 0
15 9 1 0 0 0 0
7 16 1 6 0 0 0
8 17 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0015204
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12O[C@@]1(CO)C(=O)C=C(N=C(C)O)[C@]2([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1
> <INCHI_KEY>
JYYJQJKNUQRQSW-YIZRAAEISA-N
> <FORMULA>
C9H11NO5
> <MOLECULAR_WEIGHT>
213.189
> <EXACT_MASS>
213.063722458
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
19.83134640387008
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
-1.02
> <JCHEM_LOGP>
-1.5009655086666664
> <ALOGPS_LOGS>
-1.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.280639284181515
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.491210673936604
> <JCHEM_PKA_STRONGEST_BASIC>
2.4789206718347363
> <JCHEM_POLAR_SURFACE_AREA>
102.65000000000002
> <JCHEM_REFRACTIVITY>
49.6641
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$