Mrv1533004251511172D
24 26 0 0 0 0 999 V2000
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 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
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 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
3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
12 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
10 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
5 23 1 0 0 0 0
23 24 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018530
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=O)NC1=C(C(O)=O)C2=NC3=CC(CO)=CC=C3OC2=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23)
> <INCHI_KEY>
PVALJFNMUZXLJQ-UHFFFAOYSA-N
> <FORMULA>
C16H12N2O6
> <MOLECULAR_WEIGHT>
328.28
> <EXACT_MASS>
328.069536114
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
32.063049971697815
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-acetamido-8-(hydroxymethyl)-3-oxo-3H-phenoxazine-1-carboxylic acid
> <ALOGPS_LOGP>
0.61
> <JCHEM_LOGP>
-0.16751061499999995
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.803247438701074
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.867161933428644
> <JCHEM_PKA_STRONGEST_BASIC>
-2.858928576365609
> <JCHEM_POLAR_SURFACE_AREA>
125.29000000000002
> <JCHEM_REFRACTIVITY>
85.90259999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-8-(hydroxymethyl)-3-oxophenoxazine-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$