Mrv1533004201504442D
21 23 0 0 0 0 999 V2000
2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 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 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
0.7145 -1.2375 0.0000 O 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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 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
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 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 N 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
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 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 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 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 2 0 0 0 0
4 21 1 0 0 0 0
10 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0001237
> <DATABASE_NAME>
MIME
> <SMILES>
NC(=O)C1=C(N)C(=O)C=C2OC3=CC=C(CO)C=C3N=C12
> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O4/c15-12-8(19)4-10-13(11(12)14(16)20)17-7-3-6(5-18)1-2-9(7)21-10/h1-4,18H,5,15H2,(H2,16,20)
> <INCHI_KEY>
HNZCCGYVANEENU-UHFFFAOYSA-N
> <FORMULA>
C14H11N3O4
> <MOLECULAR_WEIGHT>
285.259
> <EXACT_MASS>
285.074955846
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
28.05618332906613
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-8-(hydroxymethyl)-3-oxo-3H-phenoxazine-1-carboxamide
> <ALOGPS_LOGP>
-0.25
> <JCHEM_LOGP>
-0.7932998316666664
> <ALOGPS_LOGS>
-3.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.414355298982471
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.66340964521613
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1654436023483008
> <JCHEM_POLAR_SURFACE_AREA>
128.0
> <JCHEM_REFRACTIVITY>
78.28100000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-(hydroxymethyl)-3-oxophenoxazine-1-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$