Mrv1533004181502532D
23 25 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
2.1434 0.4125 0.0000 N 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 3 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
11 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
9 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
5 22 1 0 0 0 0
22 23 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006823
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=O)NC1=C(C#N)C2=NC3=CC(CO)=CC=C3OC2=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O4/c1-8(21)18-15-10(6-17)16-14(5-12(15)22)23-13-3-2-9(7-20)4-11(13)19-16/h2-5,20H,7H2,1H3,(H,18,21)
> <INCHI_KEY>
AFOCUKZGFVPLEE-UHFFFAOYSA-N
> <FORMULA>
C16H11N3O4
> <MOLECULAR_WEIGHT>
309.281
> <EXACT_MASS>
309.074955846
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
30.95238006128298
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[1-cyano-8-(hydroxymethyl)-3-oxo-3H-phenoxazin-2-yl]acetamide
> <ALOGPS_LOGP>
1.48
> <JCHEM_LOGP>
0.05710491833333342
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.86785446963271
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.539209993004974
> <JCHEM_PKA_STRONGEST_BASIC>
-2.859190376180914
> <JCHEM_POLAR_SURFACE_AREA>
111.78
> <JCHEM_REFRACTIVITY>
84.88189999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[1-cyano-8-(hydroxymethyl)-3-oxophenoxazin-2-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$