Mrv1533004201505412D
15 17 0 0 0 0 999 V2000
2.1434 -3.7125 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
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
2.8579 -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
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 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 1 0 0 0 0
3 4 2 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
8 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
8 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
2 15 2 0 0 0 0
6 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0050868
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=C2N=C3C=CC=CC3=NC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H
> <INCHI_KEY>
SVRNCBGWUMMBQB-UHFFFAOYSA-N
> <FORMULA>
C12H8N2O
> <MOLECULAR_WEIGHT>
196.209
> <EXACT_MASS>
196.063662886
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
20.320936757686162
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
phenazin-1-ol
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
2.7566904563333336
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.006349501450268
> <JCHEM_PKA_STRONGEST_BASIC>
2.7437937944408906
> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005
> <JCHEM_REFRACTIVITY>
55.1375
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.76e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxyphenazine
> <JCHEM_VEBER_RULE>
0
$$$$