Mrv1533004241514382D
16 17 0 0 0 0 999 V2000
1.3222 -0.0616 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3222 0.7634 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 2.4134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -0.2916 0.0000 Cl 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
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 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 2 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
M CHG 2 1 -1 2 1
M END
> <DATABASE_ID>
MMDBc0018838
> <DATABASE_NAME>
MIME
> <SMILES>
[O-][N+](=O)C1=C(Cl)C=CC=C1C1=CNC=C1Cl
> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
> <INCHI_KEY>
QJBZDBLBQWFTPZ-UHFFFAOYSA-N
> <FORMULA>
C10H6Cl2N2O2
> <MOLECULAR_WEIGHT>
257.07
> <EXACT_MASS>
255.9806328
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
22.535194748895407
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
> <ALOGPS_LOGP>
3.86
> <JCHEM_LOGP>
3.848428832666667
> <ALOGPS_LOGS>
-3.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.061515816511207
> <JCHEM_POLAR_SURFACE_AREA>
58.93
> <JCHEM_REFRACTIVITY>
61.883100000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyrrolnitrin
> <JCHEM_VEBER_RULE>
0
$$$$