Mrv1652305152111052D
28 30 0 0 0 0 999 V2000
0.7429 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0860 3.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 2.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 3.9291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 -0.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 4.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 4.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
7 1 1 0 0 0 0
7 5 2 0 0 0 0
8 2 1 0 0 0 0
8 6 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 3 1 0 0 0 0
11 9 2 0 0 0 0
12 4 1 0 0 0 0
12 10 2 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
14 13 1 0 0 0 0
15 13 2 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
21 11 1 0 0 0 0
22 12 1 0 0 0 0
23 16 1 0 0 0 0
24 18 2 0 0 0 0
25 19 2 0 0 0 0
26 19 2 0 0 0 0
27 20 2 0 0 0 0
28 20 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018933
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=C(C(=C(N1)N=O)C1=CC(=C(O)C=C1)N(=O)=O)C1=CC(=C(O)C=C1)N(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H10N4O8/c21-11-3-1-7(5-9(11)19(25)26)13-14(16(23)17-15(13)18-24)8-2-4-12(22)10(6-8)20(27)28/h1-6,17,21-23H
> <INCHI_KEY>
JOXALXLPZGEBOM-UHFFFAOYSA-N
> <FORMULA>
C16H10N4O8
> <MOLECULAR_WEIGHT>
386.276
> <EXACT_MASS>
386.049863298
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
33.960867612998236
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
3.573143147333333
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.1778481177535385
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.624836646188736
> <JCHEM_PKA_STRONGEST_BASIC>
3.5483991199092246
> <JCHEM_POLAR_SURFACE_AREA>
197.54999999999998
> <JCHEM_REFRACTIVITY>
95.76129999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.75e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol
> <JCHEM_VEBER_RULE>
0
$$$$