PYU
Mrv0541 02241214062D
16 17 0 0 0 0 999 V2000
0.7525 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 -1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 0.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 1.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -0.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 1.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
3 10 1 0 0 0 0
4 2 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
9 2 2 0 0 0 0
9 12 1 0 0 0 0
10 4 2 0 0 0 0
11 9 1 0 0 0 0
12 1 1 0 0 0 0
13 12 2 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
M END
> <DATABASE_ID>
DB08443
> <DATABASE_NAME>
drugbank
> <SMILES>
OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
> <INCHI_KEY>
InChIKey=RYGSNHBTZDYVSS-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
20.836416608261807
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
219.053157781
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C11H9NO4
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1H-pyrrol-1-yl)carbonyl]benzene-1,3,5-triol
> <ALOGPS_LOGP>
2.08
> <JCHEM_LOGP>
1.3164175113333334
> <ALOGPS_LOGS>
-1.83
> <JCHEM_MASS>
219.1935
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.91793701642939
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664407372630482
> <JCHEM_PKA_STRONGEST_BASIC>
-3.539960209089766
> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001
> <JCHEM_REFRACTIVITY>
56.700300000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(pyrrol-1-yl)carbonyl]benzene-1,3,5-triol
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB08443
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
$$$$