580
Mrv0541 02231214472D
22 24 0 0 0 0 999 V2000
3.1021 -1.7444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 2.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 -1.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 -1.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 2.8251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 -2.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 -0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 2.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5103 0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1234 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
5 9 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
DB00580
> <DATABASE_NAME>
drugbank
> <SMILES>
CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
> <INCHI_KEY>
InChIKey=LNPDTQAFDNKSHK-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
31.76425043343251
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
314.072513014
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C16H14N2O3S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide
> <ALOGPS_LOGP>
3.32
> <JCHEM_LOGP>
2.8236843580000004
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MASS>
314.359
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.057539239950927
> <JCHEM_PKA_STRONGEST_BASIC>
0.41767462897919727
> <JCHEM_POLAR_SURFACE_AREA>
86.19
> <JCHEM_REFRACTIVITY>
84.70800000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
valdecoxib
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00580
> <DRUG_GROUPS>
investigational; withdrawn
> <GENERIC_NAME>
Valdecoxib
$$$$