494
Mrv0541 02231214432D
22 22 0 0 0 0 999 V2000
3.7935 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -2.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.7284 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3645 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.1409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5.9370 -0.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 2.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 19 1 0 0 0 0
8 22 3 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
M CHG 2 4 -1 7 1
M END
> <DATABASE_ID>
DB00494
> <DATABASE_NAME>
drugbank
> <SMILES>
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
> <INCHI_KEY>
InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
29.482544434027368
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
305.101170605
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C14H15N3O5
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
1.634823854666667
> <ALOGPS_LOGS>
-3.58
> <JCHEM_MASS>
305.286
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.717541933482945
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.683746978745036
> <JCHEM_PKA_STRONGEST_BASIC>
-0.035749310639829
> <JCHEM_POLAR_SURFACE_AREA>
130.37999999999997
> <JCHEM_REFRACTIVITY>
80.51279999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.97e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
entacapone
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00494
> <DRUG_GROUPS>
approved; investigational
> <GENERIC_NAME>
Entacapone
> <SYNONYMS>
Entacapona; Entacapone; Entacaponum
> <BRANDS>
Anxopone; Comtade; Comtan; Comtess
$$$$