Mrv1909 12152018042D          

 23 24  0  0  0  0            999 V2000
   -2.8684   -2.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -3.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -3.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -4.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -3.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091   -6.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16088

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CC(=O)NCC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)

> <INCHI_KEY>
IYNXNYQOVKPFMM-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O4

> <MOLECULAR_WEIGHT>
314.341

> <EXACT_MASS>
314.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996956599585263

> <JCHEM_AVERAGE_POLARIZABILITY>
32.982145642694725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.6220477180000001

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.211764176855556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.483500075401331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2453848581843197

> <JCHEM_POLAR_SURFACE_AREA>
88.4

> <JCHEM_REFRACTIVITY>
85.19630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16088

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amtolmetin guacil

> <SYNONYMS>
Amtolmetin; Tolmetin glycine amide

$$$$