135911
  -OEChem-12152013043D

 41 42  0     0  0  0  0  0  0999 V2000
    1.8233    0.6815   -2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -0.0029    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -1.7118   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -2.9748   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.1815   -0.6238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    0.4458    0.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    1.7348    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    1.1428   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.9290    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    2.0360    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.6503    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.6053   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.7261   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -0.0173   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    0.6948    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.6784    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    0.0467   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -1.2120    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -1.2757    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090   -0.5508   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -0.6920    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -1.8501    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -1.9088   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    2.7699    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.1791   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    2.4885    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    1.7726    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.5127   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -0.1970   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    0.4987   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.7919    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.5615   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    1.0696   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -1.7982    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -0.4946   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748   -0.4031    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207   -0.9448    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -1.3137    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -1.8407    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054   -2.8876    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -2.5176   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 23  1  0  0  0  0
  3 41  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IYNXNYQOVKPFMM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$