24815904
  -OEChem-10051722433D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.1891   -3.2045   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.4651    1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    1.9278   -1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -1.3089   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    0.8832    1.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    2.1583    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    1.5328   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    0.1122   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    2.3862   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.2697    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    3.0930   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    1.9777    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.8886   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -1.6076    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -2.2311   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -2.5829    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    1.6584   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.7197    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    0.1721   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.7803   -2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -0.7714    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -0.4088    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0327    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    1.7974   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    3.1533   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    3.7311   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    3.7280    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.9736    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.9160    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -0.5613   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.8824    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -3.6306    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    1.8548    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.3714   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -2.2728   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -2.1758   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -3.6816   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.5306    3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -1.7147    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
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  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
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 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2NC=C(CCNC(=O)C3=CC(=O)C=CO3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)

> <INCHI_KEY>
PNTNBIHOAPJYDB-UHFFFAOYSA-N

> <FORMULA>
C17H16N2O4

> <MOLECULAR_WEIGHT>
312.325

> <EXACT_MASS>
312.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.53667051607051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5897645580000004

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.496816835625065

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.724078324649085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3993899733105537

> <JCHEM_POLAR_SURFACE_AREA>
80.42

> <JCHEM_REFRACTIVITY>
86.87699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxopyran-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$