4469805
  -OEChem-10051720193D

 40 42  0     0  0  0  0  0  0999 V2000
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    2.7508   -3.3025   -0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -2.0144   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627    0.9078    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    2.1626    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0172   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.1088   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    0.8454    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    2.2787   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    0.6863   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.3274   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.2799    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    3.5870   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    3.2684    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -1.9309   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -1.2028    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.0655    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -0.0462   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.1949    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -3.9461    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.4221   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5709    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -0.6844    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    1.5264   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.1968   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    4.0950    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    4.2333   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    3.4821   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.1359    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    3.2556   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    4.2264    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -1.6700    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    0.1454   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -0.1075    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -5.0263    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2459   -3.6654    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9378   -0.7751    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.9769   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
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  5  8  1  0  0  0  0
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  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
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 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03626

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=O)C2=C(C(COC3=CC=CC=C3)=C(C)N2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3

> <INCHI_KEY>
JRPJCFILHCLEJI-UHFFFAOYSA-N

> <FORMULA>
C18H17NO4

> <MOLECULAR_WEIGHT>
311.3319

> <EXACT_MASS>
311.115758037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.125471277049884e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.164245673609784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.0784121353333336

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60090237169854

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
88.6603

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$