1372
  -OEChem-03271813573D

 42 44  0     0  0  0  0  0  0999 V2000
    3.1768   -3.3150    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    3.6380    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    2.4162   -1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.4609   -0.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.6232   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    1.5951   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    1.2463    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.1550    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    0.4075   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    2.1636    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -1.0728    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.9687   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.9147   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    0.1523   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -2.4218    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -2.8606   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    2.7437    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    1.2263    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.1537   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    0.9898    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.3903    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -0.3185    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.6748    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.3823   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.3260   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.6350    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    2.9913    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.7417    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -2.3247   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    3.0640    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    3.7173   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    3.0742   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -3.8935   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    2.2512   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -2.0013   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    1.8244    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -2.4088    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346   -0.5026    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -5.2436    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -4.7924   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -5.0987    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    3.9905    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C=C1)N(CC1=CC=CC=C1)C(C)=C2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

> <INCHI_KEY>
ZEKCBTQHDTUHRJ-UHFFFAOYSA-N

> <FORMULA>
C19H19NO3

> <MOLECULAR_WEIGHT>
309.3591

> <EXACT_MASS>
309.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.543543742772684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.699795338666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.43439784070949

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830653504133829

> <JCHEM_POLAR_SURFACE_AREA>
51.46

> <JCHEM_REFRACTIVITY>
89.57430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$