3715
 OpenBabel05082101102D

 41 43  0  0  0  0  0  0  0  0999 V2000
   10.6350   -2.9768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    3.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139   -0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1747   -1.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -3.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -4.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3715

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
506

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIACAAADA6BniIyzvMMFgCoAyXyXACCiCAlJyAImCE2btgMJvLFt5uEcShkxBHI6Ye82fOehEABAAACAAAIgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]acetic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

>  <PUBCHEM_IUPAC_INCHIKEY>
CGIGDMFJXJATDK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.3

>  <PUBCHEM_EXACT_MASS>
357.076786

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClNO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
357.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
68.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.076786

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
16  17  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
6  10  8
6  9  8
7  10  8
7  8  8
8  12  8
8  9  8
9  13  8

$$$$
