12361768
 OpenBabel05082101102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.9674   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888   -2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707   -2.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12361768

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAAAAAADAjBHgY+yPMMFACoAzRnXACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhghgDIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl indole-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
1-indolecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl indole-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl indole-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl indole-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indole-1-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9NO2/c1-13-10(12)11-7-6-8-4-2-3-5-9(8)11/h2-7H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FHOPBCYBMWVMGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
175.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)N1C=CC2=CC=CC=C21

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)N1C=CC2=CC=CC=C21

>  <PUBCHEM_CACTVS_TPSA>
31.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.063329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  11  8
3  4  8
3  7  8
4  5  8
4  8  8
5  6  8
5  9  8
6  7  8
8  10  8
9  11  8

$$$$
