24792666
  -OEChem-05102412422D

 45 47  0     0  0  0  0  0  0999 V2000
    2.0000    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    1.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158   -1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954    1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954   -1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720    1.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    1.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    2.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    3.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgIQCAAADE6BniIyyPLJlgCoAyTyTASCgCAlBSAAmSEgTtgKJvrBt5mEcYhmwAHY+ceY2PGOgABCIAACAAAAAIRAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-chloro-3-ethyl-2-(1-hydroxycyclohexyl)-1H-indole-7-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-3-ethyl-2-(1-hydroxycyclohexyl)-1H-indole-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-chloro-3-ethyl-2-(1-hydroxycyclohexyl)-1<I>H</I>-indole-7-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-chloro-3-ethyl-2-(1-hydroxycyclohexyl)-1H-indole-7-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-chloranyl-3-ethyl-2-(1-oxidanylcyclohexyl)-1H-indole-7-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-3-ethyl-2-(1-hydroxycyclohexyl)-1H-indole-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22ClNO3/c1-3-12-13-9-11(19)10-14(17(21)23-2)15(13)20-16(12)18(22)7-5-4-6-8-18/h9-10,20,22H,3-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZHRWGHHVHDLYBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
335.1288213

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(NC2=C1C=C(C=C2C(=O)OC)Cl)C3(CCCCC3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(NC2=C1C=C(C=C2C(=O)OC)Cl)C3(CCCCC3)O

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.1288213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  13  8
13  14  8
14  15  8
14  18  8
15  17  8
17  20  8
18  21  8
20  21  8
5  11  8
5  15  8

$$$$