57092945
  -OEChem-04252406242D

 69 72  0     0  0  0  0  0  0999 V2000
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    2.0000   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4742    5.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -2.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3708    7.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
57092945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAACAAADSzhngY+zvMMFgCoAzT3TACCiCA1IiAI2CE+bNgMJvLEtZuGeSjmwBHI+YfayPCOgAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[4-[1-(1-ethylpropyl)indol-3-yl]-1-piperidyl]propoxy]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[4-(1-pentan-3-yl-3-indolyl)-1-piperidinyl]propoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[4-(1-pentan-3-ylindol-3-yl)piperidin-1-yl]propoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-[4-(1-pentan-3-ylindol-3-yl)piperidin-1-yl]propoxy]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[4-(1-pentan-3-ylindol-3-yl)piperidin-1-yl]propoxy]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[4-[1-(1-ethylpropyl)indol-3-yl]piperidino]propoxy]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36N2O3/c1-3-23(4-2)30-20-26(25-11-5-6-12-27(25)30)21-13-16-29(17-14-21)15-8-18-33-24-10-7-9-22(19-24)28(31)32/h5-7,9-12,19-21,23H,3-4,8,13-18H2,1-2H3,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
MDOFDQCDDDOBCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
448.27259301

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)N1C=C(C2=CC=CC=C21)C3CCN(CC3)CCCOC4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)N1C=C(C2=CC=CC=C21)C3CCN(CC3)CCCOC4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.27259301

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
12  20  8
16  21  8
20  22  8
21  24  8
22  24  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
5  13  8
5  16  8
9  12  8
9  13  8

$$$$