19754424
  -OEChem-05211306072D

 77 80  0     0  0  0  0  0  0999 V2000
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    9.6569   -2.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -6.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -5.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    3.5212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    4.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    3.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5555   -3.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4514   -5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1643    7.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    6.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604   -5.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -2.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1526   -3.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 47  1  0  0  0  0
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 17 62  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 21  2  0  0  0  0
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 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19754424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAACAAADAzhngY+zrMMHgCoA7T3TACCiCA3IiAI2CG+bNgMJvLEtbuGeSjmwBHI+Ye8zeDeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H38N2O4/c1-3-5-18-34(19-6-4-2)20-10-22-39-29-15-13-26(14-16-29)32(36)31-30(25-11-8-7-9-12-25)24-28-23-27(33(37)38)17-21-35(28)31/h7-9,11-17,21,23-24H,3-6,10,18-20,22H2,1-2H3,(H,37,38)

> <PUBCHEM_IUPAC_INCHIKEY>
YHGOZIIZTKXLOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
526.283158

> <PUBCHEM_MOLECULAR_FORMULA>
C33H38N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
526.66582

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.283158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
18  19  8
19  21  8
20  21  8
20  27  8
23  30  8
23  31  8
24  34  8
24  35  8
25  29  8
26  32  8
26  33  8
27  28  8
28  29  8
30  32  8
31  33  8
34  36  8
35  37  8
36  39  8
37  39  8
6  18  8
6  20  8
6  25  8

$$$$