13457798
  -OEChem-04262408382D

 77 80  0     0  0  0  0  0  0999 V2000
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    9.6569    2.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -3.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216    4.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6784    6.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749    0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2678    6.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
13457798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAzhngY+xrMMHACoA7R3RACCiCA3IiAI2CG+bNgMJvLEtbuGOSjmwBHI6YeYzeDeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-3-indolizinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenylindolizin-3-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenylindolizin-3-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40N2O2/c1-4-6-21-34(22-7-5-2)23-13-25-37-29-19-17-28(18-20-29)33(36)32-31(27-14-9-8-10-15-27)26(3)30-16-11-12-24-35(30)32/h8-12,14-20,24H,4-7,13,21-23,25H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CNYGDGSMKJKABR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
496.308978523

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
496.7

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

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

> <PUBCHEM_CACTVS_TPSA>
34

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.308978523

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
14  15  8
14  16  8
16  17  8
17  23  8
20  29  8
20  30  8
22  27  8
23  28  8
25  31  8
25  32  8
26  33  8
26  34  8
27  28  8
29  35  8
30  36  8
31  33  8
32  34  8
35  37  8
36  37  8
4  15  8
4  17  8
4  22  8

$$$$