72677956
  -OEChem-05052420472D

 70 73  0     1  0  0  0  0  0999 V2000
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    9.4030   -2.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5676   -3.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6452    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2495    4.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
72677956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
826

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgMdjKE9TuUcCAm1hGIqYe62aKegAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3<I>a</I>,4,9<I>b</I>-tetrahydro-2<I>H</I>-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(dimethylamino)propyl]-1-ethyl-6-keto-7-(2-methoxyphenyl)-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H36N4O4/c1-5-29-23-19(20(16-31)24(29)25(32)27-13-8-14-28(2)3)15-30-21(23)12-11-18(26(30)33)17-9-6-7-10-22(17)34-4/h6-7,9-12,19-20,23-24,31H,5,8,13-16H2,1-4H3,(H,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
VMNMTZQBUZBBIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
468.27365564

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
468.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2C(CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)C(C1C(=O)NCCCN(C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2C(CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)C(C1C(=O)NCCCN(C)C)CO

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.27365564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  15  3
12  17  3
14  18  8
18  22  8
19  21  8
21  22  8
24  26  8
24  27  8
26  29  8
27  30  8
29  31  8
30  31  8
10  5  3
6  14  8
6  19  8
9  13  3

$$$$