46902967
  -OEChem-04242421432D

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M  END
> <PUBCHEM_COMPOUND_CID>
46902967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgBQAAABrQjBmgQ+wJPIEACoAjV3VACCgCAxAiQI2CE4ZLgIIPLA0ZGEIAhglgDIyhcdiQCOgAAgAAAAAAAAAEAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(3-pyridylmethyl)pyrrolidin-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-bromophenyl)-2-[(3<I>R</I>,4<I>R</I>)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromophenyl)-2-[(3R,4R)-2-oxidanylidene-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-bromophenyl)-2-[(3R,4R)-2-keto-4-propyl-1-(3-pyridylmethyl)pyrrolidin-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24BrN3O2/c1-2-4-16-14-25(13-15-5-3-10-23-12-15)21(27)19(16)11-20(26)24-18-8-6-17(22)7-9-18/h3,5-10,12,16,19H,2,4,11,13-14H2,1H3,(H,24,26)/t16-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZTZQJSHNMZMNTG-QFBILLFUSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
429.10519

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CN(C(=O)C1CC(=O)NC2=CC=C(C=C2)Br)CC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@H]1CN(C(=O)[C@@H]1CC(=O)NC2=CC=C(C=C2)Br)CC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.10519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
17  18  8
17  19  8
18  21  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
6  19  8
6  22  8
7  10  6
8  12  5

$$$$