53465638
  -OEChem-04272400272D

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M  END
> <PUBCHEM_COMPOUND_CID>
53465638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADQDBWgQ+gZLIEAKgAjBnRHDK0DAxAiAI2LA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridyl)phenyl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-[[4-[2-(1-pyrrolidinylsulfonyl)-3-pyridinyl]phenyl]methyl]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-<I>N</I>-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isobutyl-[4-(2-pyrrolidinosulfonyl-3-pyridyl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O2S/c1-16(2)14-21-15-17-7-9-18(10-8-17)19-6-5-11-22-20(19)26(24,25)23-12-3-4-13-23/h5-11,16,21H,3-4,12-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LUPPEWDWAJWQLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
373.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
12  16  8
13  19  8
13  20  8
16  24  8
18  21  8
18  22  8
19  21  8
20  22  8
23  24  8
5  11  8
5  23  8

$$$$