70890533
  -OEChem-05102416452D

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    5.9236    0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916   -1.5612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.6101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8916   -0.0224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3916   -1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0256    1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    0.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -1.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -2.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -0.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -2.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -1.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    0.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    0.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    3.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -2.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -3.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -3.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
 11  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  1  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70890533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAQAAAADSjBngQ+gJLIEACoAzV3VACCgCAxAiAI2KE4ZJgIIPrA0ZGEIAhglgDIyAcciMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridinyl)-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-<I>N</I>-[(1<I>S</I>)-1-phenylethyl]-4-pyridin-2-ylpyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4S)-N-[(1S)-1-phenylethyl]-4-pyridin-2-ylpyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-N-[(1S)-1-phenylethyl]-4-pyridin-2-yl-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O/c1-13(14-7-3-2-4-8-14)21-18(22)16-12-19-11-15(16)17-9-5-6-10-20-17/h2-10,13,15-16,19H,11-12H2,1H3,(H,21,22)/t13-,15+,16?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SRXNUUIAGNBGJG-GVJPCGBOSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
295.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
295.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC(=O)C2CNCC2C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)C2CNC[C@H]2C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
12  15  8
13  18  8
13  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
11  3  6
4  10  8
4  16  8
5  9  3
6  24  5

$$$$