56851583
  -OEChem-05052418002D

 51 54  0     1  0  0  0  0  0999 V2000
    2.0000    0.7094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2906    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.6504   -3.9295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -3.8784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1962   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1641   -2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436   -4.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313   -5.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -4.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -4.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610   -5.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -4.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -2.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705   -4.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   -1.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4480   -2.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  2  0  0  0  0
  6 29  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 14 18  2  0  0  0  0
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 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56851583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgIQAAAADC7BmiQ8hpNIFACoAjF3VACCiCA1J2AI2CE+b9gMJvPF95uGOSjkwBHI6YeY3ILOIAAAIAAACABAAABAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-4-[4-[[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-4-[4-[[(2S)-2-(3-pyridinyl)-1-pyrrolidinyl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-4-[4-[[(2<I>S</I>)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_NAME>
3-chloro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-4-[4-[[(2S)-2-(3-pyridyl)pyrrolidino]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LOOCZNLSXJHWTG-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
407.1400546

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)Cl)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)Cl)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
68.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.1400546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  14  8
12  15  8
13  16  8
13  17  8
14  18  8
16  19  8
17  20  8
18  21  8
19  22  8
20  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  15  8
5  21  8
7  12  6

$$$$