
 CHEMBL3092411

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3718    1.7695    4.5108 C   0  0  0  0  0
    3.9222    1.0685    3.2800 C   0  0  0  0  0
    5.0491    1.8296    2.6738 C   0  0  0  0  0
    6.3303    1.6888    2.9458 N   0  0  0  0  0
    6.9809    2.5990    2.1551 C   0  0  0  0  0
    6.0886    3.3074    1.3830 C   0  0  0  0  0
    4.8582    2.8018    1.7240 N   0  0  0  0  0
    6.2720    4.3871    0.3824 C   0  0  0  0  0
    5.4967    5.5706    0.7442 N   0  0  0  0  0
    5.9687    6.2563    1.9515 C   0  0  0  0  0
    5.2390    7.6099    1.8926 C   0  0  0  0  0
    5.2886    7.9356    0.3882 C   0  0  0  0  0
    5.4739    6.5836   -0.3195 C   0  0  0  0  0
    4.1564    8.7735   -0.1836 C   0  0  0  0  0
    3.4309    8.3867   -1.0955 O   0  0  0  0  0
    4.0747   10.0434    0.3418 N   0  0  0  0  0
    3.0782   10.9949   -0.0979 C   0  0  0  0  0
    2.0246   11.2259    0.9541 C   0  0  0  0  0
    0.8400   10.4697    0.9034 C   0  0  0  0  0
   -0.1768   10.6636    1.8408 C   0  0  0  0  0
   -0.0226   11.6085    2.8513 C   0  0  0  0  0
    1.1571   12.3471    2.9341 C   0  0  0  0  0
    2.1782   12.1515    1.9976 C   0  0  0  0  0
    3.6297   13.0687    2.1939 Cl  0  0  0  0  0
    3.8660    7.5932    2.5374 C   0  0  0  0  0
    2.9501    6.5555    2.3700 C   0  0  0  0  0
    1.7235    6.5115    2.9420 N   0  0  0  0  0
    1.3757    7.5636    3.7088 C   0  0  0  0  0
    2.1997    8.6499    3.9384 C   0  0  0  0  0
    3.4596    8.6605    3.3475 C   0  0  0  0  0
    2.5610    1.1807    4.9516 H   0  0  0  0  0
    2.9755    2.7594    4.2598 H   0  0  0  0  0
    4.1483    1.9019    5.2721 H   0  0  0  0  0
    3.1211    0.9296    2.5449 H   0  0  0  0  0
    4.2746    0.0689    3.5595 H   0  0  0  0  0
    8.0579    2.6980    2.1871 H   0  0  0  0  0
    3.9690    3.1177    1.3604 H   0  0  0  0  0
    5.9239    4.0056   -0.5867 H   0  0  0  0  0
    7.3363    4.6267    0.2665 H   0  0  0  0  0
    7.0534    6.4218    1.9038 H   0  0  0  0  0
    5.7432    5.7008    2.8680 H   0  0  0  0  0
    5.8523    8.3414    2.4367 H   0  0  0  0  0
    6.2090    8.5115    0.2051 H   0  0  0  0  0
    4.6898    6.3437   -1.0432 H   0  0  0  0  0
    6.4278    6.6056   -0.8640 H   0  0  0  0  0
    4.6625   10.3099    1.1184 H   0  0  0  0  0
    2.6095   10.6592   -1.0304 H   0  0  0  0  0
    3.5967   11.9269   -0.3459 H   0  0  0  0  0
    0.7081    9.7151    0.1278 H   0  0  0  0  0
   -1.0867   10.0708    1.7805 H   0  0  0  0  0
   -0.8158   11.7629    3.5785 H   0  0  0  0  0
    1.2760   13.0742    3.7337 H   0  0  0  0  0
    3.1720    5.6908    1.7532 H   0  0  0  0  0
    0.3831    7.5115    4.1454 H   0  0  0  0  0
    1.8641    9.4765    4.5537 H   0  0  0  0  0
    4.1119    9.5125    3.5196 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3092411

>  <PubChem CID>
76331797

>  <Formula>
C23H26ClN5O

>  <Molecular Weight>
423.945000

>  <IUPAC Name>
(3R,4S)-N-[(2-chlorophenyl)methyl]-1-[(2-ethyl-1H-imidazol-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NC=C(N1)CN2CC(C(C2)C(=O)NCC3=CC=CC=C3Cl)C4=CN=CC=C4

>  <Isomeric SMILES>
CCC1=NC=C(N1)CN2C[C@@H]([C@H](C2)C(=O)NCC3=CC=CC=C3Cl)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H26ClN5O/c1-2-22-26-12-18(28-22)13-29-14-19(16-7-5-9-25-10-16)20(15-29)23(30)27-11-17-6-3-4-8-21(17)24/h3-10,12,19-20H,2,11,13-15H2,1H3,(H,26,28)(H,27,30)/t19-,20+/m1/s1

>  <InChI Key>
XZMDNRBQKUIHKB-UXHICEINSA-N

