
 CHEMBL3935152

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.9857   -1.3635   -0.6544 C   0  0  0  0  0
    3.0506   -2.5755   -1.5942 C   0  0  0  0  0
    2.9102   -2.0987   -3.0586 C   0  0  0  0  0
    4.3152   -2.2158   -3.5580 C   0  0  0  0  0
    4.8137   -1.7761   -4.7768 C   0  0  0  0  0
    6.1415   -2.0640   -5.0928 C   0  0  0  0  0
    6.9400   -2.7922   -4.2005 C   0  0  0  0  0
    6.4234   -3.2347   -2.9773 C   0  0  0  0  0
    5.1085   -2.9332   -2.6612 C   0  0  0  0  0
    4.3633   -3.2708   -1.5073 N   0  0  0  0  0
    4.8031   -4.1203   -0.5055 C   0  0  0  0  0
    5.9358   -4.6172   -0.4623 O   0  0  0  0  0
    3.8097   -4.5083    0.6019 C   0  0  0  0  0
    2.9319   -5.6337    0.2030 N   0  0  0  0  0
    3.6877   -6.8655   -0.1278 C   0  0  0  0  0
    4.3370   -7.5451    1.0880 C   0  0  0  0  0
    3.3564   -7.8690    2.0823 O   0  0  0  0  0
    2.6316   -6.7005    2.5065 C   0  0  0  0  0
    1.9872   -5.9697    1.2982 C   0  0  0  0  0
    1.5595   -7.1595    3.5040 C   0  0  0  0  0
    0.7996   -6.0351    3.9538 O   0  0  0  0  0
   -0.4659   -6.3226    4.3889 C   0  0  0  0  0
   -1.4486   -5.3387    4.2327 C   0  0  0  0  0
   -2.7433   -5.5230    4.6028 N   0  0  0  0  0
   -3.0643   -6.7068    5.1653 C   0  0  0  0  0
   -2.1517   -7.7215    5.3913 C   0  0  0  0  0
   -0.8297   -7.5208    5.0032 C   0  0  0  0  0
   -1.1179   -4.0153    3.6064 C   0  0  0  0  0
    3.1196   -1.6388    0.3939 H   0  0  0  0  0
    2.0139   -0.8656   -0.7428 H   0  0  0  0  0
    3.7651   -0.6310   -0.8926 H   0  0  0  0  0
    2.2459   -3.2736   -1.3402 H   0  0  0  0  0
    2.5268   -1.0772   -3.1443 H   0  0  0  0  0
    2.2644   -2.7782   -3.6251 H   0  0  0  0  0
    4.1869   -1.2308   -5.4750 H   0  0  0  0  0
    6.5575   -1.7329   -6.0415 H   0  0  0  0  0
    7.9706   -3.0208   -4.4610 H   0  0  0  0  0
    7.0630   -3.7967   -2.3064 H   0  0  0  0  0
    3.1948   -3.6478    0.8662 H   0  0  0  0  0
    4.3994   -4.7348    1.4980 H   0  0  0  0  0
    4.4332   -6.6823   -0.9078 H   0  0  0  0  0
    2.9714   -7.5709   -0.5704 H   0  0  0  0  0
    4.8036   -8.4850    0.7756 H   0  0  0  0  0
    5.1196   -6.9254    1.5387 H   0  0  0  0  0
    3.3224   -6.0240    3.0249 H   0  0  0  0  0
    1.2137   -6.6187    0.8663 H   0  0  0  0  0
    1.4679   -5.0617    1.6274 H   0  0  0  0  0
    2.0456   -7.6367    4.3643 H   0  0  0  0  0
    0.9259   -7.9120    3.0150 H   0  0  0  0  0
   -4.1084   -6.8194    5.4430 H   0  0  0  0  0
   -2.4615   -8.6483    5.8610 H   0  0  0  0  0
   -0.1044   -8.3046    5.1956 H   0  0  0  0  0
   -0.3037   -3.5267    4.1508 H   0  0  0  0  0
   -1.9848   -3.3468    3.6296 H   0  0  0  0  0
   -0.8241   -4.1539    2.5615 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3935152

>  <PubChem CID>
134148871

>  <Formula>
C22H27N3O3

>  <Molecular Weight>
381.476000

>  <IUPAC Name>
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2S)-2-[(2-methylpyridin-3-yl)oxymethyl]morpholin-4-yl]ethanone

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC2=CC=CC=C2N1C(=O)CN3CCOC(C3)COC4=C(N=CC=C4)C

>  <Isomeric SMILES>
C[C@H]1CC2=CC=CC=C2N1C(=O)CN3CCO[C@@H](C3)COC4=C(N=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C22H27N3O3/c1-16-12-18-6-3-4-7-20(18)25(16)22(26)14-24-10-11-27-19(13-24)15-28-21-8-5-9-23-17(21)2/h3-9,16,19H,10-15H2,1-2H3/t16-,19-/m0/s1

>  <InChI Key>
COXVGVOSFMXIOC-LPHOPBHVSA-N

