
 CHEMBL3970895

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9821    1.9361   -5.4343 C   0  0  0  0  0
    2.4117    1.9998   -4.0007 C   0  0  0  0  0
    3.4173    2.8772   -3.5962 C   0  0  0  0  0
    3.7863    2.8946   -2.2590 C   0  0  0  0  0
    3.2521    2.0910   -1.3164 N   0  0  0  0  0
    2.3025    1.2282   -1.7366 C   0  0  0  0  0
    1.8565    1.1430   -3.0489 C   0  0  0  0  0
    4.8143    3.7468   -1.9242 O   0  0  0  0  0
    4.7781    4.1514   -0.5538 C   0  0  0  0  0
    5.9026    5.1734   -0.3167 C   0  0  0  0  0
    5.8115    6.4132   -1.2391 C   0  0  0  0  0
    4.7086    7.3363   -0.8626 N   0  0  0  0  0
    4.8940    7.6967    0.5614 C   0  0  0  0  0
    4.9523    6.4528    1.4600 C   0  0  0  0  0
    6.0030    5.5623    1.0678 O   0  0  0  0  0
    4.7552    8.5638   -1.6931 C   0  0  0  0  0
    4.4597    8.2766   -3.1747 C   0  0  0  0  0
    5.4071    8.1193   -3.9514 O   0  0  0  0  0
    3.1269    8.2370   -3.5532 N   0  0  0  0  0
    1.9657    8.3377   -2.6527 C   0  0  0  0  0
    0.7016    8.3548   -3.5231 C   0  0  0  0  0
    1.2548    8.0800   -4.8833 C   0  0  0  0  0
    0.5423    7.9278   -6.0642 C   0  0  0  0  0
    1.2530    7.7071   -7.2444 C   0  0  0  0  0
    2.6530    7.6455   -7.2276 C   0  0  0  0  0
    3.3611    7.8090   -6.0318 C   0  0  0  0  0
    2.6497    8.0274   -4.8630 C   0  0  0  0  0
    2.2061    2.8737   -5.9547 H   0  0  0  0  0
    0.9015    1.7750   -5.5063 H   0  0  0  0  0
    2.5002    1.1194   -5.9465 H   0  0  0  0  0
    3.9038    3.5464   -4.2973 H   0  0  0  0  0
    1.8985    0.5763   -0.9685 H   0  0  0  0  0
    1.0929    0.4205   -3.3170 H   0  0  0  0  0
    4.9444    3.2930    0.1107 H   0  0  0  0  0
    3.7998    4.5851   -0.3154 H   0  0  0  0  0
    6.8488    4.6723   -0.5570 H   0  0  0  0  0
    5.6951    6.0818   -2.2758 H   0  0  0  0  0
    6.7678    6.9502   -1.1753 H   0  0  0  0  0
    5.8257    8.2652    0.6858 H   0  0  0  0  0
    4.0654    8.3319    0.8942 H   0  0  0  0  0
    5.1575    6.7598    2.4906 H   0  0  0  0  0
    3.9964    5.9199    1.4686 H   0  0  0  0  0
    5.7401    9.0462   -1.6361 H   0  0  0  0  0
    4.0408    9.3056   -1.3221 H   0  0  0  0  0
    2.0313    9.2480   -2.0484 H   0  0  0  0  0
    1.9733    7.4739   -1.9788 H   0  0  0  0  0
    0.2240    9.3393   -3.4972 H   0  0  0  0  0
   -0.0126    7.5901   -3.2068 H   0  0  0  0  0
   -0.5419    7.9859   -6.0767 H   0  0  0  0  0
    0.7198    7.5860   -8.1839 H   0  0  0  0  0
    3.1977    7.4742   -8.1529 H   0  0  0  0  0
    4.4443    7.7620   -6.0437 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3970895

>  <PubChem CID>
134154278

>  <Formula>
C21H25N3O3

>  <Molecular Weight>
367.449000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NC=C1)OCC2CN(CCO2)CC(=O)N3CCC4=CC=CC=C43

>  <Isomeric SMILES>
CC1=CC(=NC=C1)OC[C@@H]2CN(CCO2)CC(=O)N3CCC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H25N3O3/c1-16-6-8-22-20(12-16)27-15-18-13-23(10-11-26-18)14-21(25)24-9-7-17-4-2-3-5-19(17)24/h2-6,8,12,18H,7,9-11,13-15H2,1H3/t18-/m0/s1

>  <InChI Key>
QBMBRZQSSOYRMY-SFHVURJKSA-N

