
 CHEMBL562328

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5563    5.1075    3.7622 C   0  0  0  0  0
    5.0568    4.1217    2.7411 C   0  0  0  0  0
    4.0994    4.3542    2.0119 O   0  0  0  0  0
    5.7849    2.9561    2.7066 N   0  0  0  0  0
    5.5082    1.9116    1.7366 C   0  0  0  0  0
    6.1321    2.1704    0.3620 C   0  0  0  0  0
    7.6364    2.1912    0.3855 C   0  0  0  0  0
    8.4969    1.1043    0.2767 C   0  0  0  0  0
    8.1975   -0.3584    0.1411 C   0  0  0  0  0
    8.7995   -1.2074    1.1721 N   0  0  0  0  0
   10.2274   -1.4621    1.0015 C   0  0  0  0  0
   11.1792   -0.2707    1.1344 C   0  0  0  0  0
   10.9659    0.7802    0.0548 C   0  0  0  0  0
    9.7849    1.5958    0.2832 N   0  0  0  0  0
    9.7843    2.9548    0.5193 C   0  0  0  0  0
    8.4498    3.3604    0.5397 C   0  0  0  0  0
    8.1546    4.7340    0.7093 C   0  0  0  0  0
    9.1907    5.6541    0.8890 C   0  0  0  0  0
   10.5115    5.2146    0.9011 C   0  0  0  0  0
   10.8344    3.8680    0.7030 C   0  0  0  0  0
    9.0297    6.9999    1.0902 O   0  0  0  0  0
    7.7682    7.5454    0.7224 C   0  0  0  0  0
    8.4305   -0.8388    2.5329 C   0  0  0  0  0
    5.5966    4.6362    4.7481 H   0  0  0  0  0
    4.8749    5.9616    3.8112 H   0  0  0  0  0
    6.5509    5.4622    3.4799 H   0  0  0  0  0
    6.6944    2.9444    3.1541 H   0  0  0  0  0
    4.4212    1.8203    1.6282 H   0  0  0  0  0
    5.8803    0.9762    2.1650 H   0  0  0  0  0
    5.7591    3.1178   -0.0455 H   0  0  0  0  0
    5.7959    1.3911   -0.3328 H   0  0  0  0  0
    8.5007   -0.7021   -0.8563 H   0  0  0  0  0
    7.1121   -0.5136    0.1725 H   0  0  0  0  0
   10.5346   -2.2254    1.7285 H   0  0  0  0  0
   10.3850   -1.9352    0.0231 H   0  0  0  0  0
   12.2033   -0.6533    1.0404 H   0  0  0  0  0
   11.1052    0.1766    2.1326 H   0  0  0  0  0
   10.8619    0.3277   -0.9385 H   0  0  0  0  0
   11.8390    1.4373    0.0108 H   0  0  0  0  0
    7.1155    5.0408    0.7116 H   0  0  0  0  0
   11.3113    5.9353    1.0529 H   0  0  0  0  0
   11.8735    3.5581    0.6998 H   0  0  0  0  0
    7.8351    8.6323    0.8221 H   0  0  0  0  0
    6.9773    7.1996    1.3947 H   0  0  0  0  0
    7.5288    7.3188   -0.3211 H   0  0  0  0  0
    8.7995   -1.5849    3.2457 H   0  0  0  0  0
    7.3414   -0.8241    2.6443 H   0  0  0  0  0
    8.8216    0.1371    2.8382 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
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 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562328

>  <PubChem CID>
45268318

>  <Formula>
C18H25N3O2

>  <Molecular Weight>
315.417000

>  <IUPAC Name>
N-[2-(9-methoxy-2-methyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-11-yl)ethyl]acetamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NCCC1=C2CN(CCCN2C3=C1C=C(C=C3)OC)C

>  <Isomeric SMILES>
CC(=O)NCCC1=C2CN(CCCN2C3=C1C=C(C=C3)OC)C

>  <InChI Std. ID>
InChI=1S/C18H25N3O2/c1-13(22)19-8-7-15-16-11-14(23-3)5-6-17(16)21-10-4-9-20(2)12-18(15)21/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)

>  <InChI Key>
AJXXAUPRLYVAPM-UHFFFAOYSA-N

