
 CHEMBL3947432

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.6066   -0.6374    1.4593 C   0  0  0  0  0
    2.9717   -0.2651    0.1307 O   0  0  0  0  0
    3.4871    1.0079    0.1150 C   0  0  0  0  0
    2.6029    2.0807    0.1042 C   0  0  0  0  0
    3.1092    3.3684    0.0662 C   0  0  0  0  0
    4.4932    3.5772    0.0208 C   0  0  0  0  0
    5.4214    2.5150   -0.0007 C   0  0  0  0  0
    4.8814    1.2031    0.0291 C   0  0  0  0  0
    5.7726   -0.0123    0.0192 C   0  0  0  0  0
    7.2179    0.3243   -0.2843 C   0  0  0  0  0
    7.6152    1.5940    0.4759 C   0  0  0  0  0
    6.8267    2.7217   -0.0925 N   0  0  0  0  0
    7.3265    4.1050   -0.0132 C   0  0  0  0  0
    8.7029    4.2902   -0.6406 C   0  0  0  0  0
    9.8475    4.0401    0.3343 C   0  0  0  0  0
    9.7289    2.8398    1.1518 N   0  0  0  0  0
    9.1617    1.7156    0.3973 C   0  0  0  0  0
    2.0724   -1.5921    1.4054 H   0  0  0  0  0
    1.9380    0.0951    1.9280 H   0  0  0  0  0
    3.4998   -0.7831    2.0783 H   0  0  0  0  0
    1.5311    1.9115    0.1223 H   0  0  0  0  0
    2.4333    4.2195    0.0656 H   0  0  0  0  0
    4.8096    4.6142    0.0065 H   0  0  0  0  0
    5.7193   -0.4844    1.0081 H   0  0  0  0  0
    5.4170   -0.7402   -0.7194 H   0  0  0  0  0
    7.8492   -0.5280   -0.0062 H   0  0  0  0  0
    7.3452    0.4797   -1.3643 H   0  0  0  0  0
    7.3563    1.4885    1.5402 H   0  0  0  0  0
    7.2967    4.4696    1.0206 H   0  0  0  0  0
    6.6875    4.7600   -0.6142 H   0  0  0  0  0
    8.8038    3.6645   -1.5360 H   0  0  0  0  0
    8.7958    5.3280   -0.9873 H   0  0  0  0  0
    9.9463    4.9000    1.0077 H   0  0  0  0  0
   10.7865    3.9943   -0.2303 H   0  0  0  0  0
    9.1251    3.0316    1.9516 H   0  0  0  0  0
    9.5167    1.7050   -0.6412 H   0  0  0  0  0
    9.5846    0.8101    0.8516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3947432

>  <PubChem CID>
132820208

>  <Formula>
C14H20N2O

>  <Molecular Weight>
232.327000

>  <IUPAC Name>
(5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3N2CCCNC3

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@H]3N2CCCNC3

>  <InChI Std. ID>
InChI=1S/C14H20N2O/c1-17-14-5-2-4-13-12(14)7-6-11-10-15-8-3-9-16(11)13/h2,4-5,11,15H,3,6-10H2,1H3/t11-/m1/s1

>  <InChI Key>
AMAODCYTBRQIQI-LLVKDONJSA-N

