
 CHEMBL2112969

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.0557    6.7626    5.4716 C   0  0  0  0  0
    4.1341    7.6909    5.4702 O   0  0  0  0  0
    5.3507    7.1941    5.0725 C   0  0  0  0  0
    6.4961    7.8368    5.5838 C   0  0  0  0  0
    7.7752    7.3882    5.2181 C   0  0  0  0  0
    7.9308    6.2918    4.3644 C   0  0  0  0  0
    6.7756    5.7143    3.8266 C   0  0  0  0  0
    5.4939    6.1512    4.1581 C   0  0  0  0  0
    6.9848    4.6446    2.8615 C   0  0  0  0  0
    6.1831    4.3282    1.8961 N   0  0  0  0  0
    6.8384    3.3049    1.1612 O   0  0  0  0  0
    8.2393    3.3149    1.5455 C   0  0  0  0  0
    8.1950    3.7949    2.9836 C   0  0  0  0  0
    9.3766    4.4649    3.6567 C   0  0  0  0  0
    9.2084    5.8961    3.9336 N   0  0  0  0  0
    9.0279    4.1353    0.5032 C   0  0  0  0  0
   10.4925    4.1659    0.6795 N   0  0  0  0  0
   11.1343    2.8399    0.6076 C   0  0  0  0  0
   11.2850    2.2651   -0.8197 C   0  0  0  0  0
   11.9965    3.1545   -1.7633 N   0  0  0  0  0
   11.3254    4.4775   -1.7261 C   0  0  0  0  0
   11.1261    5.0735   -0.3063 C   0  0  0  0  0
   13.4315    3.2906   -1.4346 C   0  0  0  0  0
   14.2755    2.0282   -1.7069 C   0  0  0  0  0
   15.5331    2.0960   -1.0177 O   0  0  0  0  0
   15.5225    1.8471    0.3289 C   0  0  0  0  0
   16.5059    2.5188    1.0627 C   0  0  0  0  0
   16.5980    2.3503    2.4457 C   0  0  0  0  0
   15.7115    1.4960    3.0876 C   0  0  0  0  0
   14.7442    0.8027    2.3705 C   0  0  0  0  0
   14.6519    0.9732    0.9855 C   0  0  0  0  0
   15.7945    1.3305    4.4142 F   0  0  0  0  0
    6.2712    8.8604    6.4720 O   0  0  0  0  0
    7.3026    9.8295    6.6008 C   0  0  0  0  0
    2.2221    7.2214    6.0118 H   0  0  0  0  0
    3.3241    5.8380    5.9943 H   0  0  0  0  0
    2.7150    6.5542    4.4528 H   0  0  0  0  0
    8.6630    7.8703    5.6110 H   0  0  0  0  0
    4.6387    5.6790    3.6870 H   0  0  0  0  0
    8.5579    2.2687    1.5143 H   0  0  0  0  0
    7.8929    2.9370    3.6030 H   0  0  0  0  0
   10.3159    4.3086    3.1256 H   0  0  0  0  0
    9.5333    3.9715    4.6263 H   0  0  0  0  0
    9.9534    6.2600    4.5243 H   0  0  0  0  0
    8.6457    5.1647    0.5336 H   0  0  0  0  0
    8.7647    3.7642   -0.4959 H   0  0  0  0  0
   10.6205    2.1100    1.2399 H   0  0  0  0  0
   12.1260    2.9303    1.0672 H   0  0  0  0  0
   11.7683    1.2849   -0.7640 H   0  0  0  0  0
   10.2874    2.0599   -1.2300 H   0  0  0  0  0
   11.8742    5.1942   -2.3497 H   0  0  0  0  0
   10.3440    4.3705   -2.2066 H   0  0  0  0  0
   12.1057    5.3642    0.0935 H   0  0  0  0  0
   10.5611    6.0110   -0.3825 H   0  0  0  0  0
   13.5807    3.6342   -0.4060 H   0  0  0  0  0
   13.8660    4.0844   -2.0580 H   0  0  0  0  0
   14.5067    1.9899   -2.7786 H   0  0  0  0  0
   13.7603    1.0887   -1.4954 H   0  0  0  0  0
   17.1989    3.1842    0.5535 H   0  0  0  0  0
   17.3537    2.8761    3.0198 H   0  0  0  0  0
   14.0754    0.1252    2.8916 H   0  0  0  0  0
   13.9100    0.3923    0.4503 H   0  0  0  0  0
    6.9043   10.6636    7.1866 H   0  0  0  0  0
    7.6068   10.2211    5.6242 H   0  0  0  0  0
    8.1587    9.4225    7.1477 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 33  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
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 15 44  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
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 23 24  1  0  0  0
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 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 33 34  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112969

>  <PubChem CID>
135405894

>  <Formula>
C25H31FN4O4

>  <Molecular Weight>
470.545000

>  <IUPAC Name>
(3R,3aR)-3-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-7,8-dimethoxy-3,3a,4,5-tetrahydro-[1,2]oxazolo[4,3-c]quinoline

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CN2)CN4CCN(CC4)CCOC5=CC=C(C=C5)F)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C3=NO[C@H]([C@@H]3CN2)CN4CCN(CC4)CCOC5=CC=C(C=C5)F)OC

>  <InChI Std. ID>
InChI=1S/C25H31FN4O4/c1-31-22-13-19-21(14-23(22)32-2)27-15-20-24(34-28-25(19)20)16-30-9-7-29(8-10-30)11-12-33-18-5-3-17(26)4-6-18/h3-6,13-14,20,24,27H,7-12,15-16H2,1-2H3/t20-,24-/m0/s1

>  <InChI Key>
AIWNTZODSQLIEU-RDPSFJRHSA-N

