
 CHEMBL252428

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.7111   -0.3149    1.6718 C   0  0  0  0  0
    3.1029   -0.1678    1.2461 N   0  0  0  0  0
    3.2792    1.1480    0.5975 C   0  0  0  0  0
    4.5539    1.2287   -0.2518 C   0  0  0  0  0
    4.4547    0.2428   -1.4265 C   0  0  0  0  0
    3.5922   -1.0044   -1.1168 C   0  0  0  0  0
    3.6394   -1.3001    0.4433 C   0  0  0  0  0
    3.1031   -2.7197    0.8635 C   0  0  0  0  0
    3.6642   -3.7769   -0.0199 C   0  0  0  0  0
    3.8863   -5.1185    0.1140 C   0  0  0  0  0
    4.3805   -5.6169   -1.0610 N   0  0  0  0  0
    4.4743   -4.5995   -1.9883 C   0  0  0  0  0
    4.8765   -4.5711   -3.3233 C   0  0  0  0  0
    4.8173   -3.3260   -3.9700 C   0  0  0  0  0
    4.4016   -2.1623   -3.3047 C   0  0  0  0  0
    4.0372   -2.1956   -1.9508 C   0  0  0  0  0
    4.0557   -3.4519   -1.3354 C   0  0  0  0  0
    3.6481   -6.1964    1.4006 Cl  0  0  0  0  0
    4.7516    2.6595   -0.7520 C   0  0  0  0  0
    3.7881    3.4199   -0.8630 O   0  0  0  0  0
    6.0342    3.0715   -1.0927 N   0  0  0  0  0
    7.1756    2.1962   -1.3831 C   0  0  0  0  0
    7.4064    2.0924   -2.9097 C   0  0  0  0  0
    7.5156    3.4475   -3.5194 N   0  0  0  0  0
    6.3845    4.3481   -3.1711 C   0  0  0  0  0
    6.2115    4.4188   -1.6425 C   0  0  0  0  0
    7.9305    3.4183   -4.8607 C   0  0  0  0  0
    9.2371    2.9975   -5.1615 C   0  0  0  0  0
    9.6953    2.9640   -6.4768 C   0  0  0  0  0
    8.8645    3.3443   -7.5190 C   0  0  0  0  0
    7.5701    3.7682   -7.2561 C   0  0  0  0  0
    7.1106    3.8094   -5.9338 C   0  0  0  0  0
    9.3026    3.3078   -8.7847 F   0  0  0  0  0
   10.9501    2.5638   -6.7258 F   0  0  0  0  0
    1.3798    0.5709    2.2268 H   0  0  0  0  0
    1.5940   -1.1557    2.3628 H   0  0  0  0  0
    1.0348   -0.4550    0.8210 H   0  0  0  0  0
    3.3059    1.9174    1.3798 H   0  0  0  0  0
    2.4123    1.3780   -0.0391 H   0  0  0  0  0
    5.4009    0.9724    0.3972 H   0  0  0  0  0
    5.4689   -0.0689   -1.7017 H   0  0  0  0  0
    4.0491    0.7422   -2.3169 H   0  0  0  0  0
    2.5487   -0.7970   -1.3924 H   0  0  0  0  0
    4.7112   -1.3401    0.6980 H   0  0  0  0  0
    2.0115   -2.7614    0.7709 H   0  0  0  0  0
    3.3646   -2.9187    1.9093 H   0  0  0  0  0
    4.6183   -6.5842   -1.2239 H   0  0  0  0  0
    5.2020   -5.4629   -3.8473 H   0  0  0  0  0
    5.1020   -3.2629   -5.0189 H   0  0  0  0  0
    4.3691   -1.2268   -3.8582 H   0  0  0  0  0
    7.0545    1.2034   -0.9502 H   0  0  0  0  0
    8.0555    2.6479   -0.9082 H   0  0  0  0  0
    8.3153    1.5033   -3.0769 H   0  0  0  0  0
    6.5670    1.5579   -3.3733 H   0  0  0  0  0
    6.5793    5.3597   -3.5468 H   0  0  0  0  0
    5.4537    3.9763   -3.6169 H   0  0  0  0  0
    7.1088    4.8460   -1.1783 H   0  0  0  0  0
    5.3689    5.0694   -1.3886 H   0  0  0  0  0
    9.9229    2.7179   -4.3674 H   0  0  0  0  0
    6.9234    4.0639   -8.0761 H   0  0  0  0  0
    6.0885    4.1375   -5.7680 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
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252428

>  <PubChem CID>
44447069

>  <Formula>
C26H27ClF2N4O

>  <Molecular Weight>
484.976000

>  <IUPAC Name>
[(6aR,9R,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)C(=O)N5CCN(CC5)C6=CC(=C(C=C6)F)F

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)C(=O)N5CCN(CC5)C6=CC(=C(C=C6)F)F

>  <InChI Std. ID>
InChI=1S/C26H27ClF2N4O/c1-31-14-15(11-18-17-3-2-4-22-24(17)19(13-23(18)31)25(27)30-22)26(34)33-9-7-32(8-10-33)16-5-6-20(28)21(29)12-16/h2-6,12,15,18,23,30H,7-11,13-14H2,1H3/t15-,18-,23-/m1/s1

>  <InChI Key>
JRUPWIBSWDLMQK-OMXJDXKCSA-N

