
 CHEMBL253232

 60 65  0  0  0  0  0  0  0  0999 V2000
    1.6481   -0.7227    1.7686 C   0  0  0  0  0
    2.9925   -0.4397    1.2690 N   0  0  0  0  0
    3.0092    0.8995    0.6506 C   0  0  0  0  0
    4.2919    1.1662   -0.1462 C   0  0  0  0  0
    4.3853    0.1985   -1.3363 C   0  0  0  0  0
    3.5903   -1.1126   -1.1316 C   0  0  0  0  0
    3.5933   -1.4992    0.4104 C   0  0  0  0  0
    3.0915   -2.9617    0.7178 C   0  0  0  0  0
    3.7010   -3.9493   -0.2155 C   0  0  0  0  0
    3.9172   -5.3057   -0.1461 C   0  0  0  0  0
    4.4744   -5.7004   -1.3456 N   0  0  0  0  0
    4.6085   -4.6184   -2.1889 C   0  0  0  0  0
    5.0808   -4.4938   -3.4951 C   0  0  0  0  0
    5.0434   -3.2070   -4.0558 C   0  0  0  0  0
    4.5713   -2.0977   -3.3372 C   0  0  0  0  0
    4.1295   -2.2295   -2.0125 C   0  0  0  0  0
    4.1438   -3.5251   -1.4828 C   0  0  0  0  0
    4.3036    2.6241   -0.6090 C   0  0  0  0  0
    3.2440    3.2380   -0.7568 O   0  0  0  0  0
    5.5269    3.2275   -0.8583 N   0  0  0  0  0
    6.7868    2.5317   -1.1449 C   0  0  0  0  0
    7.0568    2.5327   -2.6683 C   0  0  0  0  0
    7.0287    3.9050   -3.2323 N   0  0  0  0  0
    5.8275    4.6864   -2.8356 C   0  0  0  0  0
    5.5438    4.6212   -1.3221 C   0  0  0  0  0
    8.2442    4.5933   -3.0867 C   0  0  0  0  0
    9.3562    4.1631   -3.8141 C   0  0  0  0  0
   10.5663    4.8462   -3.7084 C   0  0  0  0  0
   10.6473    5.9476   -2.8719 C   0  0  0  0  0
    9.5068    6.3182   -2.1844 C   0  0  0  0  0
    8.3211    5.6734   -2.2820 N   0  0  0  0  0
    1.2788    0.1099    2.3793 H   0  0  0  0  0
    1.6453   -1.5946    2.4303 H   0  0  0  0  0
    0.9337   -0.8875    0.9542 H   0  0  0  0  0
    2.9114    1.6509    1.4449 H   0  0  0  0  0
    2.1382    1.0254   -0.0087 H   0  0  0  0  0
    5.1391    1.0152    0.5352 H   0  0  0  0  0
    5.4429   -0.0380   -1.5050 H   0  0  0  0  0
    4.0404    0.6854   -2.2577 H   0  0  0  0  0
    2.5472   -0.9489   -1.4370 H   0  0  0  0  0
    4.6574   -1.5145    0.6985 H   0  0  0  0  0
    2.0044   -3.0273    0.5961 H   0  0  0  0  0
    3.3367   -3.2264    1.7535 H   0  0  0  0  0
    3.7170   -6.0293    0.6329 H   0  0  0  0  0
    4.7292   -6.6486   -1.5830 H   0  0  0  0  0
    5.4433   -5.3447   -4.0603 H   0  0  0  0  0
    5.3856   -3.0682   -5.0800 H   0  0  0  0  0
    4.5526   -1.1277   -3.8277 H   0  0  0  0  0
    6.7827    1.5098   -0.7663 H   0  0  0  0  0
    7.5842    3.0667   -0.6156 H   0  0  0  0  0
    7.9993    2.0156   -2.8808 H   0  0  0  0  0
    6.2692    1.9563   -3.1697 H   0  0  0  0  0
    5.8963    5.7286   -3.1739 H   0  0  0  0  0
    4.9714    4.2524   -3.3692 H   0  0  0  0  0
    6.3183    5.1405   -0.7483 H   0  0  0  0  0
    4.5960    5.1230   -1.1020 H   0  0  0  0  0
    9.2711    3.3177   -4.4893 H   0  0  0  0  0
   11.4282    4.5253   -4.2845 H   0  0  0  0  0
   11.5684    6.5081   -2.7651 H   0  0  0  0  0
    9.5108    7.1752   -1.5168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253232

>  <PubChem CID>
44447006

>  <Formula>
C25H29N5O

>  <Molecular Weight>
415.541000

>  <IUPAC Name>
[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C25H29N5O/c1-28-16-18(25(31)30-11-9-29(10-12-30)23-7-2-3-8-26-23)13-20-19-5-4-6-21-24(19)17(15-27-21)14-22(20)28/h2-8,15,18,20,22,27H,9-14,16H2,1H3/t18-,20-,22-/m1/s1

>  <InChI Key>
FWLWAUDKOMJKDK-SYYKKAFVSA-N

