
 CHEMBL252029

 63 68  0  0  0  0  0  0  0  0999 V2000
    1.6514   -0.2755    1.5819 C   0  0  0  0  0
    3.0580   -0.1748    1.1912 N   0  0  0  0  0
    3.2695    1.0998    0.4768 C   0  0  0  0  0
    4.5945    1.1477   -0.2968 C   0  0  0  0  0
    4.5965    0.0747   -1.3989 C   0  0  0  0  0
    3.6468   -1.1128   -1.1111 C   0  0  0  0  0
    3.5922   -1.3564    0.4576 C   0  0  0  0  0
    2.9766   -2.7388    0.8916 C   0  0  0  0  0
    3.5338   -3.8515    0.0728 C   0  0  0  0  0
    3.6766   -5.2032    0.2834 C   0  0  0  0  0
    4.1989   -5.7506   -0.8708 N   0  0  0  0  0
    4.3791   -4.7726   -1.8253 C   0  0  0  0  0
    4.8283   -4.8126   -3.1452 C   0  0  0  0  0
    4.8575   -3.5900   -3.8356 C   0  0  0  0  0
    4.4829   -2.3834   -3.2244 C   0  0  0  0  0
    4.0685   -2.3515   -1.8847 C   0  0  0  0  0
    3.9987   -3.5856   -1.2293 C   0  0  0  0  0
    4.7768    2.5508   -0.8783 C   0  0  0  0  0
    3.7957    3.2594   -1.1198 O   0  0  0  0  0
    6.0669    3.0058   -1.1330 N   0  0  0  0  0
    7.2020    2.1388   -1.4591 C   0  0  0  0  0
    7.3109    1.9409   -2.9910 C   0  0  0  0  0
    7.2954    3.2464   -3.7172 N   0  0  0  0  0
    6.2050    4.1671   -3.2887 C   0  0  0  0  0
    6.1999    4.3250   -1.7588 C   0  0  0  0  0
    7.4479    3.0663   -5.1072 C   0  0  0  0  0
    8.6995    2.6638   -5.6065 C   0  0  0  0  0
    8.9066    2.4409   -6.9733 C   0  0  0  0  0
    7.8466    2.6193   -7.8653 C   0  0  0  0  0
    6.5954    3.0282   -7.4007 C   0  0  0  0  0
    6.4074    3.2533   -6.0313 C   0  0  0  0  0
    8.0429    2.3704   -9.2985 N   0  0  0  0  0
    7.0686    2.5235  -10.0504 O   0  0  0  0  0
    9.1688    2.0148   -9.6723 O   0  0  0  0  0
    1.3217    0.6424    2.0832 H   0  0  0  0  0
    1.4979   -1.0792    2.3089 H   0  0  0  0  0
    0.9969   -0.4435    0.7191 H   0  0  0  0  0
    3.2433    1.9164    1.2100 H   0  0  0  0  0
    2.4407    1.2829   -0.2230 H   0  0  0  0  0
    5.4079    0.9636    0.4167 H   0  0  0  0  0
    5.6215   -0.3015   -1.5077 H   0  0  0  0  0
    4.3351    0.5150   -2.3697 H   0  0  0  0  0
    2.6344   -0.8573   -1.4540 H   0  0  0  0  0
    4.6455   -1.4261    0.7753 H   0  0  0  0  0
    1.8902   -2.7391    0.7424 H   0  0  0  0  0
    3.1746   -2.9163    1.9552 H   0  0  0  0  0
    3.4428   -5.8297    1.1336 H   0  0  0  0  0
    4.3988   -6.7314   -1.0088 H   0  0  0  0  0
    5.1207   -5.7390   -3.6263 H   0  0  0  0  0
    5.1772   -3.5803   -4.8761 H   0  0  0  0  0
    4.5163   -1.4681   -3.8101 H   0  0  0  0  0
    7.1332    1.1762   -0.9515 H   0  0  0  0  0
    8.1067    2.6343   -1.0856 H   0  0  0  0  0
    8.2379    1.3924   -3.1957 H   0  0  0  0  0
    6.4711    1.3277   -3.3401 H   0  0  0  0  0
    6.3499    5.1527   -3.7467 H   0  0  0  0  0
    5.2284    3.7739   -3.5946 H   0  0  0  0  0
    7.1409    4.7689   -1.4122 H   0  0  0  0  0
    5.3873    4.9893   -1.4468 H   0  0  0  0  0
    9.5352    2.5394   -4.9205 H   0  0  0  0  0
    9.8932    2.1336   -7.3152 H   0  0  0  0  0
    5.7565    3.1711   -8.0776 H   0  0  0  0  0
    5.4145    3.5532   -5.7101 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 18  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 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  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 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL252029

>  <PubChem CID>
44447062

>  <Formula>
C26H29N5O3

>  <Molecular Weight>
459.550000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)C(=O)N5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]

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

>  <InChI Std. ID>
InChI=1S/C26H29N5O3/c1-28-16-18(13-22-21-3-2-4-23-25(21)17(15-27-23)14-24(22)28)26(32)30-11-9-29(10-12-30)19-5-7-20(8-6-19)31(33)34/h2-8,15,18,22,24,27H,9-14,16H2,1H3/t18-,22-,24-/m1/s1

>  <InChI Key>
JYURLFGIJFZTQW-IHLLOCCUSA-N

