
 CHEMBL253654

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.8556   -1.0811    2.1121 C   0  0  0  0  0
    3.0706   -0.7091    1.3954 N   0  0  0  0  0
    2.8733    0.5738    0.6999 C   0  0  0  0  0
    4.1302    0.9803   -0.0745 C   0  0  0  0  0
    4.4457   -0.0379   -1.1828 C   0  0  0  0  0
    3.7119   -1.3842   -1.0015 C   0  0  0  0  0
    3.6849   -1.7692    0.5440 C   0  0  0  0  0
    3.1849   -3.2381    0.8267 C   0  0  0  0  0
    3.8202   -4.2170   -0.0988 C   0  0  0  0  0
    4.0284   -5.5741   -0.0270 C   0  0  0  0  0
    4.6345   -5.9580   -1.2078 N   0  0  0  0  0
    4.8041   -4.8701   -2.0385 C   0  0  0  0  0
    5.3296   -4.7368   -3.3235 C   0  0  0  0  0
    5.3173   -3.4448   -3.8729 C   0  0  0  0  0
    4.8156   -2.3408   -3.1649 C   0  0  0  0  0
    4.3149   -2.4837   -1.8627 C   0  0  0  0  0
    4.3112   -3.7831   -1.3439 C   0  0  0  0  0
    3.7298   -6.4320    0.9397 O   0  0  0  0  0
    3.9651    2.3891   -0.6494 C   0  0  0  0  0
    2.8513    2.9133   -0.7192 O   0  0  0  0  0
    5.0974    3.0357   -1.1231 N   0  0  0  0  0
    4.9813    4.4161   -1.6135 C   0  0  0  0  0
    5.5883    5.4122   -0.6003 C   0  0  0  0  0
    6.9855    5.0549   -0.2408 N   0  0  0  0  0
    7.1375    3.6354    0.1585 C   0  0  0  0  0
    6.4879    2.6506   -0.8383 C   0  0  0  0  0
    7.9214    5.4826   -1.1989 C   0  0  0  0  0
    8.2087    6.8442   -1.3030 C   0  0  0  0  0
    9.1373    7.2883   -2.2427 C   0  0  0  0  0
    9.7557    6.3642   -3.0703 C   0  0  0  0  0
    9.4264    5.0327   -2.9063 C   0  0  0  0  0
    8.5417    4.5813   -1.9894 N   0  0  0  0  0
    1.5131   -0.2533    2.7443 H   0  0  0  0  0
    2.0375   -1.9144    2.7981 H   0  0  0  0  0
    1.0393   -1.3442    1.4312 H   0  0  0  0  0
    2.6477    1.3502    1.4428 H   0  0  0  0  0
    2.0056    0.5232    0.0273 H   0  0  0  0  0
    4.9468    1.0073    0.6571 H   0  0  0  0  0
    5.5299   -0.2112   -1.1957 H   0  0  0  0  0
    4.2001    0.3771   -2.1689 H   0  0  0  0  0
    2.6720   -1.2696   -1.3392 H   0  0  0  0  0
    4.7435   -1.7775    0.8513 H   0  0  0  0  0
    2.0997   -3.3032    0.6851 H   0  0  0  0  0
    3.4146   -3.5139    1.8627 H   0  0  0  0  0
    4.9026   -6.8987   -1.4496 H   0  0  0  0  0
    5.7143   -5.5828   -3.8815 H   0  0  0  0  0
    5.7022   -3.2964   -4.8803 H   0  0  0  0  0
    4.8178   -1.3674   -3.6492 H   0  0  0  0  0
    4.0074   -7.3271    0.6858 H   0  0  0  0  0
    3.9373    4.6809   -1.8081 H   0  0  0  0  0
    5.5148    4.4679   -2.5697 H   0  0  0  0  0
    5.5146    6.4352   -0.9883 H   0  0  0  0  0
    4.9936    5.3885    0.3219 H   0  0  0  0  0
    8.1910    3.3794    0.3266 H   0  0  0  0  0
    6.6403    3.5202    1.1308 H   0  0  0  0  0
    7.0132    2.6392   -1.7978 H   0  0  0  0  0
    6.5632    1.6427   -0.4323 H   0  0  0  0  0
    7.7317    7.5530   -0.6339 H   0  0  0  0  0
    9.3769    8.3445   -2.3183 H   0  0  0  0  0
   10.4794    6.6701   -3.8167 H   0  0  0  0  0
    9.8781    4.2638   -3.5263 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  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 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 49  1  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 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253654

>  <PubChem CID>
44447016

>  <Formula>
C25H29N5O2

>  <Molecular Weight>
431.540000

>  <IUPAC Name>
[(6aR,9R,10aR)-5-hydroxy-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>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)O)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)O)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C25H29N5O2/c1-28-15-16(25(32)30-11-9-29(10-12-30)22-7-2-3-8-26-22)13-18-17-5-4-6-20-23(17)19(14-21(18)28)24(31)27-20/h2-8,16,18,21,27,31H,9-15H2,1H3/t16-,18-,21-/m1/s1

>  <InChI Key>
FJTBWSARWMWNOD-HGHGUNKESA-N

