
 CHEMBL251334

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.0586   -1.8567    3.0611 C   0  0  0  0  0
    3.1753   -1.5490    2.1795 N   0  0  0  0  0
    2.7848   -0.6771    1.0638 C   0  0  0  0  0
    4.0398   -0.0244    0.4335 C   0  0  0  0  0
    5.2406   -1.0004    0.4035 C   0  0  0  0  0
    4.7173   -2.4350    0.4111 C   0  0  0  0  0
    3.9496   -2.7300    1.7201 C   0  0  0  0  0
    3.1670   -4.0479    1.5101 C   0  0  0  0  0
    3.9432   -5.1279    0.7779 C   0  0  0  0  0
    5.1839   -4.8736    0.1483 C   0  0  0  0  0
    5.8061   -3.4924    0.2285 C   0  0  0  0  0
    5.8366   -5.9060   -0.5569 C   0  0  0  0  0
    5.2329   -7.1627   -0.6576 C   0  0  0  0  0
    3.9974   -7.4041   -0.0564 C   0  0  0  0  0
    3.3592   -6.3964    0.6604 C   0  0  0  0  0
    7.0489   -5.5815   -1.1103 O   0  0  0  0  0
    7.6517   -6.5386   -1.9710 C   0  0  0  0  0
    3.7372    0.4449   -0.9945 C   0  0  0  0  0
    2.8385   -0.0858   -1.6530 O   0  0  0  0  0
    4.5600    1.4157   -1.5627 N   0  0  0  0  0
    4.6321    1.4299   -3.0335 C   0  0  0  0  0
    5.0961    2.7728   -3.6259 C   0  0  0  0  0
    6.3210    3.2631   -2.9669 N   0  0  0  0  0
    6.1268    3.3931   -1.5086 C   0  0  0  0  0
    5.6861    2.0626   -0.8625 C   0  0  0  0  0
    7.5251    2.6468   -3.3397 C   0  0  0  0  0
    7.8761    2.5222   -4.6852 C   0  0  0  0  0
    9.0819    1.9180   -5.0445 C   0  0  0  0  0
    9.9319    1.4586   -4.0525 C   0  0  0  0  0
    9.5369    1.6337   -2.7423 C   0  0  0  0  0
    8.3715    2.2143   -2.3771 N   0  0  0  0  0
    1.6464   -0.9350    3.4875 H   0  0  0  0  0
    2.3907   -2.4654    3.9091 H   0  0  0  0  0
    1.2462   -2.3799    2.5461 H   0  0  0  0  0
    2.1388    0.1360    1.4207 H   0  0  0  0  0
    2.1839   -1.2427    0.3407 H   0  0  0  0  0
    4.2978    0.8381    1.0541 H   0  0  0  0  0
    5.8721   -0.8305    1.2859 H   0  0  0  0  0
    5.8742   -0.8415   -0.4751 H   0  0  0  0  0
    4.0293   -2.5278   -0.4443 H   0  0  0  0  0
    4.6875   -2.9158    2.5144 H   0  0  0  0  0
    2.2622   -3.8451    0.9225 H   0  0  0  0  0
    2.8546   -4.4432    2.4847 H   0  0  0  0  0
    6.5228   -3.4715    1.0588 H   0  0  0  0  0
    6.3547   -3.2670   -0.6935 H   0  0  0  0  0
    5.6963   -7.9780   -1.2021 H   0  0  0  0  0
    3.5293   -8.3802   -0.1519 H   0  0  0  0  0
    2.3915   -6.5978    1.1150 H   0  0  0  0  0
    8.5614   -6.0909   -2.3827 H   0  0  0  0  0
    6.9953   -6.7874   -2.8116 H   0  0  0  0  0
    7.9445   -7.4358   -1.4164 H   0  0  0  0  0
    3.6589    1.1699   -3.4643 H   0  0  0  0  0
    5.3314    0.6330   -3.3173 H   0  0  0  0  0
    5.2031    2.6875   -4.7137 H   0  0  0  0  0
    4.3065    3.5162   -3.4650 H   0  0  0  0  0
    7.0150    3.7986   -1.0085 H   0  0  0  0  0
    5.3342    4.1358   -1.3456 H   0  0  0  0  0
    6.5099    1.3438   -0.8427 H   0  0  0  0  0
    5.4051    2.2704    0.1724 H   0  0  0  0  0
    7.2354    2.9168   -5.4653 H   0  0  0  0  0
    9.3545    1.8221   -6.0912 H   0  0  0  0  0
   10.8790    0.9895   -4.2913 H   0  0  0  0  0
   10.1650    1.3058   -1.9192 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 11  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 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 16  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 48  1  0  0  0
 16 17  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  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 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL251334

>  <PubChem CID>
44441658

>  <Formula>
C25H32N4O2

>  <Molecular Weight>
420.557000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC=N5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C25H32N4O2/c1-27-17-20(14-19-15-21-18(16-22(19)27)6-5-7-23(21)31-2)25(30)29-12-10-28(11-13-29)24-8-3-4-9-26-24/h3-9,19-20,22H,10-17H2,1-2H3/t19-,20-,22-/m1/s1

>  <InChI Key>
ARCRUTVKCWPECU-KCZVDYSFSA-N

