
 CHEMBL249892

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.4196   -1.3621    1.5737 C   0  0  0  0  0
    2.7709   -0.9494    1.2011 N   0  0  0  0  0
    2.7034    0.3027    0.4341 C   0  0  0  0  0
    4.0899    0.7827    0.0015 C   0  0  0  0  0
    4.7249   -0.2422   -0.9439 C   0  0  0  0  0
    4.1236   -1.6615   -0.8274 C   0  0  0  0  0
    3.6526   -1.9905    0.6075 C   0  0  0  0  0
    3.0827   -3.4295    0.6444 C   0  0  0  0  0
    3.9377   -4.4728   -0.0262 C   0  0  0  0  0
    4.8850   -4.1327   -1.0045 C   0  0  0  0  0
    5.1621   -2.6854   -1.3348 C   0  0  0  0  0
    5.6386   -5.1528   -1.6273 C   0  0  0  0  0
    5.4187   -6.4905   -1.2836 C   0  0  0  0  0
    4.4621   -6.8232   -0.3267 C   0  0  0  0  0
    3.7236   -5.8217    0.2943 C   0  0  0  0  0
    6.5669   -4.7323   -2.5467 O   0  0  0  0  0
    7.3124   -5.7337   -3.2276 C   0  0  0  0  0
    3.9507    2.1663   -0.6394 C   0  0  0  0  0
    2.8885    2.5116   -1.1642 O   0  0  0  0  0
    5.0423    3.0289   -0.5998 N   0  0  0  0  0
    6.4339    2.5870   -0.6205 C   0  0  0  0  0
    6.9347    2.4392   -2.0764 C   0  0  0  0  0
    6.6557    3.6527   -2.9077 N   0  0  0  0  0
    5.2848    4.2179   -2.7321 C   0  0  0  0  0
    4.8924    4.3285   -1.2512 C   0  0  0  0  0
    7.1069    3.5302   -4.2450 C   0  0  0  0  0
    6.3271    3.8997   -5.3554 C   0  0  0  0  0
    6.7687    3.7209   -6.6756 C   0  0  0  0  0
    8.0243    3.1727   -6.9279 C   0  0  0  0  0
    8.8458    2.8590   -5.8430 C   0  0  0  0  0
    8.3958    3.0476   -4.5281 C   0  0  0  0  0
    8.5387    2.9170   -8.3017 C   0  0  0  0  0
    9.6965    2.5688   -8.4953 O   0  0  0  0  0
    7.6807    3.0483   -9.3581 N   0  0  0  0  0
    0.8880   -0.5399    2.0677 H   0  0  0  0  0
    1.4344   -2.1785    2.3020 H   0  0  0  0  0
    0.8260   -1.6636    0.7034 H   0  0  0  0  0
    2.2404    1.0788    1.0582 H   0  0  0  0  0
    2.0536    0.1772   -0.4438 H   0  0  0  0  0
    4.7051    0.8889    0.9047 H   0  0  0  0  0
    5.7996   -0.2814   -0.7316 H   0  0  0  0  0
    4.6411    0.0838   -1.9884 H   0  0  0  0  0
    3.2457   -1.7157   -1.4884 H   0  0  0  0  0
    4.5527   -1.9922    1.2398 H   0  0  0  0  0
    2.1077   -3.4643    0.1422 H   0  0  0  0  0
    2.9385   -3.7240    1.6916 H   0  0  0  0  0
    6.1456   -2.4532   -0.9047 H   0  0  0  0  0
    5.2449   -2.5663   -2.4228 H   0  0  0  0  0
    5.9782   -7.3002   -1.7390 H   0  0  0  0  0
    4.2932   -7.8644   -0.0647 H   0  0  0  0  0
    2.9762   -6.0967    1.0359 H   0  0  0  0  0
    7.9729   -5.2316   -3.9409 H   0  0  0  0  0
    6.6553   -6.3998   -3.7968 H   0  0  0  0  0
    7.9422   -6.2972   -2.5313 H   0  0  0  0  0
    6.5675    1.6540   -0.0719 H   0  0  0  0  0
    7.0275    3.3494   -0.1008 H   0  0  0  0  0
    8.0087    2.2363   -2.0178 H   0  0  0  0  0
    6.4487    1.5737   -2.5419 H   0  0  0  0  0
    5.2376    5.2245   -3.1648 H   0  0  0  0  0
    4.5534    3.5757   -3.2395 H   0  0  0  0  0
    5.5430    5.0435   -0.7333 H   0  0  0  0  0
    3.8642    4.6940   -1.1567 H   0  0  0  0  0
    5.3336    4.3211   -5.2343 H   0  0  0  0  0
    6.1062    4.0268   -7.4771 H   0  0  0  0  0
    9.8460    2.4630   -6.0099 H   0  0  0  0  0
    9.0918    2.8179   -3.7264 H   0  0  0  0  0
    6.6883    3.1979   -9.2775 H   0  0  0  0  0
    8.0501    2.8058  -10.2686 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 11  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 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 16  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 51  1  0  0  0
 16 17  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 17 54  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 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL249892

>  <PubChem CID>
44441909

>  <Formula>
C27H34N4O3

>  <Molecular Weight>
462.594000

>  <IUPAC Name>
4-[4-[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carbonyl]piperazin-1-yl]benzamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C27H34N4O3/c1-29-17-21(14-20-15-23-19(16-24(20)29)4-3-5-25(23)34-2)27(33)31-12-10-30(11-13-31)22-8-6-18(7-9-22)26(28)32/h3-9,20-21,24H,10-17H2,1-2H3,(H2,28,32)/t20-,21-,24-/m1/s1

>  <InChI Key>
CNTJSXKDQRSIGB-PQNGQFLHSA-N

