
 CHEMBL249894

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.2081   -0.5681    1.1460 N   0  0  0  0  0
    3.0264    0.5598    1.6674 C   0  0  0  0  0
    4.0769    1.1588    0.7157 C   0  0  0  0  0
    4.8569    0.0729   -0.0456 C   0  0  0  0  0
    4.0142   -1.1411   -0.5097 C   0  0  0  0  0
    3.0891   -1.6454    0.6089 C   0  0  0  0  0
    2.2754   -2.8666    0.1498 C   0  0  0  0  0
    3.1491   -3.9646   -0.3835 C   0  0  0  0  0
    4.3873   -3.6813   -0.9857 C   0  0  0  0  0
    4.9470   -2.2706   -1.0115 C   0  0  0  0  0
    5.1625   -4.7412   -1.5063 C   0  0  0  0  0
    4.6956   -6.0571   -1.4167 C   0  0  0  0  0
    3.4668   -6.3289   -0.8216 C   0  0  0  0  0
    2.6916   -5.2903   -0.3166 C   0  0  0  0  0
    6.3593   -4.3806   -2.0701 O   0  0  0  0  0
    7.1718   -5.4203   -2.6037 C   0  0  0  0  0
    3.4540    2.1921   -0.2243 C   0  0  0  0  0
    2.2444    2.1287   -0.4710 O   0  0  0  0  0
    4.2635    3.1108   -0.8632 N   0  0  0  0  0
    5.4959    3.6395   -0.2366 C   0  0  0  0  0
    6.4011    4.4198   -1.2121 C   0  0  0  0  0
    5.6230    5.4277   -1.9634 N   0  0  0  0  0
    4.5224    4.7991   -2.7125 C   0  0  0  0  0
    3.5716    4.0663   -1.7532 C   0  0  0  0  0
    5.4097    6.6716   -1.3464 C   0  0  0  0  0
    6.4378    7.3138   -0.6351 C   0  0  0  0  0
    6.2454    8.5444    0.0072 C   0  0  0  0  0
    5.0164    9.2083   -0.0513 C   0  0  0  0  0
    3.9985    8.6089   -0.8005 C   0  0  0  0  0
    4.1978    7.3780   -1.4384 C   0  0  0  0  0
    4.7939   10.5263    0.6545 C   0  0  0  0  0
    3.6714   11.0951    0.4722 O   0  0  0  0  0
    5.7386   10.9523    1.3903 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    0.3119    1.1643    0.5455 H   0  0  0  0  0
   -0.0164   -1.0451   -0.0714 H   0  0  0  0  0
    1.5082    0.1786   -1.3539 H   0  0  0  0  0
    3.5529    0.1778    2.5527 H   0  0  0  0  0
    2.3535    1.3369    2.0492 H   0  0  0  0  0
    4.7763    1.6999    1.3625 H   0  0  0  0  0
    5.6435   -0.2904    0.6294 H   0  0  0  0  0
    5.3725    0.5011   -0.9142 H   0  0  0  0  0
    3.4015   -0.8282   -1.3638 H   0  0  0  0  0
    3.7190   -1.9825    1.4460 H   0  0  0  0  0
    1.5757   -2.5959   -0.6503 H   0  0  0  0  0
    1.6829   -3.2383    0.9954 H   0  0  0  0  0
    5.8573   -2.2843   -0.3982 H   0  0  0  0  0
    5.2503   -2.0243   -2.0376 H   0  0  0  0  0
    5.2702   -6.8977   -1.7943 H   0  0  0  0  0
    3.1144   -7.3566   -0.7495 H   0  0  0  0  0
    1.7348   -5.5261    0.1430 H   0  0  0  0  0
    8.0686   -4.9590   -3.0279 H   0  0  0  0  0
    6.6574   -5.9502   -3.4124 H   0  0  0  0  0
    7.4924   -6.1112   -1.8171 H   0  0  0  0  0
    6.0751    2.8180    0.1920 H   0  0  0  0  0
    5.1769    4.2868    0.5902 H   0  0  0  0  0
    7.2616    4.8294   -0.6767 H   0  0  0  0  0
    6.8182    3.7092   -1.9378 H   0  0  0  0  0
    3.9870    5.5069   -3.3537 H   0  0  0  0  0
    4.9572    4.0610   -3.3995 H   0  0  0  0  0
    3.0358    4.7711   -1.1056 H   0  0  0  0  0
    2.8172    3.5308   -2.3406 H   0  0  0  0  0
    7.4357    6.8919   -0.5862 H   0  0  0  0  0
    7.0678    9.0087    0.5552 H   0  0  0  0  0
    3.0393    9.1190   -0.8848 H   0  0  0  0  0
    3.3511    7.0020   -1.9994 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
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  8 47  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 10 11  1  0  0  0
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 16 17  1  0  0  0
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 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
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 22 23  1  0  0  0
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 22 59  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
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 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 67  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  34  -1  35   1
M  END

>  <Chemical Name>
CHEMBL249894

>  <PubChem CID>
44441911

>  <Formula>
C27H32N3NaO4

>  <Molecular Weight>
485.560000

>  <IUPAC Name>
sodium;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]benzoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=C(C=C5)C(=O)[O-].[Na+]

>  <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)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C27H33N3O4.Na/c1-28-17-21(14-20-15-23-19(16-24(20)28)4-3-5-25(23)34-2)26(31)30-12-10-29(11-13-30)22-8-6-18(7-9-22)27(32)33;/h3-9,20-21,24H,10-17H2,1-2H3,(H,32,33);/q;+1/p-1/t20-,21-,24-;/m1./s1

>  <InChI Key>
DMFIWHYUHMPBQZ-XDRBLFQPSA-M

