
 Meclinertant

 73 79  0  0  0  0  0  0  0  0999 V2000
    0.4161    1.7248    0.4715 C   0  0  0  0  0
    1.6502    1.4070    1.1182 O   0  0  0  0  0
    2.6518    2.3377    0.9713 C   0  0  0  0  0
    3.9939    1.8852    0.9794 C   0  0  0  0  0
    5.0280    2.8544    0.8446 C   0  0  0  0  0
    4.7182    4.2165    0.7350 C   0  0  0  0  0
    3.3944    4.6394    0.7399 C   0  0  0  0  0
    2.3679    3.7080    0.8582 C   0  0  0  0  0
    6.3213    2.3844    0.8402 O   0  0  0  0  0
    7.3544    3.2700    0.4326 C   0  0  0  0  0
    4.3583    0.4493    1.1437 C   0  0  0  0  0
    5.3213   -0.0687    2.0019 C   0  0  0  0  0
    5.3663   -1.4566    1.7854 C   0  0  0  0  0
    4.4277   -1.8242    0.9020 N   0  0  0  0  0
    3.8138   -0.6708    0.5040 N   0  0  0  0  0
    2.8739   -0.7649   -0.5689 C   0  0  0  0  0
    1.9769   -1.8777   -0.6771 C   0  0  0  0  0
    1.8117   -2.9327    0.2679 C   0  0  0  0  0
    0.9277   -3.9895    0.0512 C   0  0  0  0  0
    0.1658   -4.0015   -1.1033 C   0  0  0  0  0
    0.2684   -2.9582   -2.0177 C   0  0  0  0  0
    1.1461   -1.9009   -1.8214 C   0  0  0  0  0
    1.1500   -0.9339   -2.7513 N   0  0  0  0  0
    2.0038    0.0970   -2.6073 C   0  0  0  0  0
    2.8840    0.2236   -1.5556 C   0  0  0  0  0
   -0.9187   -5.3033   -1.3992 Cl  0  0  0  0  0
    6.2987   -2.4346    2.3774 C   0  0  0  0  0
    7.1658   -2.1216    3.1859 O   0  0  0  0  0
    6.1218   -3.7142    1.8895 N   0  0  0  0  0
    7.0549   -4.8492    2.1167 C   0  0  0  0  0
    7.2975   -5.1330    3.6339 C   0  0  0  0  0
    5.9403   -5.4034    4.3313 C   0  0  0  0  0
    5.2534   -6.6351    3.7092 C   0  0  0  0  0
    6.1534   -7.8671    3.9001 C   0  0  0  0  0
    7.5105   -7.6262    3.2198 C   0  0  0  0  0
    8.1691   -6.3934    3.8558 C   0  0  0  0  0
    7.2863   -7.3782    1.7200 C   0  0  0  0  0
    6.3968   -6.1333    1.5068 C   0  0  0  0  0
    5.0403   -6.4085    2.2022 C   0  0  0  0  0
    8.3629   -4.5303    1.3309 C   0  0  0  0  0
    9.4622   -5.0514    1.4538 O   0  0  0  0  0
    8.1864   -3.6581    0.3054 O   0  0  0  0  0
   -0.1507    0.7972    0.3503 H   0  0  0  0  0
    0.5716    2.1493   -0.5281 H   0  0  0  0  0
   -0.1779    2.4045    1.0903 H   0  0  0  0  0
    5.4894    4.9766    0.6626 H   0  0  0  0  0
    3.1615    5.6998    0.6659 H   0  0  0  0  0
    1.3482    4.0802    0.8850 H   0  0  0  0  0
    8.2913    2.7045    0.4208 H   0  0  0  0  0
    7.4783    4.0943    1.1420 H   0  0  0  0  0
    7.1736    3.6408   -0.5818 H   0  0  0  0  0
    5.9575    0.4982    2.6697 H   0  0  0  0  0
    2.3727   -2.9437    1.1997 H   0  0  0  0  0
    0.8454   -4.7870    0.7846 H   0  0  0  0  0
   -0.3494   -2.9641   -2.9126 H   0  0  0  0  0
    1.9656    0.8407   -3.3986 H   0  0  0  0  0
    3.5735    1.0591   -1.5447 H   0  0  0  0  0
    5.5361   -3.7333    1.0578 H   0  0  0  0  0
    7.7957   -4.2871    4.1182 H   0  0  0  0  0
    5.2825   -4.5302    4.2567 H   0  0  0  0  0
    6.1027   -5.5741    5.4033 H   0  0  0  0  0
    4.2882   -6.8075    4.1985 H   0  0  0  0  0
    6.2981   -8.0662    4.9690 H   0  0  0  0  0
    5.6718   -8.7560    3.4744 H   0  0  0  0  0
    8.1513   -8.5040    3.3590 H   0  0  0  0  0
    9.1785   -6.2571    3.4586 H   0  0  0  0  0
    8.2992   -6.5631    4.9330 H   0  0  0  0  0
    8.2466   -7.2672    1.2062 H   0  0  0  0  0
    6.8036   -8.2556    1.2704 H   0  0  0  0  0
    6.2273   -5.9973    0.4310 H   0  0  0  0  0
    4.5686   -7.2934    1.7562 H   0  0  0  0  0
    4.3423   -5.5785    2.0435 H   0  0  0  0  0
    9.0801   -3.5926   -0.0917 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 38  1  0  0  0
 30 31  1  0  0  0
 30 40  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 39  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
 38 39  1  0  0  0
 38 70  1  0  0  0
 39 71  1  0  0  0
 39 72  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 73  1  0  0  0
M  END

>  <Chemical Name>
Meclinertant

>  <PubChem CID>
119192

>  <Formula>
C32H31ClN4O5

>  <Molecular Weight>
587.073000

>  <IUPAC Name>
2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)

>  <InChI Key>
DYLJVOXRWLXDIG-UHFFFAOYSA-N

