
 ERGOTAMINE

 78 85  0  0  0  0  0  0  0  0999 V2000
    1.4953   -0.1991   -1.3302 C   0  0  0  0  0
    2.5228   -0.3220   -0.2146 C   0  0  0  0  0
    3.6165   -1.3534   -0.5264 C   0  0  0  0  0
    3.4972   -2.4682   -1.0062 O   0  0  0  0  0
    4.8098   -0.7829   -0.1275 N   0  0  0  0  0
    6.1191   -1.3574   -0.4803 C   0  0  0  0  0
    7.3126   -0.3597   -0.5246 C   0  0  0  0  0
    8.4826   -0.7311   -0.5955 O   0  0  0  0  0
    6.9751    0.9754   -0.5608 N   0  0  0  0  0
    7.9383    2.0581   -0.5289 C   0  0  0  0  0
    7.1019    3.3107   -0.7661 C   0  0  0  0  0
    5.7233    2.9264   -0.2258 C   0  0  0  0  0
    5.6015    1.4630   -0.6512 C   0  0  0  0  0
    4.6215    0.5952    0.1616 C   0  0  0  0  0
    3.2757    0.9069   -0.1822 O   0  0  0  0  0
    4.7838    0.7639    1.5518 O   0  0  0  0  0
    6.4622   -2.5942    0.3804 C   0  0  0  0  0
    6.7499   -2.2826    1.8347 C   0  0  0  0  0
    8.0742   -2.1919    2.2858 C   0  0  0  0  0
    8.3522   -1.8709    3.6145 C   0  0  0  0  0
    7.3098   -1.6288    4.5056 C   0  0  0  0  0
    5.9888   -1.7269    4.0728 C   0  0  0  0  0
    5.7093   -2.0671    2.7479 C   0  0  0  0  0
    1.9515   -0.4681    1.1043 N   0  0  0  0  0
    1.1376   -1.5231    1.4448 C   0  0  0  0  0
    0.8206   -2.3927    0.6396 O   0  0  0  0  0
    0.6132   -1.4848    2.8838 C   0  0  0  0  0
    0.4084   -2.9276    3.3831 C   0  0  0  0  0
   -0.4337   -2.9736    4.5965 N   0  0  0  0  0
   -1.8178   -2.5056    4.2561 C   0  0  0  0  0
   -2.7269   -2.4827    5.5426 C   0  0  0  0  0
   -4.0059   -1.7677    5.2859 C   0  0  0  0  0
   -5.2465   -1.8142    5.8783 C   0  0  0  0  0
   -6.0448   -0.8910    5.2384 N   0  0  0  0  0
   -5.3351   -0.2504    4.2456 C   0  0  0  0  0
   -5.6870    0.7561    3.3446 C   0  0  0  0  0
   -4.6956    1.1724    2.4436 C   0  0  0  0  0
   -3.4149    0.6002    2.4386 C   0  0  0  0  0
   -3.0734   -0.4076    3.3509 C   0  0  0  0  0
   -4.0663   -0.8067    4.2555 C   0  0  0  0  0
   -1.7956   -1.1535    3.4682 C   0  0  0  0  0
   -0.6693   -0.6898    2.8914 C   0  0  0  0  0
   -0.4314   -4.3378    5.1325 C   0  0  0  0  0
    1.9828    0.0557   -2.2788 H   0  0  0  0  0
    0.7822    0.6045   -1.1156 H   0  0  0  0  0
    0.9327   -1.1234   -1.4891 H   0  0  0  0  0
    6.0135   -1.7073   -1.5170 H   0  0  0  0  0
    8.4046    2.0643    0.4622 H   0  0  0  0  0
    8.7130    1.9107   -1.2870 H   0  0  0  0  0
    7.5211    4.1941   -0.2768 H   0  0  0  0  0
    7.0319    3.5155   -1.8411 H   0  0  0  0  0
    5.7209    3.0322    0.8653 H   0  0  0  0  0
    4.9225    3.5498   -0.6333 H   0  0  0  0  0
    5.3309    1.4191   -1.7155 H   0  0  0  0  0
    5.6428    0.3595    1.7641 H   0  0  0  0  0
    7.3320   -3.1071   -0.0509 H   0  0  0  0  0
    5.6454   -3.3260    0.3415 H   0  0  0  0  0
    8.9027   -2.3696    1.6011 H   0  0  0  0  0
    9.3840   -1.8110    3.9517 H   0  0  0  0  0
    7.5278   -1.3732    5.5393 H   0  0  0  0  0
    5.1756   -1.5429    4.7706 H   0  0  0  0  0
    4.6719   -2.1506    2.4306 H   0  0  0  0  0
    2.2751    0.1825    1.8077 H   0  0  0  0  0
    1.3443   -0.9776    3.5258 H   0  0  0  0  0
    1.4024   -3.3405    3.6032 H   0  0  0  0  0
   -0.0252   -3.5722    2.6062 H   0  0  0  0  0
   -2.2697   -3.2332    3.5623 H   0  0  0  0  0
   -2.2011   -1.9777    6.3629 H   0  0  0  0  0
   -2.9511   -3.5057    5.8660 H   0  0  0  0  0
   -5.6342   -2.4071    6.6957 H   0  0  0  0  0
   -7.0115   -0.7031    5.4645 H   0  0  0  0  0
   -6.6771    1.1981    3.3342 H   0  0  0  0  0
   -4.9297    1.9529    1.7223 H   0  0  0  0  0
   -2.6971    0.9434    1.6997 H   0  0  0  0  0
   -0.6487    0.2671    2.3800 H   0  0  0  0  0
    0.5952   -4.6783    5.3119 H   0  0  0  0  0
   -0.9143   -5.0514    4.4555 H   0  0  0  0  0
   -0.9288   -4.3836    6.1060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 42  1  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 29 43  1  0  0  0
 29 30  1  0  0  0
 30 41  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 33  2  0  0  0
 32 40  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 37 38  2  0  0  0
 37 73  1  0  0  0
 38 39  1  0  0  0
 38 74  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  2  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
 43 77  1  0  0  0
 43 78  1  0  0  0
M  END

>  <Chemical Name>
ERGOTAMINE

>  <PubChem CID>
8223

>  <Formula>
C33H35N5O5

>  <Molecular Weight>
581.673000

>  <IUPAC Name>


>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

>  <Isomeric SMILES>
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

>  <InChI Std. ID>
InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

>  <InChI Key>
XCGSFFUVFURLIX-VFGNJEKYSA-N

