
 Mesulergine

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9864    1.4039   -1.7423 C   0  0  0  0  0
    2.4343    1.2085   -1.7021 N   0  0  0  0  0
    2.9459    1.6428   -0.3823 C   0  0  0  0  0
    4.3898    1.1893   -0.1208 C   0  0  0  0  0
    4.4416   -0.3489   -0.0624 C   0  0  0  0  0
    3.3292   -1.0548   -0.8848 C   0  0  0  0  0
    2.8999   -0.1456   -2.1137 C   0  0  0  0  0
    2.0055   -0.8697   -3.1848 C   0  0  0  0  0
    2.6258   -2.1697   -3.5646 C   0  0  0  0  0
    2.6197   -2.9246   -4.7135 C   0  0  0  0  0
    3.3745   -4.0540   -4.4708 N   0  0  0  0  0
    3.8362   -4.0553   -3.1687 C   0  0  0  0  0
    4.5877   -4.9628   -2.4160 C   0  0  0  0  0
    4.8829   -4.5989   -1.0912 C   0  0  0  0  0
    4.4835   -3.3662   -0.5555 C   0  0  0  0  0
    3.7664   -2.4438   -1.3293 C   0  0  0  0  0
    3.4157   -2.8570   -2.6217 C   0  0  0  0  0
    3.6641   -5.0734   -5.4526 C   0  0  0  0  0
    5.2931    1.6525   -1.2166 N   0  0  0  0  0
    5.8344    3.2340   -1.1483 S   0  0  0  0  0
    4.7552    4.0735   -1.6053 O   0  0  0  0  0
    6.5050    3.4548    0.1062 O   0  0  0  0  0
    6.9840    3.1030   -2.3799 N   0  0  0  0  0
    7.3011    4.3660   -3.0680 C   0  0  0  0  0
    8.1947    2.3358   -2.0211 C   0  0  0  0  0
    0.4599    0.6917   -1.0971 H   0  0  0  0  0
    0.6004    1.3147   -2.7624 H   0  0  0  0  0
    0.7237    2.4168   -1.4145 H   0  0  0  0  0
    2.3115    1.2513    0.4252 H   0  0  0  0  0
    2.8857    2.7355   -0.3241 H   0  0  0  0  0
    4.7563    1.5793    0.8358 H   0  0  0  0  0
    4.3253   -0.6622    0.9845 H   0  0  0  0  0
    5.4395   -0.6904   -0.3681 H   0  0  0  0  0
    2.4463   -1.1916   -0.2441 H   0  0  0  0  0
    3.8302    0.0286   -2.6726 H   0  0  0  0  0
    1.9000   -0.2353   -4.0728 H   0  0  0  0  0
    1.0060   -1.0688   -2.7810 H   0  0  0  0  0
    2.1569   -2.7543   -5.6768 H   0  0  0  0  0
    4.9210   -5.9101   -2.8230 H   0  0  0  0  0
    5.4485   -5.2891   -0.4689 H   0  0  0  0  0
    4.7518   -3.1295    0.4714 H   0  0  0  0  0
    3.3399   -4.7322   -6.4393 H   0  0  0  0  0
    3.1267   -5.9822   -5.1729 H   0  0  0  0  0
    4.7433   -5.2488   -5.4662 H   0  0  0  0  0
    4.8049    1.5922   -2.1133 H   0  0  0  0  0
    6.3963    4.8077   -3.4961 H   0  0  0  0  0
    7.9813    4.1732   -3.9046 H   0  0  0  0  0
    7.7757    5.0779   -2.3876 H   0  0  0  0  0
    7.9351    1.3553   -1.6118 H   0  0  0  0  0
    8.8052    2.8835   -1.2965 H   0  0  0  0  0
    8.7996    2.1573   -2.9162 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
Mesulergine

>  <PubChem CID>
68848

>  <Formula>
C18H26N4O2S

>  <Molecular Weight>
362.492000

>  <IUPAC Name>
(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C

>  <Isomeric SMILES>
CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1

>  <InChI Key>
JLVHTNZNKOSCNB-YSVLISHTSA-N

