
 Metergoline phenylmethyl ester

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.8356    1.4823   -2.1154 C   0  0  0  0  0
    2.2559    1.1655   -1.9769 N   0  0  0  0  0
    2.7139    1.5369   -0.6279 C   0  0  0  0  0
    4.1080    1.0047   -0.2755 C   0  0  0  0  0
    4.1148   -0.5357   -0.3174 C   0  0  0  0  0
    2.9634   -1.1533   -1.1439 C   0  0  0  0  0
    2.6395   -0.2176   -2.3836 C   0  0  0  0  0
    1.7157   -0.8834   -3.4730 C   0  0  0  0  0
    2.1935   -2.2562   -3.8035 C   0  0  0  0  0
    2.0760   -3.0583   -4.9149 C   0  0  0  0  0
    2.6999   -4.2562   -4.6308 N   0  0  0  0  0
    3.1927   -4.2492   -3.3413 C   0  0  0  0  0
    3.8585   -5.2005   -2.5615 C   0  0  0  0  0
    4.2094   -4.8205   -1.2565 C   0  0  0  0  0
    3.9324   -3.5393   -0.7600 C   0  0  0  0  0
    3.2955   -2.5786   -1.5588 C   0  0  0  0  0
    2.9079   -2.9919   -2.8386 C   0  0  0  0  0
    2.8186   -5.3589   -5.5573 C   0  0  0  0  0
    5.1892    1.6482   -1.1664 C   0  0  0  0  0
    6.5311    1.2456   -0.7981 N   0  0  0  0  0
    7.2562    1.8434    0.1826 C   0  0  0  0  0
    6.8943    2.8084    0.8387 O   0  0  0  0  0
    8.4311    1.1858    0.3181 O   0  0  0  0  0
    9.3306    1.6967    1.3090 C   0  0  0  0  0
    9.3795    0.7642    2.4942 C   0  0  0  0  0
   10.5691    0.1092    2.8436 C   0  0  0  0  0
   10.6146   -0.7319    3.9574 C   0  0  0  0  0
    9.4729   -0.9290    4.7315 C   0  0  0  0  0
    8.2847   -0.2843    4.3945 C   0  0  0  0  0
    8.2387    0.5605    3.2847 C   0  0  0  0  0
    0.2060    0.8149   -1.5163 H   0  0  0  0  0
    0.5164    1.4319   -3.1612 H   0  0  0  0  0
    0.6359    2.5123   -1.7968 H   0  0  0  0  0
    2.0063    1.1673    0.1282 H   0  0  0  0  0
    2.7150    2.6310   -0.5413 H   0  0  0  0  0
    4.3276    1.3016    0.7596 H   0  0  0  0  0
    4.0307   -0.9089    0.7127 H   0  0  0  0  0
    5.0836   -0.8990   -0.6801 H   0  0  0  0  0
    2.0617   -1.2110   -0.5177 H   0  0  0  0  0
    3.5998   -0.0954   -2.9073 H   0  0  0  0  0
    1.7052   -0.2661   -4.3790 H   0  0  0  0  0
    0.6872   -0.9681   -3.1026 H   0  0  0  0  0
    1.6053   -2.8849   -5.8737 H   0  0  0  0  0
    4.0858   -6.1926   -2.9343 H   0  0  0  0  0
    4.7145   -5.5395   -0.6143 H   0  0  0  0  0
    4.2279   -3.2980    0.2582 H   0  0  0  0  0
    2.5909   -5.0106   -6.5680 H   0  0  0  0  0
    2.1111   -6.1353   -5.2568 H   0  0  0  0  0
    3.8439   -5.7368   -5.5269 H   0  0  0  0  0
    5.1279    2.7394   -1.0877 H   0  0  0  0  0
    5.0667    1.3858   -2.2201 H   0  0  0  0  0
    6.9433    0.4202   -1.2106 H   0  0  0  0  0
    9.0871    2.7135    1.6388 H   0  0  0  0  0
   10.3154    1.7545    0.8324 H   0  0  0  0  0
   11.4715    0.2516    2.2531 H   0  0  0  0  0
   11.5426   -1.2316    4.2229 H   0  0  0  0  0
    9.5093   -1.5824    5.5991 H   0  0  0  0  0
    7.3934   -0.4341    4.9981 H   0  0  0  0  0
    7.3062    1.0663    3.0411 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 43  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 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
Metergoline phenylmethyl ester

>  <PubChem CID>
4090

>  <Formula>
C25H29N3O2

>  <Molecular Weight>
403.526000

>  <IUPAC Name>
benzyl N-[(4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl)methyl]carbamate

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

>  <Isomeric SMILES>
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)

>  <InChI Key>
WZHJKEUHNJHDLS-UHFFFAOYSA-N

