
 DC6S

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.4745   -0.2114   -0.9306 C   0  0  0  0  0
    1.3612    0.5892   -0.0901 N   0  0  0  0  0
    2.3951    1.2384   -0.8967 C   0  0  0  0  0
    3.3811    1.9803   -0.0028 C   0  0  0  0  0
    2.7228    2.8176    1.1175 C   0  0  0  0  0
    1.6104    2.0790    1.8578 C   0  0  0  0  0
    0.6345    1.5509    0.7671 C   0  0  0  0  0
   -0.0159    2.7778   -0.0034 C   0  0  0  0  0
    0.8036    4.0556    0.0202 C   0  0  0  0  0
    2.0631    4.0382    0.6074 C   0  0  0  0  0
    2.7657    5.1721    0.9594 C   0  0  0  0  0
    2.2754    6.4146    0.6008 C   0  0  0  0  0
    1.0684    6.4593   -0.1228 C   0  0  0  0  0
    0.3215    5.2940   -0.3910 C   0  0  0  0  0
    2.8366    7.6298    0.8659 O   0  0  0  0  0
    3.5321    7.7253    2.1045 C   0  0  0  0  0
    3.8815    4.8802    1.7075 O   0  0  0  0  0
    3.8230    3.4306    1.9809 C   0  0  0  0  0
    3.6961    3.1803    3.4937 C   0  0  0  0  0
    3.0567    1.8240    3.8900 C   0  0  0  0  0
    2.2355    1.0839    2.8206 C   0  0  0  0  0
    5.0040    3.1774    4.0861 O   0  0  0  0  0
    5.8906    4.5337    4.2074 S   0  0  0  0  0
    5.0168    5.6329    4.5412 O   0  0  0  0  0
    7.0598    4.2234    5.0000 O   0  0  0  0  0
    6.3933    4.7923    2.7001 O   0  0  0  0  0
   -0.2780   -0.7247   -0.3226 H   0  0  0  0  0
    1.0464   -0.9951   -1.4412 H   0  0  0  0  0
   -0.0397    0.3811   -1.6938 H   0  0  0  0  0
    1.9680    1.9215   -1.6403 H   0  0  0  0  0
    2.9577    0.4838   -1.4611 H   0  0  0  0  0
    4.0450    1.2345    0.4561 H   0  0  0  0  0
    4.0217    2.6117   -0.6332 H   0  0  0  0  0
    1.0266    2.7710    2.4884 H   0  0  0  0  0
   -0.1729    1.0064    1.2744 H   0  0  0  0  0
   -0.2628    2.5206   -1.0388 H   0  0  0  0  0
   -0.9683    2.9968    0.4978 H   0  0  0  0  0
    0.6706    7.4248   -0.4306 H   0  0  0  0  0
   -0.6473    5.3800   -0.8772 H   0  0  0  0  0
    3.6553    8.7884    2.3341 H   0  0  0  0  0
    4.5317    7.2918    2.0189 H   0  0  0  0  0
    2.9676    7.2717    2.9268 H   0  0  0  0  0
    4.8019    3.0502    1.6612 H   0  0  0  0  0
    3.1129    3.9847    3.9587 H   0  0  0  0  0
    3.8088    1.1347    4.2938 H   0  0  0  0  0
    2.3864    2.0294    4.7372 H   0  0  0  0  0
    2.8870    0.3772    2.2953 H   0  0  0  0  0
    1.4588    0.4836    3.3090 H   0  0  0  0  0
    5.6720    5.2470    2.2095 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 21  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 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
DC6S

>  <PubChem CID>
44414725

>  <Formula>
C18H23NO6S

>  <Molecular Weight>
381.443000

>  <IUPAC Name>
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] hydrogen sulfate

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)OS(=O)(=O)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C18H23NO6S/c1-19-8-7-18-11-4-6-14(25-26(20,21)22)17(18)24-16-13(23-2)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17H,4,6-9H2,1-2H3,(H,20,21,22)/t11-,12+,14-,17-,18-/m0/s1

>  <InChI Key>
UFGYWOICNCSHBB-XSSYPUMDSA-N

