
 (+)-Bicuculline

 44 49  0  0  0  0  0  0  0  0999 V2000
    1.2015   -0.1243    0.4062 C   0  0  0  0  0
    2.6349   -0.0868    0.1412 N   0  0  0  0  0
    3.0354    1.2043   -0.4313 C   0  0  0  0  0
    4.5601    1.3592   -0.4940 C   0  0  0  0  0
    5.3124    0.0903   -0.8134 C   0  0  0  0  0
    6.7027    0.1583   -1.0129 C   0  0  0  0  0
    7.3910   -1.0183   -1.2051 C   0  0  0  0  0
    6.7569   -2.2348   -1.1853 C   0  0  0  0  0
    5.3975   -2.3429   -0.9867 C   0  0  0  0  0
    4.6464   -1.1635   -0.8199 C   0  0  0  0  0
    3.1200   -1.2286   -0.6861 C   0  0  0  0  0
    2.4053   -1.4267   -2.0765 C   0  0  0  0  0
    2.7138   -2.7096   -2.7784 C   0  0  0  0  0
    3.3610   -2.3824   -3.9689 C   0  0  0  0  0
    3.7597   -3.4593   -4.7263 C   0  0  0  0  0
    3.4415   -4.7046   -4.2368 C   0  0  0  0  0
    2.7654   -5.0303   -3.0742 C   0  0  0  0  0
    2.3702   -3.9652   -2.2923 C   0  0  0  0  0
    3.8949   -5.6841   -5.0912 O   0  0  0  0  0
    4.5310   -4.8932   -6.1275 C   0  0  0  0  0
    4.4264   -3.4672   -5.9132 O   0  0  0  0  0
    3.4780   -0.9775   -4.1520 C   0  0  0  0  0
    3.9583   -0.2874   -5.0395 O   0  0  0  0  0
    2.8387   -0.4289   -3.0501 O   0  0  0  0  0
    7.6140   -3.2725   -1.3802 O   0  0  0  0  0
    8.8603   -2.5639   -1.5434 C   0  0  0  0  0
    8.7299   -1.1336   -1.4111 O   0  0  0  0  0
    0.9422    0.6124    1.1749 H   0  0  0  0  0
    0.9024   -1.1021    0.7992 H   0  0  0  0  0
    0.5984    0.0954   -0.4807 H   0  0  0  0  0
    2.6472    2.0261    0.1847 H   0  0  0  0  0
    2.6005    1.3509   -1.4259 H   0  0  0  0  0
    4.9135    1.7085    0.4852 H   0  0  0  0  0
    4.8094    2.1313   -1.2317 H   0  0  0  0  0
    7.2296    1.1065   -1.0041 H   0  0  0  0  0
    4.9375   -3.3244   -0.9713 H   0  0  0  0  0
    2.9120   -2.1210   -0.0785 H   0  0  0  0  0
    1.3166   -1.3506   -1.9871 H   0  0  0  0  0
    2.5721   -6.0622   -2.8088 H   0  0  0  0  0
    1.8379   -4.1031   -1.3578 H   0  0  0  0  0
    4.0639   -5.1386   -7.0879 H   0  0  0  0  0
    5.5922   -5.1645   -6.1697 H   0  0  0  0  0
    9.5680   -2.9225   -0.7873 H   0  0  0  0  0
    9.2640   -2.7894   -2.5373 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 27  1  0  0  0
  7  8  2  0  0  0
  8 25  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
(+)-Bicuculline

>  <PubChem CID>
10237

>  <Formula>
C20H17NO6

>  <Molecular Weight>
367.357000

>  <IUPAC Name>
(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

>  <Isomeric SMILES>
CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

>  <InChI Std. ID>
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

>  <InChI Key>
IYGYMKDQCDOMRE-ZWKOTPCHSA-N

