
 Tocris-0591

 90 99  0  0  0  0  0  0  0  0999 V2000
    5.5028   -1.6816   -0.9714 C   0  0  0  0  0
    4.6471   -1.0292   -0.1738 C   0  0  0  0  0
    3.4109   -0.3129   -0.6457 C   0  0  0  0  0
    3.4225    1.1310   -0.4177 N   0  0  0  0  0
    4.2766    1.8670   -1.3399 C   0  0  0  0  0
    4.4726    3.3617   -1.0339 C   0  0  0  0  0
    4.3463    3.7390    0.4714 C   0  0  0  0  0
    5.1334    4.9827    0.9007 C   0  0  0  0  0
    6.6001    4.5389    0.7350 C   0  0  0  0  0
    7.5084    5.1142    0.0083 N   0  0  0  0  0
    7.0325    6.2131   -0.6784 N   0  0  0  0  0
    7.9488    7.0608   -1.0443 C   0  0  0  0  0
    9.4545    6.8582   -0.8009 C   0  0  0  0  0
   10.2758    8.1537   -0.6410 C   0  0  0  0  0
    9.3697    9.3635   -0.4052 C   0  0  0  0  0
   10.0557   10.7684   -0.2801 C   0  0  0  0  0
    8.9733   11.8853    0.0579 C   0  0  0  0  0
    7.5761   11.6097   -0.4611 C   0  0  0  0  0
    7.3565   10.4439   -1.1786 C   0  0  0  0  0
    8.4021    9.4839   -1.5968 C   0  0  0  0  0
    7.5287    8.2582   -1.9067 C   0  0  0  0  0
    6.1270    8.6405   -1.8828 O   0  0  0  0  0
    6.1077    9.9222   -1.4011 C   0  0  0  0  0
    4.9905   10.6426   -1.0496 C   0  0  0  0  0
    5.1567   11.8830   -0.4305 C   0  0  0  0  0
    6.4484   12.3597   -0.1149 C   0  0  0  0  0
    3.7406   10.1497   -1.2609 O   0  0  0  0  0
    9.1188    9.9557   -2.8835 C   0  0  0  0  0
   10.0203   11.1768   -2.6848 C   0  0  0  0  0
   10.8701   11.0354   -1.4954 N   0  0  0  0  0
   11.7736   12.1809   -1.3113 C   0  0  0  0  0
   12.8690   12.2225   -2.3416 C   0  0  0  0  0
   14.1778   12.1187   -2.0738 C   0  0  0  0  0
    8.6767    9.0746    0.8260 O   0  0  0  0  0
    6.9885    3.2843    1.5330 C   0  0  0  0  0
    6.0133    2.1001    1.3119 C   0  0  0  0  0
    4.5363    2.5489    1.4047 C   0  0  0  0  0
    3.4069    1.5407    0.9960 C   0  0  0  0  0
    1.9644    2.1647    1.2600 C   0  0  0  0  0
    1.8482    3.6410    0.9504 C   0  0  0  0  0
    3.0049    4.3320    0.6563 C   0  0  0  0  0
    3.1021    5.7033    0.5194 C   0  0  0  0  0
    1.9654    6.4646    0.5879 C   0  0  0  0  0
    0.7485    5.8149    0.8351 C   0  0  0  0  0
    0.6900    4.4107    1.0347 C   0  0  0  0  0
    1.9946    7.8162    0.4605 O   0  0  0  0  0
    4.4151    6.1099    0.3655 O   0  0  0  0  0
    4.3831    2.9001    2.7972 O   0  0  0  0  0
    6.3683   -2.1897   -0.5563 H   0  0  0  0  0
    5.3651   -1.7208   -2.0473 H   0  0  0  0  0
    4.8347   -1.0363    0.8971 H   0  0  0  0  0
    2.5449   -0.7505   -0.1330 H   0  0  0  0  0
    3.2377   -0.5113   -1.7115 H   0  0  0  0  0
    3.8544    1.7878   -2.3505 H   0  0  0  0  0
    5.2645    1.4001   -1.4162 H   0  0  0  0  0
    5.4617    3.6382   -1.4179 H   0  0  0  0  0
    3.7603    3.9327   -1.6462 H   0  0  0  0  0
    5.0750    5.1392    1.9927 H   0  0  0  0  0
    9.8490    6.2787   -1.6438 H   0  0  0  0  0
    9.6038    6.2544    0.0999 H   0  0  0  0  0
   10.9154    8.2846   -1.5202 H   0  0  0  0  0
   10.9589    8.0246    0.2086 H   0  0  0  0  0
   10.7377   10.7203    0.5802 H   0  0  0  0  0
    8.9033   11.9369    1.1528 H   0  0  0  0  0
    9.2983   12.8750   -0.2779 H   0  0  0  0  0
    7.7077    7.9144   -2.9353 H   0  0  0  0  0
    4.2814   12.4577   -0.1371 H   0  0  0  0  0
    6.5521   13.2847    0.4466 H   0  0  0  0  0
    3.8692    9.2935   -1.7130 H   0  0  0  0  0
    9.7330    9.1343   -3.2765 H   0  0  0  0  0
    8.3889   10.1888   -3.6704 H   0  0  0  0  0
   10.6351   11.2637   -3.5876 H   0  0  0  0  0
    9.4141   12.0895   -2.6394 H   0  0  0  0  0
   12.2402   12.1209   -0.3192 H   0  0  0  0  0
   11.2300   13.1322   -1.3431 H   0  0  0  0  0
   12.5701   12.3824   -3.3743 H   0  0  0  0  0
   14.5462   11.9707   -1.0639 H   0  0  0  0  0
   14.9113   12.1751   -2.8726 H   0  0  0  0  0
    9.3273    9.0403    1.5484 H   0  0  0  0  0
    7.0000    3.5643    2.5927 H   0  0  0  0  0
    8.0056    2.9776    1.2648 H   0  0  0  0  0
    6.2557    1.6425    0.3528 H   0  0  0  0  0
    6.2200    1.3390    2.0749 H   0  0  0  0  0
    3.4730    0.6691    1.6596 H   0  0  0  0  0
    1.1999    1.6084    0.7038 H   0  0  0  0  0
    1.7361    2.0343    2.3261 H   0  0  0  0  0
   -0.1631    6.4041    0.9016 H   0  0  0  0  0
   -0.2662    3.9467    1.2645 H   0  0  0  0  0
    2.9325    8.0698    0.3533 H   0  0  0  0  0
    3.5368    3.3663    2.9246 H   0  0  0  0  0
  1  2  2  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4 38  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  7 37  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 47  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  9 35  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 30  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 17 18  1  0  0  0
 17 64  1  0  0  0
 17 65  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 66  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 67  1  0  0  0
 26 68  1  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 74  1  0  0  0
 31 75  1  0  0  0
 32 33  2  0  0  0
 32 76  1  0  0  0
 33 77  1  0  0  0
 33 78  1  0  0  0
 34 79  1  0  0  0
 35 36  1  0  0  0
 35 80  1  0  0  0
 35 81  1  0  0  0
 36 37  1  0  0  0
 36 82  1  0  0  0
 36 83  1  0  0  0
 37 38  1  0  0  0
 37 48  1  0  0  0
 38 39  1  0  0  0
 38 84  1  0  0  0
 39 40  1  0  0  0
 39 85  1  0  0  0
 39 86  1  0  0  0
 40 45  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 44 45  2  0  0  0
 44 87  1  0  0  0
 45 88  1  0  0  0
 46 89  1  0  0  0
 48 90  1  0  0  0
M  END

>  <Chemical Name>
Tocris-0591

>  <PubChem CID>
9604974

>  <Formula>
C38H42N4O6

>  <Molecular Weight>
650.776000

>  <IUPAC Name>
(4R,4aS,7E,7aS,12bS)-7-[(Z)-[(4S,4aR,7aR,12bR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O

>  <Isomeric SMILES>
C=CCN1CC[C@]23[C@H]4/C(=N/N=C\5/CC[C@@]6([C@@H]7CC8=C9[C@@]6([C@H]5OC9=C(C=C8)O)CCN7CC=C)O)/CC[C@]2([C@H]1CC1=C3C(=C(C=C1)O)O4)O

>  <InChI Std. ID>
InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23-,40-24+/t27-,28+,33-,34+,35+,36-,37-,38+/m0/s1

>  <InChI Key>
AJPSBXJNFJCCBI-PZQVLSSCSA-N

