
 A 77636 hydrochloride

 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.9975    1.0629    1.3569 C   0  0  0  0  0
    0.4953    0.7413    1.1368 C   0  0  0  0  0
    0.9308    1.2402   -0.2573 C   0  0  0  0  0
    0.0890    0.5361   -1.3416 C   0  0  0  0  0
   -1.4058    0.8547   -1.1223 C   0  0  0  0  0
   -1.8395    0.3573    0.2740 C   0  0  0  0  0
   -1.6275   -1.1701    0.3661 C   0  0  0  0  0
   -0.1254   -1.5245    0.1418 C   0  0  0  0  0
    0.7126   -0.7850    1.2301 C   0  0  0  0  0
    0.3084   -0.9901   -1.2582 C   0  0  0  0  0
    0.1227   -3.0666    0.2702 C   0  0  0  0  0
   -0.7165   -3.9281   -0.6981 C   0  0  0  0  0
   -0.3135   -5.3732   -0.6134 C   0  0  0  0  0
    0.9080   -5.7294   -0.0089 C   0  0  0  0  0
    1.2652   -7.0835    0.0838 C   0  0  0  0  0
    0.4267   -8.0729   -0.4304 C   0  0  0  0  0
   -0.7798   -7.7246   -1.0525 C   0  0  0  0  0
   -1.1524   -6.3718   -1.1483 C   0  0  0  0  0
   -2.3146   -6.0188   -1.7425 O   0  0  0  0  0
   -1.5823   -8.6843   -1.5602 O   0  0  0  0  0
    1.8642   -4.6546    0.4891 C   0  0  0  0  0
    1.4993   -3.3388    0.0811 O   0  0  0  0  0
    2.1127   -4.7383    2.0094 C   0  0  0  0  0
    3.0895   -3.7358    2.4233 N   0  0  0  0  0
    4.3699   -1.2979   -0.4569 Cl  0  0  0  0  0
   -1.3152    0.7217    2.3666 H   0  0  0  0  0
   -1.1601    2.1622    1.3061 H   0  0  0  0  0
    1.1013    1.2507    1.9172 H   0  0  0  0  0
    0.7912    2.3414   -0.3263 H   0  0  0  0  0
    2.0101    1.0274   -0.4179 H   0  0  0  0  0
    0.4012    0.8989   -2.3450 H   0  0  0  0  0
   -1.5746    1.9510   -1.2028 H   0  0  0  0  0
   -2.0187    0.3615   -1.9088 H   0  0  0  0  0
   -2.9149    0.5911    0.4320 H   0  0  0  0  0
   -2.2668   -1.6524   -0.4032 H   0  0  0  0  0
   -1.9617   -1.5317    1.3638 H   0  0  0  0  0
    0.4197   -1.1360    2.2446 H   0  0  0  0  0
    1.7950   -1.0028    1.1032 H   0  0  0  0  0
    1.3815   -1.2158   -1.4427 H   0  0  0  0  0
   -0.2804   -1.4681   -2.0678 H   0  0  0  0  0
   -0.1758   -3.3450    1.3063 H   0  0  0  0  0
   -0.6165   -3.6233   -1.7584 H   0  0  0  0  0
   -1.7790   -3.8343   -0.3903 H   0  0  0  0  0
    2.2044   -7.3720    0.5387 H   0  0  0  0  0
    0.7207   -9.1122   -0.3569 H   0  0  0  0  0
   -2.9231   -6.6687   -2.1208 H   0  0  0  0  0
   -1.3505   -9.6228   -1.5120 H   0  0  0  0  0
    2.8315   -4.8593   -0.0201 H   0  0  0  0  0
    2.4908   -5.7487    2.2800 H   0  0  0  0  0
    1.1685   -4.5775    2.5698 H   0  0  0  0  0
    4.0065   -3.9381    1.9621 H   0  0  0  0  0
    3.2284   -3.8138    3.4568 H   0  0  0  0  0
    4.2181   -0.1750    0.3234 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 10  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  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
A 77636 hydrochloride

>  <PubChem CID>
9951033

>  <Formula>
C20H28ClNO3

>  <Molecular Weight>
365.898000

>  <IUPAC Name>
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN.Cl

>  <Isomeric SMILES>
C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4.Cl

>  <InChI Std. ID>
InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20?;/m0./s1

>  <InChI Key>
BWHPNJVKFAPVOG-QYFJGNGUSA-N

