
 MLS002320750

 61 66  0  0  0  0  0  0  0  0999 V2000
   -0.0783   -2.6963    0.0193 C   0  0  0  0  0
    0.7980   -2.2290   -1.1400 C   0  0  0  0  0
    0.1792   -1.2132   -0.1879 C   0  0  0  0  0
    1.0609   -0.6474    0.9433 C   0  0  0  0  0
    1.4063    0.7786    0.7390 N   0  0  0  0  0
    1.9496    1.0314   -0.6132 C   0  0  0  0  0
    2.4765    2.4507   -0.7770 C   0  0  0  0  0
    3.2912    2.9558    0.4781 C   0  0  0  0  0
    4.5161    3.7937    0.1156 C   0  0  0  0  0
    5.3730    2.9464   -0.7573 C   0  0  0  0  0
    5.8350    3.3946   -1.7963 O   0  0  0  0  0
    5.5377    1.4798   -0.3562 C   0  0  0  0  0
    6.2871    0.6790   -1.1710 C   0  0  0  0  0
    6.5281   -0.8061   -1.1087 C   0  0  0  0  0
    6.9349   -1.4323   -2.3055 C   0  0  0  0  0
    7.1586   -2.8107   -2.3581 C   0  0  0  0  0
    6.9971   -3.5893   -1.2152 C   0  0  0  0  0
    6.6150   -2.9908   -0.0168 C   0  0  0  0  0
    6.3792   -1.6136    0.0430 C   0  0  0  0  0
    4.7164    0.9114    0.8523 C   0  0  0  0  0
    3.6429    1.8764    1.4921 C   0  0  0  0  0
    2.2103    1.3078    1.8951 C   0  0  0  0  0
    1.3315    2.4322    2.5933 C   0  0  0  0  0
    1.5122    3.8309    2.0028 C   0  0  0  0  0
    2.5008    4.0117    1.0689 C   0  0  0  0  0
    2.8867    5.2025    0.5580 C   0  0  0  0  0
    2.2091    6.3689    0.9258 C   0  0  0  0  0
    1.1492    6.2498    1.8646 C   0  0  0  0  0
    0.8149    4.9814    2.4220 C   0  0  0  0  0
    2.5604    7.5744    0.4365 O   0  0  0  0  0
    3.9789    5.0387   -0.2275 O   0  0  0  0  0
    4.2336    2.4770    2.6276 O   0  0  0  0  0
   -0.3782    1.0456   -3.9420 Cl  0  0  0  0  0
    0.6011   -3.3110    0.6491 H   0  0  0  0  0
   -0.9521   -3.1720   -0.4740 H   0  0  0  0  0
    0.3443   -2.0067   -2.1275 H   0  0  0  0  0
    1.9014   -2.1996   -1.0062 H   0  0  0  0  0
   -0.8088   -0.7508   -0.3970 H   0  0  0  0  0
    1.9924   -1.2471    1.0630 H   0  0  0  0  0
    0.4802   -0.7386    1.8877 H   0  0  0  0  0
    1.1784    0.8618   -1.3927 H   0  0  0  0  0
    2.7428    0.3074   -0.8594 H   0  0  0  0  0
    3.0672    2.4580   -1.7171 H   0  0  0  0  0
    1.6159    3.1276   -0.9907 H   0  0  0  0  0
    5.1284    3.9806    1.0307 H   0  0  0  0  0
    6.7235    1.1593   -2.0428 H   0  0  0  0  0
    7.0597   -0.8508   -3.2116 H   0  0  0  0  0
    7.4548   -3.2747   -3.2897 H   0  0  0  0  0
    7.1723   -4.6563   -1.2558 H   0  0  0  0  0
    6.5013   -3.5959    0.8744 H   0  0  0  0  0
    6.1087   -1.2191    0.9953 H   0  0  0  0  0
    4.2031   -0.0010    0.5162 H   0  0  0  0  0
    5.3907    0.5823    1.6651 H   0  0  0  0  0
    2.3500    0.5067    2.6571 H   0  0  0  0  0
    0.2653    2.1194    2.6019 H   0  0  0  0  0
    1.6582    2.5281    3.6513 H   0  0  0  0  0
    0.6118    7.1328    2.1855 H   0  0  0  0  0
    0.0353    4.9048    3.1688 H   0  0  0  0  0
    3.2878    7.6726   -0.1942 H   0  0  0  0  0
    4.2915    1.7845    3.3370 H   0  0  0  0  0
   -0.2084    2.1899   -3.1971 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 31  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
MLS002320750

>  <PubChem CID>
44246746

>  <Formula>
C27H28ClNO4

>  <Molecular Weight>
465.974000

>  <IUPAC Name>
(4R,4aS,6E,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O.Cl

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34C5C(=O)/C(=C/C6=CC=CC=C6)/C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O.Cl

>  <InChI Std. ID>
InChI=1S/C27H27NO4.ClH/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17;/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2;1H/b19-12+;/t21-,25?,26+,27-;/m1./s1

>  <InChI Key>
AHCJSCIBHORNDI-LCFORMMBSA-N

