
 CHEMBL60185

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.2513   -0.0416    0.5039 C   0  0  0  0  0
    2.5132    1.2164    0.0730 C   0  0  0  0  0
    1.0265    0.9902    0.0489 C   0  0  0  0  0
    0.4952   -0.3135    0.0689 C   0  0  0  0  0
   -0.9069   -0.4850    0.0534 C   0  0  0  0  0
   -1.7282    0.6416   -0.0112 C   0  0  0  0  0
   -1.2209    1.9432   -0.0570 C   0  0  0  0  0
    0.1685    2.0957   -0.0265 C   0  0  0  0  0
   -3.0316    0.1968   -0.0177 N   0  0  0  0  0
   -3.0666   -1.1707    0.0398 C   0  0  0  0  0
   -1.7673   -1.6211    0.0844 C   0  0  0  0  0
    1.2822   -1.4385    0.1365 O   0  0  0  0  0
    2.6540   -1.2331   -0.2407 C   0  0  0  0  0
    3.4270   -2.5433    0.0252 C   0  0  0  0  0
    3.4891   -2.8873    1.4516 N   0  0  0  0  0
    4.1495   -4.1747    1.6600 C   0  0  0  0  0
    4.1374   -4.5742    3.1175 C   0  0  0  0  0
    3.5945   -5.8045    3.5156 C   0  0  0  0  0
    3.6022   -6.1823    4.8600 C   0  0  0  0  0
    4.1539   -5.3367    5.8205 C   0  0  0  0  0
    4.6998   -4.1130    5.4384 C   0  0  0  0  0
    4.6945   -3.7351    4.0946 C   0  0  0  0  0
    4.3221    0.0634    0.2985 H   0  0  0  0  0
    3.1262   -0.1686    1.5869 H   0  0  0  0  0
    2.8360    1.5079   -0.9341 H   0  0  0  0  0
    2.7645    2.0353    0.7570 H   0  0  0  0  0
   -1.8743    2.8079   -0.1094 H   0  0  0  0  0
    0.5839    3.1016   -0.0567 H   0  0  0  0  0
   -3.8415    0.7998   -0.0575 H   0  0  0  0  0
   -4.0084   -1.7030    0.0451 H   0  0  0  0  0
   -1.4539   -2.6554    0.1356 H   0  0  0  0  0
    2.6828   -1.0553   -1.3251 H   0  0  0  0  0
    4.4442   -2.4431   -0.3714 H   0  0  0  0  0
    2.9250   -3.3531   -0.5190 H   0  0  0  0  0
    2.5340   -2.9369    1.8144 H   0  0  0  0  0
    5.1942   -4.1255    1.3288 H   0  0  0  0  0
    3.6540   -4.9510    1.0639 H   0  0  0  0  0
    3.1602   -6.4781    2.7807 H   0  0  0  0  0
    3.1766   -7.1370    5.1575 H   0  0  0  0  0
    4.1572   -5.6304    6.8666 H   0  0  0  0  0
    5.1280   -3.4504    6.1856 H   0  0  0  0  0
    5.1190   -2.7756    3.8057 H   0  0  0  0  0
  1 13  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL60185

>  <PubChem CID>
10613605

>  <Formula>
C19H20N2O

>  <Molecular Weight>
292.382000

>  <IUPAC Name>
N-benzyl-1-[(2R)-2,3,4,7-tetrahydropyrano[2,3-e]indol-2-yl]methanamine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC2=C(C3=C(C=C2)NC=C3)OC1CNCC4=CC=CC=C4

>  <Isomeric SMILES>
C1CC2=C(C3=C(C=C2)NC=C3)O[C@H]1CNCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H20N2O/c1-2-4-14(5-3-1)12-20-13-16-8-6-15-7-9-18-17(10-11-21-18)19(15)22-16/h1-5,7,9-11,16,20-21H,6,8,12-13H2/t16-/m1/s1

>  <InChI Key>
AERWLNZHDGJKMO-MRXNPFEDSA-N

