
 CHEMBL190815

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.1607   -1.2449   -2.5299 C   0  0  0  0  0
    2.8366   -0.5819   -1.3661 C   0  0  0  0  0
    3.5048    0.6401   -1.5276 C   0  0  0  0  0
    4.1782    1.2619   -0.4576 C   0  0  0  0  0
    4.1416    0.6274    0.7916 C   0  0  0  0  0
    3.4826   -0.5908    0.9674 C   0  0  0  0  0
    2.8385   -1.1963   -0.1114 C   0  0  0  0  0
    4.7651    1.2126    1.8594 O   0  0  0  0  0
    4.8843    2.6073   -0.6443 C   0  0  0  0  0
    5.7847    2.6195   -1.9105 C   0  0  0  0  0
    6.6320    3.8999   -2.0330 C   0  0  0  0  0
    7.4780    3.8897   -3.2453 N   0  0  0  0  0
    6.6823    4.0935   -4.4796 C   0  0  0  0  0
    6.6499    5.5763   -4.6764 C   0  0  0  0  0
    7.7604    6.3142   -5.3744 C   0  0  0  0  0
    7.7632    6.1503   -3.8766 C   0  0  0  0  0
    8.4535    5.0075   -3.1979 C   0  0  0  0  0
    3.8881    3.7641   -0.5643 C   0  0  0  0  0
    3.6396    4.3653    0.6810 C   0  0  0  0  0
    2.7362    5.4223    0.8004 C   0  0  0  0  0
    2.0624    5.8925   -0.3243 C   0  0  0  0  0
    2.2846    5.2986   -1.5643 C   0  0  0  0  0
    3.1846    4.2365   -1.6832 C   0  0  0  0  0
    2.0475   -0.5550   -3.3723 H   0  0  0  0  0
    1.1596   -1.5851   -2.2473 H   0  0  0  0  0
    2.7512   -2.1028   -2.8656 H   0  0  0  0  0
    3.4891    1.1143   -2.5057 H   0  0  0  0  0
    3.4604   -1.0840    1.9344 H   0  0  0  0  0
    2.3329   -2.1484    0.0327 H   0  0  0  0  0
    4.6075    0.6660    2.6466 H   0  0  0  0  0
    5.5928    2.7361    0.1862 H   0  0  0  0  0
    5.1793    2.4788   -2.8097 H   0  0  0  0  0
    6.4636    1.7554   -1.8691 H   0  0  0  0  0
    7.2798    3.9383   -1.1471 H   0  0  0  0  0
    6.0041    4.7975   -2.0059 H   0  0  0  0  0
    5.6731    3.6764   -4.4399 H   0  0  0  0  0
    7.1966    3.6111   -5.3190 H   0  0  0  0  0
    5.6679    6.0184   -4.5915 H   0  0  0  0  0
    8.4714    5.7442   -5.9611 H   0  0  0  0  0
    7.5376    7.2950   -5.7776 H   0  0  0  0  0
    7.5612    6.9958   -3.2356 H   0  0  0  0  0
    9.3528    4.7233   -3.7574 H   0  0  0  0  0
    8.7698    5.2615   -2.1799 H   0  0  0  0  0
    4.1493    4.0035    1.5718 H   0  0  0  0  0
    2.5555    5.8747    1.7717 H   0  0  0  0  0
    1.3585    6.7155   -0.2327 H   0  0  0  0  0
    1.7531    5.6586   -2.4411 H   0  0  0  0  0
    3.3266    3.7863   -2.6614 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL190815

>  <PubChem CID>
44400175

>  <Formula>
C21H25NO

>  <Molecular Weight>
307.437000

>  <IUPAC Name>
2-[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-phenylpropyl]-4-methylphenol

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=C(C=C1)O)C(CCN2CC3CC3C2)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)O)C(CCN2C[C@H]3C[C@H]3C2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H25NO/c1-15-7-8-21(23)20(11-15)19(16-5-3-2-4-6-16)9-10-22-13-17-12-18(17)14-22/h2-8,11,17-19,23H,9-10,12-14H2,1H3/t17-,18+,19?

>  <InChI Key>
BZVDQWZORRJGHQ-DFNIBXOVSA-N

