
 CHEMBL148020

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.5681    1.1498   -0.8916 C   0  0  0  0  0
    1.3326    0.9247    0.4237 C   0  0  0  0  0
    2.8539    1.1386    0.2623 C   0  0  0  0  0
    3.1422    2.5909   -0.1706 C   0  0  0  0  0
    2.3189    3.6333    0.5551 C   0  0  0  0  0
    1.2173    3.2845    1.3687 C   0  0  0  0  0
    0.8588    1.8047    1.6143 C   0  0  0  0  0
    1.6180    1.3488    2.8967 C   0  0  0  0  0
    2.8053    0.4157    2.6220 C   0  0  0  0  0
    3.6344    0.8546    1.4988 N   0  0  0  0  0
    4.7455   -0.0757    1.2125 C   0  0  0  0  0
    5.7512   -0.2524    2.3649 C   0  0  0  0  0
    6.8738   -1.1789    1.9774 C   0  0  0  0  0
    8.1666   -0.8315    1.9633 C   0  0  0  0  0
   -0.6576    1.5985    1.8322 C   0  0  0  0  0
    0.5051    4.3212    2.0010 C   0  0  0  0  0
    0.8553    5.6538    1.8041 C   0  0  0  0  0
    1.9200    5.9975    0.9851 C   0  0  0  0  0
    2.6495    4.9870    0.3624 C   0  0  0  0  0
    0.1188    6.6047    2.4480 O   0  0  0  0  0
    1.0372    0.5891   -1.7076 H   0  0  0  0  0
    0.5256    2.2018   -1.1873 H   0  0  0  0  0
   -0.4624    0.7890   -0.8073 H   0  0  0  0  0
    1.1594   -0.1330    0.6707 H   0  0  0  0  0
    3.1968    0.4778   -0.5461 H   0  0  0  0  0
    2.9286    2.6879   -1.2433 H   0  0  0  0  0
    4.2103    2.8144   -0.0479 H   0  0  0  0  0
    1.9749    2.2138    3.4721 H   0  0  0  0  0
    0.9386    0.8110    3.5714 H   0  0  0  0  0
    3.3973    0.3840    3.5433 H   0  0  0  0  0
    2.4373   -0.6052    2.4553 H   0  0  0  0  0
    5.3060    0.3083    0.3489 H   0  0  0  0  0
    4.3447   -1.0559    0.9202 H   0  0  0  0  0
    5.2617   -0.6894    3.2421 H   0  0  0  0  0
    6.1423    0.7274    2.6658 H   0  0  0  0  0
    6.5989   -2.1975    1.7109 H   0  0  0  0  0
    8.4918    0.1690    2.2312 H   0  0  0  0  0
    8.9316   -1.5498    1.6843 H   0  0  0  0  0
   -0.9965    2.0182    2.7861 H   0  0  0  0  0
   -0.9068    0.5310    1.8536 H   0  0  0  0  0
   -1.2513    2.0675    1.0397 H   0  0  0  0  0
   -0.3252    4.1098    2.6680 H   0  0  0  0  0
    2.1999    7.0327    0.8234 H   0  0  0  0  0
    3.4880    5.2552   -0.2769 H   0  0  0  0  0
    0.4927    7.4756    2.2377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 24  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 19  1  0  0  0
  5  6  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL148020

>  <PubChem CID>
44364441

>  <Formula>
C18H25NO

>  <Molecular Weight>
271.404000

>  <IUPAC Name>


>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1C2CC3=C(C1(CCN2CCC=C)C)C=C(C=C3)O

>  <Isomeric SMILES>
CC1C2CC3=C([C@]1(CCN2CCC=C)C)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C18H25NO/c1-4-5-9-19-10-8-18(3)13(2)17(19)11-14-6-7-15(20)12-16(14)18/h4,6-7,12-13,17,20H,1,5,8-11H2,2-3H3/t13?,17?,18-/m0/s1

>  <InChI Key>
CJSCRZQGMXCHFS-SYGMWZTRSA-N

