
 CHEMBL3339376

 50 56  0  0  0  0  0  0  0  0999 V2000
   -0.3544   -0.6623    3.1103 C   0  0  0  0  0
   -0.3703    0.8391    3.1133 C   0  0  0  0  0
    0.7578    0.1011    2.4332 C   0  0  0  0  0
    0.8755    0.0674    0.9382 C   0  0  0  0  0
    1.9662    0.9238    0.4697 N   0  0  0  0  0
    2.2964    0.6706   -0.9297 C   0  0  0  0  0
    2.6416    1.9243   -1.7317 C   0  0  0  0  0
    3.2243    3.0844   -0.9640 C   0  0  0  0  0
    4.6356    2.8624   -0.1010 C   0  0  0  0  0
    6.0711    3.1336   -0.1923 C   0  0  0  0  0
    6.1083    2.7429    1.3577 C   0  0  0  0  0
    4.4630    2.4205    1.8663 C   0  0  0  0  0
    3.3340    3.0971    0.4254 C   0  0  0  0  0
    1.8206    2.3637    0.7499 C   0  0  0  0  0
    0.5131    2.9927    0.1295 C   0  0  0  0  0
    0.9003    4.4296    0.0707 C   0  0  0  0  0
    2.2396    4.4979   -0.2210 C   0  0  0  0  0
    3.0679    5.1995    0.8762 C   0  0  0  0  0
    2.5641    5.9969    1.8710 C   0  0  0  0  0
    1.1830    6.1485    1.8561 C   0  0  0  0  0
    0.3577    5.3586    0.9951 C   0  0  0  0  0
    3.3292    6.5078    2.8602 O   0  0  0  0  0
    4.4772    4.3828    1.1487 O   0  0  0  0  0
    4.2119    4.4966   -0.8081 N   0  0  0  0  0
    5.5303    4.3565   -0.8507 C   0  0  0  0  0
    6.7698    2.2296   -1.0063 O   0  0  0  0  0
   -0.1273   -1.1682    4.0422 H   0  0  0  0  0
   -1.0834   -1.1769    2.4947 H   0  0  0  0  0
   -0.1494    1.3509    4.0432 H   0  0  0  0  0
   -1.1226    1.3312    2.5083 H   0  0  0  0  0
    1.7257    0.0694    2.9230 H   0  0  0  0  0
   -0.0757    0.3221    0.4549 H   0  0  0  0  0
    1.1002   -0.9718    0.6651 H   0  0  0  0  0
    1.4853    0.1512   -1.4567 H   0  0  0  0  0
    3.1543   -0.0127   -0.9477 H   0  0  0  0  0
    3.3630    1.6379   -2.5081 H   0  0  0  0  0
    1.7650    2.2688   -2.2919 H   0  0  0  0  0
    4.6636    1.7212    0.1040 H   0  0  0  0  0
    6.5180    3.5523    1.9737 H   0  0  0  0  0
    6.6888    1.8313    1.5411 H   0  0  0  0  0
    4.2930    1.3406    1.9818 H   0  0  0  0  0
    4.2207    2.9368    2.8053 H   0  0  0  0  0
    1.7314    2.4932    1.8396 H   0  0  0  0  0
    0.2560    2.6228   -0.8654 H   0  0  0  0  0
   -0.3527    2.8197    0.7766 H   0  0  0  0  0
    0.7100    6.7647    2.6178 H   0  0  0  0  0
   -0.7099    5.3292    1.2141 H   0  0  0  0  0
    4.2328    6.1887    2.6734 H   0  0  0  0  0
    6.1832    5.0544   -1.3933 H   0  0  0  0  0
    6.3276    2.1763   -1.8719 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 26  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 24 25  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3339376

>  <PubChem CID>
118716007

>  <Formula>
C21H24N2O3

>  <Molecular Weight>
352.434000

>  <IUPAC Name>


>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6(CCC3(C2CC7=C4C(=C(C=C7)O)O5)N=C6)O

>  <Isomeric SMILES>
C1CC1CN2CCC34C5[C@]6(CC[C@]3(C2CC7=C4C(=C(C=C7)O)O5)N=C6)O

>  <InChI Std. ID>
InChI=1S/C21H24N2O3/c24-14-4-3-13-9-15-21-6-5-19(25,11-22-21)18-20(21,16(13)17(14)26-18)7-8-23(15)10-12-1-2-12/h3-4,11-12,15,18,24-25H,1-2,5-10H2/t15?,18?,19-,20?,21-/m1/s1

>  <InChI Key>
BCCHLIMVXZLMOY-MZLSZBLOSA-N

