
 CHEMBL71907

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.5407   -1.2925    0.0847 C   0  0  0  0  0
    4.3822   -0.3855    0.7846 O   0  0  0  0  0
    4.2987    0.9303    0.4254 C   0  0  0  0  0
    5.2516    1.7579    1.0150 C   0  0  0  0  0
    5.2865    3.1280    0.7304 C   0  0  0  0  0
    4.3722    3.7076   -0.1577 C   0  0  0  0  0
    3.4093    2.8614   -0.7295 C   0  0  0  0  0
    3.3668    1.4898   -0.4432 C   0  0  0  0  0
    4.3796    5.0707   -0.5114 N   0  0  0  0  0
    4.8186    5.2686   -1.9155 C   0  0  0  0  0
    4.7742    6.7616   -2.3220 C   0  0  0  0  0
    5.4689    7.6927   -1.4011 N   0  0  0  0  0
    4.8988    7.4679   -0.0463 C   0  0  0  0  0
    4.9876    6.0075    0.4557 C   0  0  0  0  0
    6.9283    7.5005   -1.3847 C   0  0  0  0  0
    7.6601    7.8639   -2.6813 C   0  0  0  0  0
    7.4562    9.2947   -3.2210 C   0  0  0  0  0
    7.8861   10.3884   -2.2604 C   0  0  0  0  0
    9.1349   11.0125   -2.3926 C   0  0  0  0  0
    9.9776   10.7630   -3.6152 C   0  0  0  0  0
    9.5576    9.5069   -4.3681 C   0  0  0  0  0
    8.1363    9.4242   -4.4901 O   0  0  0  0  0
    9.5436   11.9610   -1.4411 C   0  0  0  0  0
    8.7146   12.3094   -0.3639 C   0  0  0  0  0
    7.4481   11.7274   -0.2693 C   0  0  0  0  0
    7.0390   10.7827   -1.2139 C   0  0  0  0  0
    9.2330   13.3011    0.6229 C   0  0  0  0  0
   10.3460   13.7987    0.5062 O   0  0  0  0  0
    8.4431   13.6459    1.6848 N   0  0  0  0  0
    3.7749   -2.3023    0.4351 H   0  0  0  0  0
    3.7340   -1.2607   -0.9929 H   0  0  0  0  0
    2.4856   -1.0999    0.3039 H   0  0  0  0  0
    5.9845    1.3340    1.6970 H   0  0  0  0  0
    6.0675    3.7128    1.2032 H   0  0  0  0  0
    2.6604    3.2796   -1.3985 H   0  0  0  0  0
    2.5893    0.8964   -0.9111 H   0  0  0  0  0
    4.1643    4.7213   -2.6048 H   0  0  0  0  0
    5.8356    4.8786   -2.0497 H   0  0  0  0  0
    5.1541    6.8770   -3.3430 H   0  0  0  0  0
    3.7218    7.0731   -2.3744 H   0  0  0  0  0
    5.3875    8.1334    0.6763 H   0  0  0  0  0
    3.8448    7.7756   -0.0631 H   0  0  0  0  0
    6.0411    5.7668    0.6353 H   0  0  0  0  0
    4.4594    5.9382    1.4146 H   0  0  0  0  0
    7.1938    6.4653   -1.1408 H   0  0  0  0  0
    7.3600    8.1024   -0.5755 H   0  0  0  0  0
    7.3983    7.1499   -3.4726 H   0  0  0  0  0
    8.7251    7.6858   -2.4896 H   0  0  0  0  0
    6.3952    9.4397   -3.4568 H   0  0  0  0  0
    9.8526   11.6292   -4.2769 H   0  0  0  0  0
   11.0380   10.6917   -3.3484 H   0  0  0  0  0
    9.9771    9.5312   -5.3798 H   0  0  0  0  0
    9.9570    8.6053   -3.8937 H   0  0  0  0  0
   10.5141   12.4445   -1.5480 H   0  0  0  0  0
    6.7539   11.9805    0.5230 H   0  0  0  0  0
    6.0459   10.3446   -1.1240 H   0  0  0  0  0
    7.5202   13.2893    1.8680 H   0  0  0  0  0
    8.8289   14.3162    2.3368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  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 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71907

>  <PubChem CID>
10692095

>  <Formula>
C23H29N3O3

>  <Molecular Weight>
395.503000

>  <IUPAC Name>
(1R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CCC3C4=C(CCO3)C=C(C=C4)C(=O)N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CC[C@@H]3C4=C(CCO3)C=C(C=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C23H29N3O3/c1-28-20-5-3-19(4-6-20)26-13-11-25(12-14-26)10-8-22-21-7-2-18(23(24)27)16-17(21)9-15-29-22/h2-7,16,22H,8-15H2,1H3,(H2,24,27)/t22-/m1/s1

>  <InChI Key>
OCFFXDBBLHVFSW-JOCHJYFZSA-N

