
 CHEMBL6455

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2890    0.6876   -1.0143 C   0  0  0  0  0
    2.5921    1.1402   -0.5487 N   0  0  0  0  0
    2.9608    0.5514    0.7416 C   0  0  0  0  0
    4.3817    0.9751    1.2037 C   0  0  0  0  0
    4.8409    2.2709    0.6755 N   0  0  0  0  0
    5.9385    2.8324    1.4636 C   0  0  0  0  0
    6.5546    4.0869    0.7966 C   0  0  0  0  0
    5.4808    5.0543    0.3165 C   0  0  0  0  0
    5.8378    6.3793    0.0071 C   0  0  0  0  0
    4.8769    7.2960   -0.4112 C   0  0  0  0  0
    3.5477    6.9031   -0.5174 C   0  0  0  0  0
    3.1809    5.5896   -0.2184 C   0  0  0  0  0
    4.1390    4.6377    0.1786 C   0  0  0  0  0
    3.7129    3.2114    0.5300 C   0  0  0  0  0
    2.6763    2.6193   -0.4957 C   0  0  0  0  0
    7.5693    3.7212   -0.2829 C   0  0  0  0  0
    7.1738    3.1815   -1.5143 C   0  0  0  0  0
    8.1219    2.8477   -2.4869 C   0  0  0  0  0
    9.4863    2.9954   -2.2351 C   0  0  0  0  0
    9.8813    3.5872   -1.0348 C   0  0  0  0  0
    8.9383    3.9273   -0.0587 C   0  0  0  0  0
   10.4215    2.7695   -3.2535 N   0  0  0  0  0
    0.4838    0.9654   -0.3247 H   0  0  0  0  0
    1.2794   -0.4017   -1.1310 H   0  0  0  0  0
    1.0631    1.1126   -1.9985 H   0  0  0  0  0
    2.9309   -0.5434    0.6835 H   0  0  0  0  0
    2.2341    0.8543    1.5077 H   0  0  0  0  0
    5.0981    0.2118    0.8761 H   0  0  0  0  0
    4.3870    0.9742    2.3016 H   0  0  0  0  0
    6.7232    2.0791    1.6136 H   0  0  0  0  0
    5.5680    3.1043    2.4624 H   0  0  0  0  0
    7.0951    4.6105    1.5993 H   0  0  0  0  0
    6.8748    6.6982    0.0882 H   0  0  0  0  0
    5.1659    8.3157   -0.6510 H   0  0  0  0  0
    2.7939    7.6192   -0.8344 H   0  0  0  0  0
    2.1307    5.3214   -0.3000 H   0  0  0  0  0
    3.2111    3.2884    1.5070 H   0  0  0  0  0
    1.6923    3.0374   -0.2434 H   0  0  0  0  0
    2.9220    2.9597   -1.5099 H   0  0  0  0  0
    6.1188    3.0247   -1.7322 H   0  0  0  0  0
    7.7770    2.4635   -3.4431 H   0  0  0  0  0
   10.9318    3.7880   -0.8455 H   0  0  0  0  0
    9.2853    4.3660    0.8737 H   0  0  0  0  0
   11.3558    2.5783   -2.9072 H   0  0  0  0  0
   10.1150    2.0781   -3.9310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6455

>  <PubChem CID>
13457932

>  <Formula>
C19H23N3

>  <Molecular Weight>
293.414000

>  <IUPAC Name>
4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=C(C=C4)N

>  <Isomeric SMILES>
CN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=C(C=C4)N

>  <InChI Std. ID>
InChI=1S/C19H23N3/c1-21-10-11-22-12-18(14-6-8-15(20)9-7-14)16-4-2-3-5-17(16)19(22)13-21/h2-9,18-19H,10-13,20H2,1H3

>  <InChI Key>
MQYSOFADODEXLT-UHFFFAOYSA-N

