
 CHEMBL1089040

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.2006    0.9885   -0.5573 C   0  0  0  0  0
    1.2419    1.0598   -0.7518 N   0  0  0  0  0
    1.9719    0.9193    0.5135 C   0  0  0  0  0
    3.4765    1.0572    0.2893 C   0  0  0  0  0
    4.0258    1.2787    1.6988 C   0  0  0  0  0
    2.9166    1.8735    2.4679 N   0  0  0  0  0
    1.7439    2.0038    1.5874 C   0  0  0  0  0
    3.2668    3.0159    3.2004 C   0  0  0  0  0
    2.7969    4.2059    2.7821 N   0  0  0  0  0
    3.1557    5.2954    3.4552 C   0  0  0  0  0
    3.9842    5.3115    4.4932 N   0  0  0  0  0
    4.4485    4.1194    4.9190 C   0  0  0  0  0
    4.0880    2.9175    4.3246 C   0  0  0  0  0
    4.5313    1.6082    4.9167 C   0  0  0  0  0
    6.0322    1.3682    4.7748 C   0  0  0  0  0
    6.8919    2.1255    5.7941 C   0  0  0  0  0
    6.8364    3.6728    5.7615 C   0  0  0  0  0
    5.4058    4.1762    6.0818 C   0  0  0  0  0
    7.5112    4.3667    4.5743 C   0  0  0  0  0
    7.4465    5.7684    4.4593 C   0  0  0  0  0
    8.0630    6.4448    3.4028 C   0  0  0  0  0
    8.7729    5.7355    2.4418 C   0  0  0  0  0
    8.8752    4.3529    2.5470 C   0  0  0  0  0
    8.2605    3.6780    3.6077 C   0  0  0  0  0
    2.6885    6.5129    2.9974 N   0  0  0  0  0
   -0.6989    1.0358   -1.5303 H   0  0  0  0  0
   -0.5710    1.8239    0.0448 H   0  0  0  0  0
   -0.4921    0.0463   -0.0830 H   0  0  0  0  0
    1.4735    1.9561   -1.1817 H   0  0  0  0  0
    1.7727   -0.0721    0.9434 H   0  0  0  0  0
    3.7044    1.9331   -0.3322 H   0  0  0  0  0
    3.9190    0.1793   -0.1921 H   0  0  0  0  0
    4.2949    0.3159    2.1472 H   0  0  0  0  0
    4.9251    1.9051    1.6592 H   0  0  0  0  0
    0.8171    1.8318    2.1448 H   0  0  0  0  0
    1.6851    2.9823    1.0941 H   0  0  0  0  0
    4.2310    1.5650    5.9716 H   0  0  0  0  0
    3.9983    0.7721    4.4518 H   0  0  0  0  0
    6.2159    0.2977    4.9345 H   0  0  0  0  0
    6.3557    1.5816    3.7514 H   0  0  0  0  0
    7.9325    1.7924    5.6915 H   0  0  0  0  0
    6.5884    1.7960    6.7978 H   0  0  0  0  0
    7.4513    3.9763    6.6237 H   0  0  0  0  0
    4.9821    3.6143    6.9242 H   0  0  0  0  0
    5.4576    5.2121    6.4419 H   0  0  0  0  0
    6.9066    6.3616    5.1942 H   0  0  0  0  0
    7.9863    7.5267    3.3357 H   0  0  0  0  0
    9.2514    6.2586    1.6189 H   0  0  0  0  0
    9.4397    3.7937    1.8052 H   0  0  0  0  0
    8.3920    2.6015    3.6516 H   0  0  0  0  0
    2.4867    6.4295    2.0112 H   0  0  0  0  0
    3.3457    7.2296    3.2718 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  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
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  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
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089040

>  <PubChem CID>
46881855

>  <Formula>
C20H27N5

>  <Molecular Weight>
337.471000

>  <IUPAC Name>
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC(=NC3=C2CCCC(C3)C4=CC=CC=C4)N

>  <Isomeric SMILES>
CN[C@@H]1CCN(C1)C2=NC(=NC3=C2CCCC(C3)C4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C20H27N5/c1-22-16-10-11-25(13-16)19-17-9-5-8-15(14-6-3-2-4-7-14)12-18(17)23-20(21)24-19/h2-4,6-7,15-16,22H,5,8-13H2,1H3,(H2,21,23,24)/t15?,16-/m1/s1

>  <InChI Key>
ILOMBVURTLNCEQ-OEMAIJDKSA-N

