
 SCHEMBL606041

 49 52  0  0  0  0  0  0  0  0999 V2000
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    2.1129    0.5870   -1.4536 N   0  0  0  0  0
    2.5152    1.8267   -0.7652 C   0  0  0  0  0
    3.8737    1.6507   -0.0809 C   0  0  0  0  0
    4.3509    2.8410   -0.7759 N   0  0  0  0  0
    3.2589    2.7535   -1.7304 C   0  0  0  0  0
    4.5784    4.0160   -0.0012 C   0  0  0  0  0
    3.5487    4.8611    0.1995 N   0  0  0  0  0
    3.7683    5.9145    0.9770 C   0  0  0  0  0
    4.8989    6.1488    1.6382 N   0  0  0  0  0
    5.9313    5.2962    1.4369 C   0  0  0  0  0
    5.8363    4.2162    0.5684 C   0  0  0  0  0
    7.0134    3.3342    0.2531 C   0  0  0  0  0
    8.1472    4.1154   -0.4114 C   0  0  0  0  0
    9.0411    4.8571    0.5759 C   0  0  0  0  0
    8.3584    5.9765    1.3658 C   0  0  0  0  0
    7.1749    5.5780    2.2785 C   0  0  0  0  0
    7.4441    4.5506    3.3884 C   0  0  0  0  0
    6.3772    3.8594    3.9970 C   0  0  0  0  0
    6.5973    2.9319    5.0186 C   0  0  0  0  0
    7.8883    2.6924    5.4745 C   0  0  0  0  0
    8.9542    3.3944    4.9214 C   0  0  0  0  0
    8.7326    4.3239    3.8998 C   0  0  0  0  0
    2.7252    6.7948    1.1759 N   0  0  0  0  0
    1.1294   -1.2096   -1.0129 H   0  0  0  0  0
    0.4505    0.2068   -0.1954 H   0  0  0  0  0
    1.9866   -0.5071    0.3610 H   0  0  0  0  0
    1.5246    0.7528   -2.2703 H   0  0  0  0  0
    1.7421    2.3290   -0.1728 H   0  0  0  0  0
    4.4700    0.7774   -0.3689 H   0  0  0  0  0
    3.8621    1.7385    1.0104 H   0  0  0  0  0
    2.7667    3.7025   -1.9609 H   0  0  0  0  0
    3.6165    2.3054   -2.6658 H   0  0  0  0  0
    7.3564    2.8156    1.1549 H   0  0  0  0  0
    6.7265    2.5385   -0.4427 H   0  0  0  0  0
    8.7814    3.4025   -0.9531 H   0  0  0  0  0
    7.7551    4.8138   -1.1616 H   0  0  0  0  0
    9.8686    5.3058    0.0111 H   0  0  0  0  0
    9.5057    4.1330    1.2529 H   0  0  0  0  0
    8.0195    6.7437    0.6556 H   0  0  0  0  0
    9.1265    6.4689    1.9769 H   0  0  0  0  0
    6.9457    6.4964    2.8429 H   0  0  0  0  0
    5.3492    4.0369    3.6850 H   0  0  0  0  0
    5.7564    2.4039    5.4605 H   0  0  0  0  0
    8.0615    1.9719    6.2690 H   0  0  0  0  0
    9.9630    3.2249    5.2892 H   0  0  0  0  0
    9.5932    4.8658    3.5168 H   0  0  0  0  0
    1.8483    6.3202    1.0175 H   0  0  0  0  0
    2.8487    7.2668    2.0598 H   0  0  0  0  0
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  1 25  1  0  0  0
  1 26  1  0  0  0
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  2  3  1  0  0  0
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  3 29  1  0  0  0
  4  5  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL606041

>  <PubChem CID>
44462953

>  <Formula>
C19H25N5

>  <Molecular Weight>
323.444000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CN(C1)C2=NC(=NC3=C2CCCCC3C4=CC=CC=C4)N

>  <Isomeric SMILES>
CNC1CN(C1)C2=NC(=NC3=C2CCCCC3C4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C19H25N5/c1-21-14-11-24(12-14)18-16-10-6-5-9-15(13-7-3-2-4-8-13)17(16)22-19(20)23-18/h2-4,7-8,14-15,21H,5-6,9-12H2,1H3,(H2,20,22,23)

>  <InChI Key>
LOWPMKOPHIPBRS-UHFFFAOYSA-N

