
 SCHEMBL603142

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.2914    5.1243   -3.9007 C   0  0  0  0  0
    2.1359    4.6532   -3.1442 N   0  0  0  0  0
    1.8002    5.5669   -2.0474 C   0  0  0  0  0
    0.6311    5.0394   -1.2143 C   0  0  0  0  0
    0.7035    5.8676    0.0733 C   0  0  0  0  0
    2.0990    6.3279    0.1650 N   0  0  0  0  0
    2.8644    5.7559   -0.9488 C   0  0  0  0  0
    2.6803    6.1879    1.4296 C   0  0  0  0  0
    3.4790    5.1313    1.6576 N   0  0  0  0  0
    4.0599    5.0290    2.8516 C   0  0  0  0  0
    3.8882    5.8742    3.8616 N   0  0  0  0  0
    3.0803    6.9284    3.6341 C   0  0  0  0  0
    2.4426    7.1390    2.4108 C   0  0  0  0  0
    1.6159    8.3772    2.1911 C   0  0  0  0  0
    0.3038    8.3877    2.9841 C   0  0  0  0  0
    0.3987    7.8798    4.4268 C   0  0  0  0  0
    1.6406    8.3531    5.1468 C   0  0  0  0  0
    1.5258    9.2855    6.1890 C   0  0  0  0  0
    2.6601    9.7281    6.8677 C   0  0  0  0  0
    3.9150    9.2363    6.5220 C   0  0  0  0  0
    4.0394    8.3052    5.4895 C   0  0  0  0  0
    2.9144    7.8565    4.7742 C   0  0  0  0  0
    4.8570    3.9232    3.0769 N   0  0  0  0  0
    3.4964    4.4287   -4.7215 H   0  0  0  0  0
    4.1932    5.1738   -3.2810 H   0  0  0  0  0
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    3.3094    4.7825   -0.7069 H   0  0  0  0  0
    1.3882    8.5342    1.1311 H   0  0  0  0  0
    2.2213    9.2534    2.4637 H   0  0  0  0  0
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    0.3793    6.7823    4.4425 H   0  0  0  0  0
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    0.5520    9.6744    6.4765 H   0  0  0  0  0
    2.5637   10.4567    7.6693 H   0  0  0  0  0
    4.7999    9.5798    7.0504 H   0  0  0  0  0
    5.0293    7.9368    5.2240 H   0  0  0  0  0
    4.5655    3.1749    2.4653 H   0  0  0  0  0
    4.8757    3.7280    4.0684 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL603142

>  <PubChem CID>
25071004

>  <Formula>
C18H23N5

>  <Molecular Weight>
309.417000

>  <IUPAC Name>
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-benzo[1,2]cyclohepta[3,4-b]pyrimidin-2-amine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC(=NC3=C2CCCC4=CC=CC=C43)N

>  <Isomeric SMILES>
CN[C@@H]1CCN(C1)C2=NC(=NC3=C2CCCC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C18H23N5/c1-20-13-9-10-23(11-13)17-15-8-4-6-12-5-2-3-7-14(12)16(15)21-18(19)22-17/h2-3,5,7,13,20H,4,6,8-11H2,1H3,(H2,19,21,22)/t13-/m1/s1

>  <InChI Key>
ZNRXWEGEMFPRJE-CYBMUJFWSA-N

