
 CHEMBL3644383

 48 53  0  0  0  0  0  0  0  0999 V2000
   -0.8450    0.2137    7.8129 C   0  0  0  0  0
   -1.4834    1.4428    7.2638 C   0  0  0  0  0
    0.0232    1.3815    7.3986 C   0  0  0  0  0
    0.8472    1.2544    6.1348 C   0  0  0  0  0
    2.0884    1.8172    5.9734 C   0  0  0  0  0
    2.4892    1.4964    4.6886 N   0  0  0  0  0
    1.4691    0.7186    4.1763 C   0  0  0  0  0
    0.4677    0.5725    5.0170 N   0  0  0  0  0
    3.6801    1.8410    4.0110 C   0  0  0  0  0
    3.8822    1.3790    2.8295 N   0  0  0  0  0
    5.1473    1.7824    2.2155 C   0  0  0  0  0
    6.3211    1.1427    2.9483 C   0  0  0  0  0
    7.0069    0.2877    2.3801 O   0  0  0  0  0
    6.6318    1.6338    4.2269 N   0  0  0  0  0
    7.9153    1.2050    4.7907 C   0  0  0  0  0
    8.7649    2.4045    5.1830 C   0  0  0  0  0
    8.0004    3.2592    6.1608 C   0  0  0  0  0
    6.5913    3.3191    6.0609 C   0  0  0  0  0
    5.8758    2.5489    4.9729 C   0  0  0  0  0
    4.5563    2.7477    4.7949 C   0  0  0  0  0
    5.9168    4.0709    7.0306 C   0  0  0  0  0
    6.6434    4.7553    7.9848 C   0  0  0  0  0
    7.9833    4.7448    8.0499 N   0  0  0  0  0
    8.6734    3.9972    7.1544 C   0  0  0  0  0
   10.1858    3.9940    7.2794 C   0  0  0  0  0
   10.8514    4.3318    8.5961 C   0  0  0  0  0
   10.8616    2.9179    8.1011 C   0  0  0  0  0
   -0.9462    0.0139    8.8729 H   0  0  0  0  0
   -0.8413   -0.6766    7.1933 H   0  0  0  0  0
   -2.0235    2.0889    7.9452 H   0  0  0  0  0
   -1.9155    1.3873    6.2703 H   0  0  0  0  0
    0.4720    1.9661    8.1946 H   0  0  0  0  0
    2.6913    2.3915    6.6586 H   0  0  0  0  0
    1.5220    0.2959    3.1807 H   0  0  0  0  0
    5.1567    1.4218    1.1805 H   0  0  0  0  0
    5.2663    2.8711    2.1622 H   0  0  0  0  0
    8.4832    0.5888    4.0861 H   0  0  0  0  0
    7.6949    0.5720    5.6605 H   0  0  0  0  0
    9.0143    3.0100    4.3035 H   0  0  0  0  0
    9.6974    2.0311    5.6168 H   0  0  0  0  0
    4.0173    3.5328    5.3089 H   0  0  0  0  0
    4.8387    4.1424    7.0896 H   0  0  0  0  0
    6.1484    5.3478    8.7494 H   0  0  0  0  0
   10.7178    4.3436    6.3975 H   0  0  0  0  0
   10.2264    4.5676    9.4508 H   0  0  0  0  0
   11.7760    4.8959    8.5624 H   0  0  0  0  0
   11.7999    2.5150    7.7394 H   0  0  0  0  0
   10.2444    2.2009    8.6313 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 24  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3644383

>  <PubChem CID>
89979995

>  <Formula>
C21H21N5O

>  <Molecular Weight>
359.433000

>  <IUPAC Name>
9-cyclopropyl-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a][2,6]naphthyridin-5-one

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1C2=CN(C=N2)C3=NCC(=O)N4CCC5=C(C4=C3)C=CN=C5C6CC6

>  <Isomeric SMILES>
C1CC1C2=CN(C=N2)C3=NCC(=O)N4CCC5=C(C4=C3)C=CN=C5C6CC6

>  <InChI Std. ID>
InChI=1S/C21H21N5O/c27-20-10-23-19(25-11-17(24-12-25)13-1-2-13)9-18-15-5-7-22-21(14-3-4-14)16(15)6-8-26(18)20/h5,7,9,11-14H,1-4,6,8,10H2

>  <InChI Key>
BYWQDLWHKFJLHC-UHFFFAOYSA-N

