
 CHEMBL297440

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.4562    0.6445   -0.1966 C   0  0  0  0  0
    2.8151    0.0636    0.0959 C   0  0  0  0  0
    3.2663   -0.8696   -0.6858 N   0  0  0  0  0
    4.4851   -1.4720   -0.3773 N   0  0  0  0  0
    5.5843   -0.7793   -0.2637 C   0  0  0  0  0
    5.6754    0.7105   -0.2496 C   0  0  0  0  0
    6.6918    1.3656   -0.9571 C   0  0  0  0  0
    6.7844    2.7417   -0.8371 C   0  0  0  0  0
    5.9048    3.4575   -0.0386 C   0  0  0  0  0
    6.2595    4.8984   -0.0895 C   0  0  0  0  0
    7.2858    4.9941   -1.1036 O   0  0  0  0  0
    7.7619    3.6734   -1.4520 C   0  0  0  0  0
    4.8874    2.8298    0.6627 C   0  0  0  0  0
    4.7641    1.4380    0.5519 C   0  0  0  0  0
    3.6252    0.6970    1.2026 C   0  0  0  0  0
    6.8464   -1.5604   -0.0587 C   0  0  0  0  0
    7.0185   -2.7610   -0.7541 C   0  0  0  0  0
    8.1872   -3.5090   -0.5837 C   0  0  0  0  0
    9.1705   -3.1007    0.3209 C   0  0  0  0  0
    9.0117   -1.8780    0.9791 C   0  0  0  0  0
    7.8469   -1.1209    0.8144 C   0  0  0  0  0
   10.3894   -3.7853    0.3927 N   0  0  0  0  0
    0.9340    0.0464   -0.9483 H   0  0  0  0  0
    1.5737    1.6658   -0.5688 H   0  0  0  0  0
    0.8618    0.6612    0.7208 H   0  0  0  0  0
    7.3886    0.8160   -1.5825 H   0  0  0  0  0
    6.6746    5.2458    0.8610 H   0  0  0  0  0
    5.4151    5.5237   -0.3913 H   0  0  0  0  0
    7.7871    3.5905   -2.5417 H   0  0  0  0  0
    8.7638    3.5424   -1.0331 H   0  0  0  0  0
    4.1962    3.4101    1.2670 H   0  0  0  0  0
    3.9967   -0.0675    1.8933 H   0  0  0  0  0
    2.9903    1.3764    1.7813 H   0  0  0  0  0
    6.2521   -3.1104   -1.4429 H   0  0  0  0  0
    8.3172   -4.4197   -1.1624 H   0  0  0  0  0
    9.7945   -1.5062    1.6352 H   0  0  0  0  0
    7.7384   -0.1964    1.3745 H   0  0  0  0  0
   10.8904   -3.6380    1.2633 H   0  0  0  0  0
   10.3155   -4.7710    0.1589 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  2  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297440

>  <PubChem CID>
44292572

>  <Formula>
C18H17N3O

>  <Molecular Weight>
291.354000

>  <IUPAC Name>
4-(4-methyl-7,9-dihydro-5H-furo[3,4-h][2,3]benzodiazepin-1-yl)aniline

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN=C(C2=CC3=C(COC3)C=C2C1)C4=CC=C(C=C4)N

>  <Isomeric SMILES>
CC1=NN=C(C2=CC3=C(COC3)C=C2C1)C4=CC=C(C=C4)N

>  <InChI Std. ID>
InChI=1S/C18H17N3O/c1-11-6-13-7-14-9-22-10-15(14)8-17(13)18(21-20-11)12-2-4-16(19)5-3-12/h2-5,7-8H,6,9-10,19H2,1H3

>  <InChI Key>
ACFBACYSCPSURC-UHFFFAOYSA-N

