
 CHEMBL53234

 48 52  0  0  0  0  0  0  0  0999 V2000
   -0.6406    5.0569   -0.6144 C   0  0  0  0  0
   -0.7562    3.6888   -0.8537 C   0  0  0  0  0
    0.3445    2.8516   -0.6635 C   0  0  0  0  0
    1.5682    3.3783   -0.2283 C   0  0  0  0  0
    1.6851    4.7591   -0.0187 C   0  0  0  0  0
    0.5784    5.5924   -0.2006 C   0  0  0  0  0
    2.7311    2.4429   -0.0341 C   0  0  0  0  0
    2.7642    1.4039   -0.8004 N   0  0  0  0  0
    3.8540    0.4565   -0.6729 C   0  0  0  0  0
    5.1165    1.1052   -1.1214 C   0  0  0  0  0
    5.8887    0.8015   -2.1490 N   0  0  0  0  0
    7.0074    1.5918   -2.0831 N   0  0  0  0  0
    6.8838    2.3638   -1.0285 C   0  0  0  0  0
    5.6797    2.1410   -0.4123 N   0  0  0  0  0
    5.1534    2.7672    0.7418 C   0  0  0  0  0
    6.0424    3.3395    1.6680 C   0  0  0  0  0
    5.5647    3.8574    2.8733 C   0  0  0  0  0
    4.2067    3.8003    3.1698 C   0  0  0  0  0
    3.3130    3.2672    2.2411 C   0  0  0  0  0
    3.7682    2.7864    1.0013 C   0  0  0  0  0
    3.5358   -0.6354   -1.5497 N   0  0  0  0  0
    4.0086   -1.8978   -1.2737 C   0  0  0  0  0
    4.5802   -2.1706   -0.2258 O   0  0  0  0  0
    3.6924   -2.7720   -2.2910 N   0  0  0  0  0
    4.0310   -4.1342   -2.3968 C   0  0  0  0  0
    4.8609   -4.8017   -1.4926 C   0  0  0  0  0
    5.1600   -6.1576   -1.6698 C   0  0  0  0  0
    4.6312   -6.8499   -2.7548 C   0  0  0  0  0
    3.8052   -6.1981   -3.6659 C   0  0  0  0  0
    3.5079   -4.8433   -3.4868 C   0  0  0  0  0
    5.0015   -8.5154   -2.9735 Cl  0  0  0  0  0
   -1.4992    5.7079   -0.7612 H   0  0  0  0  0
   -1.7017    3.2722   -1.1919 H   0  0  0  0  0
    0.2425    1.7857   -0.8571 H   0  0  0  0  0
    2.6291    5.2086    0.2762 H   0  0  0  0  0
    0.6689    6.6621   -0.0274 H   0  0  0  0  0
    3.9374    0.0812    0.3542 H   0  0  0  0  0
    7.6033    3.1040   -0.7120 H   0  0  0  0  0
    7.1180    3.3512    1.5066 H   0  0  0  0  0
    6.2592    4.2826    3.5954 H   0  0  0  0  0
    3.8399    4.1842    4.1194 H   0  0  0  0  0
    2.2521    3.2548    2.4870 H   0  0  0  0  0
    3.4932   -0.3655   -2.5179 H   0  0  0  0  0
    3.0839   -2.3963   -3.0024 H   0  0  0  0  0
    5.2995   -4.2926   -0.6401 H   0  0  0  0  0
    5.8086   -6.6589   -0.9564 H   0  0  0  0  0
    3.3918   -6.7341   -4.5158 H   0  0  0  0  0
    2.8622   -4.3528   -4.2110 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7 20  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53234

>  <PubChem CID>
13953715

>  <Formula>
C23H17ClN6O

>  <Molecular Weight>
428.880000

>  <IUPAC Name>
1-(4-chlorophenyl)-3-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(C3=NN=CN3C4=CC=CC=C42)NC(=O)NC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC(C3=NN=CN3C4=CC=CC=C42)NC(=O)NC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C23H17ClN6O/c24-16-10-12-17(13-11-16)26-23(31)28-21-22-29-25-14-30(22)19-9-5-4-8-18(19)20(27-21)15-6-2-1-3-7-15/h1-14,21H,(H2,26,28,31)

>  <InChI Key>
BCHJQEZRVVANRY-UHFFFAOYSA-N

