
 CHEMBL3628281

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.8413   -3.1652   -1.0790 C   0  0  0  0  0
    1.2805   -2.1085   -0.0954 C   0  0  0  0  0
    2.6909   -1.5604   -0.1827 C   0  0  0  0  0
    1.5088   -0.6817   -0.5595 C   0  0  0  0  0
    1.7460   -0.3080   -1.9793 C   0  0  0  0  0
    0.8766    0.2305   -2.6436 O   0  0  0  0  0
    2.9813   -0.7890   -2.3581 N   0  0  0  0  0
    3.5200   -1.6346   -1.4189 C   0  0  0  0  0
    4.5014   -2.3570   -1.4833 O   0  0  0  0  0
    3.4880   -0.6238   -3.6687 C   0  0  0  0  0
    3.5886    0.6439   -4.2641 C   0  0  0  0  0
    4.0444    0.7800   -5.5808 C   0  0  0  0  0
    4.4026   -0.3390   -6.3335 C   0  0  0  0  0
    4.3313   -1.6008   -5.7355 C   0  0  0  0  0
    3.8967   -1.7417   -4.4099 C   0  0  0  0  0
    4.8529   -0.2655   -7.6660 N   0  0  0  0  0
    5.0480    0.8763   -8.4249 C   0  0  0  0  0
    4.8403    2.0340   -8.0797 O   0  0  0  0  0
    5.5931    0.6083   -9.7940 C   0  0  0  0  0
    6.0244    1.6751  -10.5756 C   0  0  0  0  0
    6.5476    1.4004  -11.8335 C   0  0  0  0  0
    6.6091    0.0809  -12.2688 C   0  0  0  0  0
    6.1515   -0.9200  -11.4220 C   0  0  0  0  0
    5.6526   -0.6967  -10.1849 N   0  0  0  0  0
    3.3250    2.1083   -3.3721 Cl  0  0  0  0  0
    0.6901   -2.2915    1.2803 C   0  0  0  0  0
    1.2948   -3.0550   -2.0682 H   0  0  0  0  0
   -0.2452   -3.1324   -1.2085 H   0  0  0  0  0
    1.1117   -4.1589   -0.7053 H   0  0  0  0  0
    3.2267   -1.3291    0.7293 H   0  0  0  0  0
    1.2351    0.1342    0.0975 H   0  0  0  0  0
    4.1220    1.7818   -5.9894 H   0  0  0  0  0
    4.6124   -2.4942   -6.2889 H   0  0  0  0  0
    3.8439   -2.7420   -3.9841 H   0  0  0  0  0
    5.0836   -1.1321   -8.1481 H   0  0  0  0  0
    5.9631    2.6948  -10.2078 H   0  0  0  0  0
    6.9031    2.2095  -12.4658 H   0  0  0  0  0
    7.0065   -0.1617  -13.2489 H   0  0  0  0  0
    6.1782   -1.9613  -11.7330 H   0  0  0  0  0
    1.0123   -1.5063    1.9730 H   0  0  0  0  0
    0.9948   -3.2554    1.7007 H   0  0  0  0  0
   -0.4035   -2.2658    1.2305 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628281

>  <PubChem CID>
75238115

>  <Formula>
C19H16ClN3O3

>  <Molecular Weight>
369.805000

>  <IUPAC Name>
N-[3-chloro-4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]pyridine-2-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C2C1C(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=N4)Cl)C

>  <Isomeric SMILES>
CC1(C2C1C(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=N4)Cl)C

>  <InChI Std. ID>
InChI=1S/C19H16ClN3O3/c1-19(2)14-15(19)18(26)23(17(14)25)13-7-6-10(9-11(13)20)22-16(24)12-5-3-4-8-21-12/h3-9,14-15H,1-2H3,(H,22,24)

>  <InChI Key>
CEQFGBDWPIJQAJ-UHFFFAOYSA-N

