
 BDBM50179661

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.0734    1.0149    1.8182 C   0  0  0  0  0
    4.9268    0.1081    0.9709 C   0  0  0  0  0
    4.8091   -1.3064    1.0161 C   0  0  0  0  0
    5.5628   -2.0877    0.1065 C   0  0  0  0  0
    6.4832   -1.4570   -0.7421 C   0  0  0  0  0
    6.6410   -0.0746   -0.7352 C   0  0  0  0  0
    5.8584    0.7037    0.1061 C   0  0  0  0  0
    5.3936   -3.4916    0.0629 N   0  0  0  0  0
    5.6606   -4.3049   -1.0063 C   0  0  0  0  0
    6.0163   -3.9366   -2.1257 O   0  0  0  0  0
    5.4943   -5.6475   -0.8334 N   0  0  0  0  0
    5.1730   -6.2956    0.3243 C   0  0  0  0  0
    4.8948   -5.7840    1.5140 N   0  0  0  0  0
    4.6960   -6.8652    2.3411 C   0  0  0  0  0
    4.8234   -8.0337    1.6579 C   0  0  0  0  0
    5.1130   -7.6455    0.3874 N   0  0  0  0  0
    5.3171   -8.7558   -0.5169 C   0  0  0  0  0
    4.7427   -9.9339    0.2926 C   0  0  0  0  0
    4.7874   -9.4970    1.7819 C   0  0  0  0  0
    4.4305   -6.7852    3.6429 O   0  0  0  0  0
    3.8164   -1.9570    1.9482 C   0  0  0  0  0
    4.3501    0.9250    2.8726 H   0  0  0  0  0
    3.0136    0.7721    1.6883 H   0  0  0  0  0
    4.1935    2.0650    1.5285 H   0  0  0  0  0
    7.1149   -2.0328   -1.4126 H   0  0  0  0  0
    7.3650    0.3901   -1.3986 H   0  0  0  0  0
    5.9738    1.7851    0.0764 H   0  0  0  0  0
    4.8924   -3.9511    0.8146 H   0  0  0  0  0
    5.6907   -6.1788   -1.6679 H   0  0  0  0  0
    4.7775   -8.5772   -1.4498 H   0  0  0  0  0
    6.3927   -8.8541   -0.6898 H   0  0  0  0  0
    5.2820  -10.8688    0.1122 H   0  0  0  0  0
    3.6976  -10.0963   -0.0026 H   0  0  0  0  0
    5.6985   -9.8684    2.2621 H   0  0  0  0  0
    3.9145   -9.8614    2.3292 H   0  0  0  0  0
    4.4384   -5.8396    3.8646 H   0  0  0  0  0
    3.5063   -1.2930    2.7599 H   0  0  0  0  0
    4.2534   -2.8314    2.4402 H   0  0  0  0  0
    2.9233   -2.2569    1.3912 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM50179661

>  <PubChem CID>
91936458

>  <Formula>
C15H18N4O2

>  <Molecular Weight>
286.335000

>  <IUPAC Name>
1-(2,3-dimethylphenyl)-3-(1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-yl)urea

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=CC=C1)NC(=O)NC2=NC(=C3N2CCC3)O)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)NC(=O)NC2=NC(=C3N2CCC3)O)C

>  <InChI Std. ID>
InChI=1S/C15H18N4O2/c1-9-5-3-6-11(10(9)2)16-15(21)18-14-17-13(20)12-7-4-8-19(12)14/h3,5-6,20H,4,7-8H2,1-2H3,(H2,16,17,18,21)

>  <InChI Key>
AOFSXYLBVZAYDW-UHFFFAOYSA-N

