
 BDBM50054356

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.4130    1.6823    6.1757 C   0  0  0  0  0
    1.1374    1.8604    4.6631 C   0  0  0  0  0
    2.3739    1.2964    4.0766 C   0  0  0  0  0
    2.8366    0.7774    2.9349 C   0  0  0  0  0
    4.1480    0.3813    3.1237 N   0  0  0  0  0
    4.5006    0.6214    4.4925 C   0  0  0  0  0
    5.5397    0.3421    5.0637 O   0  0  0  0  0
    3.3578    1.2094    5.0214 N   0  0  0  0  0
    2.9421    1.6507    6.3259 C   0  0  0  0  0
    5.0248   -0.3137    2.2133 C   0  0  0  0  0
    4.7864   -1.8199    2.2613 C   0  0  0  0  0
    5.6645   -2.5937    1.2742 C   0  0  0  0  0
    7.1148   -2.4473    1.4844 N   0  0  0  0  0
    7.5773   -3.0258    2.7649 C   0  0  0  0  0
    7.3950   -4.5547    2.9046 C   0  0  0  0  0
    7.8750   -5.3282    1.7252 N   0  0  0  0  0
    7.6848   -4.6804    0.4041 C   0  0  0  0  0
    7.8777   -3.1488    0.4268 C   0  0  0  0  0
    7.6181   -6.7178    1.7940 C   0  0  0  0  0
    7.2255   -7.4772    0.6739 C   0  0  0  0  0
    6.9265   -8.8441    0.7623 C   0  0  0  0  0
    7.0453   -9.4964    1.9884 C   0  0  0  0  0
    7.4803   -8.7944    3.1119 C   0  0  0  0  0
    7.7688   -7.4262    3.0029 C   0  0  0  0  0
    6.7157  -10.9217    2.0930 N   0  0  0  0  0
    6.8606  -11.4683    3.1958 O   0  0  0  0  0
    6.3049  -11.4950    1.0735 O   0  0  0  0  0
    2.1620    0.6174    1.7727 O   0  0  0  0  0
    0.9508    2.4662    6.7830 H   0  0  0  0  0
    0.9971    0.7208    6.5044 H   0  0  0  0  0
    1.0494    2.9240    4.4191 H   0  0  0  0  0
    0.2309    1.3351    4.3521 H   0  0  0  0  0
    3.2922    0.9623    7.0995 H   0  0  0  0  0
    3.3591    2.6473    6.5014 H   0  0  0  0  0
    6.0575   -0.0880    2.5012 H   0  0  0  0  0
    4.8755    0.0792    1.2018 H   0  0  0  0  0
    3.7365   -2.0272    2.0163 H   0  0  0  0  0
    4.9269   -2.1940    3.2823 H   0  0  0  0  0
    5.4214   -2.2330    0.2662 H   0  0  0  0  0
    5.3498   -3.6428    1.3060 H   0  0  0  0  0
    7.0999   -2.5203    3.6117 H   0  0  0  0  0
    8.6463   -2.7940    2.8735 H   0  0  0  0  0
    7.9542   -4.8458    3.8007 H   0  0  0  0  0
    6.3352   -4.7755    3.0837 H   0  0  0  0  0
    8.4093   -5.0940   -0.3088 H   0  0  0  0  0
    6.6781   -4.8883    0.0214 H   0  0  0  0  0
    8.9451   -2.9255    0.5592 H   0  0  0  0  0
    7.6144   -2.7341   -0.5542 H   0  0  0  0  0
    7.1167   -7.0246   -0.3071 H   0  0  0  0  0
    6.6021   -9.3714   -0.1322 H   0  0  0  0  0
    7.6038   -9.2847    4.0751 H   0  0  0  0  0
    8.1334   -6.9269    3.8966 H   0  0  0  0  0
    2.7767    0.2215    1.1385 H   0  0  0  0  0
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 53  1  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
BDBM50054356

>  <PubChem CID>
53635235

>  <Formula>
C19H25N5O4

>  <Molecular Weight>
387.440000

>  <IUPAC Name>
1-hydroxy-2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=C(N(C(=O)N2C1)CCCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])O

>  <Isomeric SMILES>
C1CC2=C(N(C(=O)N2C1)CCCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C19H25N5O4/c25-18-17-3-1-9-22(17)19(26)23(18)10-2-8-20-11-13-21(14-12-20)15-4-6-16(7-5-15)24(27)28/h4-7,25H,1-3,8-14H2

>  <InChI Key>
ACFRJYPCQVVKOZ-UHFFFAOYSA-N

