
 MLS000689796

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.7173    5.0399   -1.6571 C   0  0  0  0  0
    3.1186    4.7977   -1.5895 O   0  0  0  0  0
    3.5249    3.7493   -0.8013 C   0  0  0  0  0
    2.6893    2.8920   -0.0836 C   0  0  0  0  0
    3.2385    1.8574    0.6807 C   0  0  0  0  0
    4.6223    1.6763    0.7330 C   0  0  0  0  0
    5.4682    2.5313    0.0183 C   0  0  0  0  0
    4.9150    3.5593   -0.7463 C   0  0  0  0  0
    5.7233    4.4070   -1.4622 O   0  0  0  0  0
    6.9313    2.3302    0.0527 C   0  0  0  0  0
    7.4688    1.4138    0.7956 N   0  0  0  0  0
    8.8291    1.3204    0.6593 N   0  0  0  0  0
    9.3768    0.0265    0.8202 C   0  0  0  0  0
   10.6175   -0.0586    1.2743 N   0  0  0  0  0
   11.1056   -1.2888    1.4196 C   0  0  0  0  0
   10.4118   -2.3937    1.1491 N   0  0  0  0  0
    9.1886   -2.2146    0.6675 C   0  0  0  0  0
    8.6464   -1.0263    0.4902 N   0  0  0  0  0
    8.4495   -3.3623    0.3664 N   0  0  0  0  0
    7.1686   -3.5084   -0.1861 C   0  0  0  0  0
    6.4556   -4.6980    0.0374 C   0  0  0  0  0
    5.1354   -4.8476   -0.4083 C   0  0  0  0  0
    4.5152   -3.7891   -1.0800 C   0  0  0  0  0
    5.2016   -2.6040   -1.3317 C   0  0  0  0  0
    6.5192   -2.4773   -0.8864 C   0  0  0  0  0
    3.1263   -3.9139   -1.5112 N   0  0  0  0  0
    2.4433   -2.8795   -1.5602 O   0  0  0  0  0
    2.7174   -5.0490   -1.7966 O   0  0  0  0  0
   12.3911   -1.4165    1.8901 N   0  0  0  0  0
   13.3421   -0.3322    1.6808 C   0  0  0  0  0
   14.6818   -1.0476    1.4935 C   0  0  0  0  0
   14.4922   -2.3584    2.2416 C   0  0  0  0  0
   13.0424   -2.7142    1.9209 C   0  0  0  0  0
    1.5595    5.9031   -2.3109 H   0  0  0  0  0
    1.3124    5.2907   -0.6710 H   0  0  0  0  0
    1.1901    4.1875   -2.0980 H   0  0  0  0  0
    1.6097    2.9947   -0.0983 H   0  0  0  0  0
    2.5855    1.1856    1.2343 H   0  0  0  0  0
    5.0345    0.8612    1.3252 H   0  0  0  0  0
    5.1108    5.0212   -1.9145 H   0  0  0  0  0
    7.5520    2.9768   -0.5931 H   0  0  0  0  0
    9.3881    1.9258    1.2563 H   0  0  0  0  0
    8.9394   -4.1903    0.6675 H   0  0  0  0  0
    6.9160   -5.5148    0.5895 H   0  0  0  0  0
    4.6023   -5.7738   -0.2061 H   0  0  0  0  0
    4.7360   -1.7733   -1.8568 H   0  0  0  0  0
    7.0296   -1.5415   -1.1017 H   0  0  0  0  0
   13.3668    0.3119    2.5665 H   0  0  0  0  0
   13.1265    0.2836    0.7998 H   0  0  0  0  0
   14.8496   -1.2500    0.4283 H   0  0  0  0  0
   15.5259   -0.4601    1.8649 H   0  0  0  0  0
   15.1951   -3.1342    1.9269 H   0  0  0  0  0
   14.6148   -2.1946    3.3191 H   0  0  0  0  0
   12.9875   -3.2112    0.9445 H   0  0  0  0  0
   12.6181   -3.3716    2.6866 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
 31 32  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 32 33  1  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
 33 54  1  0  0  0
 33 55  1  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
MLS000689796

>  <PubChem CID>
135439746

>  <Formula>
C21H22N8O4

>  <Molecular Weight>
450.459000

>  <IUPAC Name>
2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC=CC(=C1O)C=NNC2=NC(=NC(=N2)NC3=CC=C(C=C3)[N+](=O)[O-])N4CCCC4

>  <Isomeric SMILES>
COC1=CC=CC(=C1O)/C=N/NC2=NC(=NC(=N2)NC3=CC=C(C=C3)[N+](=O)[O-])N4CCCC4

>  <InChI Std. ID>
InChI=1S/C21H22N8O4/c1-33-17-6-4-5-14(18(17)30)13-22-27-20-24-19(25-21(26-20)28-11-2-3-12-28)23-15-7-9-16(10-8-15)29(31)32/h4-10,13,30H,2-3,11-12H2,1H3,(H2,23,24,25,26,27)/b22-13+

>  <InChI Key>
ANFFIQNEFKVPRN-LPYMAVHISA-N

