
 CHEMBL3923597

 53 54  0  0  0  0  0  0  0  0999 V2000
    5.5181   -2.5230    2.2324 C   0  0  0  0  0
    5.6469   -1.2533    1.5176 N   0  0  0  0  0
    4.4071   -0.4850    1.6365 C   0  0  0  0  0
    6.8149   -0.5078    2.0264 C   0  0  0  0  0
    7.1013    0.7473    1.2704 C   0  0  0  0  0
    6.7925    2.0741    1.4940 C   0  0  0  0  0
    7.3255    2.7998    0.4030 C   0  0  0  0  0
    7.9364    1.8753   -0.4188 C   0  0  0  0  0
    7.8218    0.6260    0.1184 O   0  0  0  0  0
    8.6630    1.9764   -1.7070 C   0  0  0  0  0
    7.4959    2.1554   -3.0917 S   0  0  0  0  0
    8.6793    1.9367   -4.4606 C   0  0  0  0  0
    7.9512    1.7658   -5.7956 C   0  0  0  0  0
    8.8892    1.6597   -6.9053 N   0  0  0  0  0
    9.8172    0.6576   -7.1631 C   0  0  0  0  0
   10.8121    0.7993   -8.0693 C   0  0  0  0  0
   11.0329    1.9946   -8.8425 N   0  0  0  0  0
   10.3812    3.0203   -8.6031 O   0  0  0  0  0
   11.9193    1.9090   -9.7045 O   0  0  0  0  0
    9.7870   -0.5657   -6.4740 N   0  0  0  0  0
    8.6716   -1.0872   -5.8955 N   0  0  0  0  0
    8.9070   -2.0013   -5.0071 C   0  0  0  0  0
    7.8234   -2.6909   -4.2828 C   0  0  0  0  0
    8.1565   -3.5131   -3.2022 C   0  0  0  0  0
    7.1480   -4.1738   -2.4989 C   0  0  0  0  0
    5.8147   -4.0193   -2.8801 C   0  0  0  0  0
    5.4848   -3.2012   -3.9615 C   0  0  0  0  0
    6.4885   -2.5318   -4.6634 C   0  0  0  0  0
    6.4180   -3.1344    2.1023 H   0  0  0  0  0
    4.6839   -3.1093    1.8305 H   0  0  0  0  0
    5.3505   -2.3778    3.3060 H   0  0  0  0  0
    3.5500   -1.0826    1.3058 H   0  0  0  0  0
    4.4219    0.3968    0.9881 H   0  0  0  0  0
    4.2193   -0.1599    2.6660 H   0  0  0  0  0
    7.7072   -1.1442    1.9528 H   0  0  0  0  0
    6.6880   -0.2681    3.0905 H   0  0  0  0  0
    6.2304    2.4623    2.3314 H   0  0  0  0  0
    7.2591    3.8636    0.2229 H   0  0  0  0  0
    9.2748    1.0811   -1.8593 H   0  0  0  0  0
    9.3295    2.8449   -1.6914 H   0  0  0  0  0
    9.3041    1.0650   -4.2482 H   0  0  0  0  0
    9.3345    2.8139   -4.4987 H   0  0  0  0  0
    7.3257    2.6478   -5.9824 H   0  0  0  0  0
    7.2656    0.9126   -5.7825 H   0  0  0  0  0
    9.0652    2.5448   -7.3888 H   0  0  0  0  0
   11.5508    0.0555   -8.3193 H   0  0  0  0  0
   10.4838   -1.2426   -6.7833 H   0  0  0  0  0
    9.9405   -2.2889   -4.7425 H   0  0  0  0  0
    9.1893   -3.6341   -2.8885 H   0  0  0  0  0
    7.3984   -4.8014   -1.6472 H   0  0  0  0  0
    5.0294   -4.5290   -2.3270 H   0  0  0  0  0
    4.4447   -3.0775   -4.2525 H   0  0  0  0  0
    6.2245   -1.8896   -5.5006 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL3923597

>  <PubChem CID>
134140031

>  <Formula>
C19H25N5O3S

>  <Molecular Weight>
403.501000

>  <IUPAC Name>
(Z)-1-N'-[(E)-benzylideneamino]-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NN=CC2=CC=CC=C2

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/N/N=C/C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H25N5O3S/c1-23(2)13-17-8-9-18(27-17)15-28-11-10-20-19(14-24(25)26)22-21-12-16-6-4-3-5-7-16/h3-9,12,14,20,22H,10-11,13,15H2,1-2H3/b19-14-,21-12+

>  <InChI Key>
FSOZTTJYBBCOAV-RRKJHFEZSA-N

