
 CHEMBL3964368

 48 49  0  0  0  0  0  0  0  0999 V2000
    4.3489    1.7827    6.2748 C   0  0  0  0  0
    4.4031    2.2016    4.8323 C   0  0  0  0  0
    5.5112    1.9063    4.0115 C   0  0  0  0  0
    5.6072    2.3053    2.6818 C   0  0  0  0  0
    4.5728    3.0030    2.1792 N   0  0  0  0  0
    3.4786    3.3386    2.9541 N   0  0  0  0  0
    3.3942    2.9538    4.2447 C   0  0  0  0  0
    2.1571    3.3819    4.9720 C   0  0  0  0  0
    6.6785    1.9425    1.8547 N   0  0  0  0  0
    6.6311    2.4160    0.4643 C   0  0  0  0  0
    7.1726    3.8437    0.3102 C   0  0  0  0  0
    8.9381    3.9129    0.8053 S   0  0  0  0  0
    9.2730    5.6705    0.4722 C   0  0  0  0  0
    9.1171    6.0221   -0.9619 C   0  0  0  0  0
    9.7132    5.5854   -2.1245 C   0  0  0  0  0
    9.1243    6.3241   -3.1794 C   0  0  0  0  0
    8.2004    7.1703   -2.5969 C   0  0  0  0  0
    8.1988    6.9907   -1.2441 O   0  0  0  0  0
    7.2715    8.2055   -3.1375 C   0  0  0  0  0
    5.9156    7.7386   -3.4715 N   0  0  0  0  0
    5.9018    6.7557   -4.5493 C   0  0  0  0  0
    5.1882    7.2533   -2.3015 C   0  0  0  0  0
    6.6161    1.1750    4.5692 N   0  0  0  0  0
    6.5705   -0.0610    4.5099 O   0  0  0  0  0
    7.5064    1.8424    5.1136 O   0  0  0  0  0
    3.3264    1.7679    6.6622 H   0  0  0  0  0
    4.9387    2.4727    6.8864 H   0  0  0  0  0
    4.7319    0.7662    6.4096 H   0  0  0  0  0
    2.4162    3.9529    5.8687 H   0  0  0  0  0
    1.5589    2.5094    5.2528 H   0  0  0  0  0
    1.5345    4.0231    4.3384 H   0  0  0  0  0
    7.5842    2.1622    2.2745 H   0  0  0  0  0
    5.6189    2.3447    0.0476 H   0  0  0  0  0
    7.2404    1.7312   -0.1394 H   0  0  0  0  0
    6.6072    4.5461    0.9297 H   0  0  0  0  0
    7.0767    4.1423   -0.7376 H   0  0  0  0  0
   10.3038    5.8788    0.7816 H   0  0  0  0  0
    8.6188    6.2796    1.1049 H   0  0  0  0  0
   10.4762    4.8225   -2.2025 H   0  0  0  0  0
    9.3405    6.2526   -4.2358 H   0  0  0  0  0
    7.7224    8.6546   -4.0318 H   0  0  0  0  0
    7.1961    9.0289   -2.4158 H   0  0  0  0  0
    6.4242    7.1403   -5.4322 H   0  0  0  0  0
    4.8716    6.5509   -4.8627 H   0  0  0  0  0
    6.3599    5.8030   -4.2617 H   0  0  0  0  0
    5.1749    8.0110   -1.5098 H   0  0  0  0  0
    5.6107    6.3290   -1.8917 H   0  0  0  0  0
    4.1415    7.0563   -2.5608 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
CHEMBL3964368

>  <PubChem CID>
134151273

>  <Formula>
C16H23N5O3S

>  <Molecular Weight>
365.452000

>  <IUPAC Name>
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5,6-dimethyl-4-nitropyridazin-3-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=NN=C1C)NCCSCC2=CC=C(O2)CN(C)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C(=NN=C1C)NCCSCC2=CC=C(O2)CN(C)C)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C16H23N5O3S/c1-11-12(2)18-19-16(15(11)21(22)23)17-7-8-25-10-14-6-5-13(24-14)9-20(3)4/h5-6H,7-10H2,1-4H3,(H,17,19)

>  <InChI Key>
LJWFTPLSMXLNRX-UHFFFAOYSA-N

