
 CHEMBL3921095

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.1407    2.2227    4.5756 C   0  0  0  0  0
    5.7674    1.7387    3.3072 C   0  0  0  0  0
    6.4851    0.6026    3.3459 N   0  0  0  0  0
    7.0525    0.0814    2.1882 N   0  0  0  0  0
    6.9280    0.6946    0.9961 C   0  0  0  0  0
    6.1989    1.8823    0.9706 C   0  0  0  0  0
    5.6063    2.4195    2.1204 C   0  0  0  0  0
    6.0340    2.6036   -0.2742 N   0  0  0  0  0
    4.9282    3.1211   -0.4896 O   0  0  0  0  0
    7.0230    2.7038   -1.0165 O   0  0  0  0  0
    7.4001    0.0785   -0.1682 N   0  0  0  0  0
    8.1299   -1.1872   -0.0344 C   0  0  0  0  0
    9.6289   -0.9695    0.2013 C   0  0  0  0  0
   10.5010   -2.5783    0.2460 S   0  0  0  0  0
   12.2224   -1.9957    0.1448 C   0  0  0  0  0
   12.6193   -1.2049    1.3336 C   0  0  0  0  0
   13.1840   -1.5306    2.5488 C   0  0  0  0  0
   13.3013   -0.3194    3.2724 C   0  0  0  0  0
   12.8127    0.6759    2.4512 C   0  0  0  0  0
   12.4053    0.1400    1.2648 O   0  0  0  0  0
   12.6301    2.1479    2.6130 C   0  0  0  0  0
   13.7600    2.9857    2.1756 N   0  0  0  0  0
   14.9564    2.7869    2.9868 C   0  0  0  0  0
   14.0533    2.8273    0.7534 C   0  0  0  0  0
    4.0505    2.2175    4.4829 H   0  0  0  0  0
    5.4751    3.2393    4.8026 H   0  0  0  0  0
    5.4137    1.5778    5.4175 H   0  0  0  0  0
    5.0276    3.3378    2.0828 H   0  0  0  0  0
    7.8521    0.7465   -0.7961 H   0  0  0  0  0
    7.9926   -1.7246   -0.9811 H   0  0  0  0  0
    7.6895   -1.8256    0.7416 H   0  0  0  0  0
    9.7891   -0.4389    1.1438 H   0  0  0  0  0
   10.0430   -0.3636   -0.6125 H   0  0  0  0  0
   12.3565   -1.4162   -0.7751 H   0  0  0  0  0
   12.8671   -2.8774    0.0616 H   0  0  0  0  0
   13.4627   -2.5227    2.8763 H   0  0  0  0  0
   13.6898   -0.1844    4.2721 H   0  0  0  0  0
   12.4083    2.3666    3.6656 H   0  0  0  0  0
   11.7298    2.4568    2.0654 H   0  0  0  0  0
   14.7346    2.9423    4.0485 H   0  0  0  0  0
   15.7228    3.5227    2.7186 H   0  0  0  0  0
   15.3922    1.7895    2.8652 H   0  0  0  0  0
   13.1555    3.0003    0.1489 H   0  0  0  0  0
   14.4511    1.8361    0.5089 H   0  0  0  0  0
   14.7915    3.5714    0.4339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
M  CHG  2   8   1  10  -1
M  END

>  <Chemical Name>
CHEMBL3921095

>  <PubChem CID>
134139180

>  <Formula>
C15H21N5O3S

>  <Molecular Weight>
351.425000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NN=C(C(=C1)[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

>  <Isomeric SMILES>
CC1=NN=C(C(=C1)[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

>  <InChI Std. ID>
InChI=1S/C15H21N5O3S/c1-11-8-14(20(21)22)15(18-17-11)16-6-7-24-10-13-5-4-12(23-13)9-19(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,16,18)

>  <InChI Key>
FUXOILYHKCWHNQ-UHFFFAOYSA-N

