
 CHEMBL3961411

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.0915    0.0518    1.7118 C   0  0  0  0  0
    2.6976    0.9858    0.6994 C   0  0  0  0  0
    3.6714    1.9394    1.0842 C   0  0  0  0  0
    4.4104    2.6908    0.1756 C   0  0  0  0  0
    4.0894    2.5560   -1.1217 N   0  0  0  0  0
    3.0599    1.7158   -1.5276 N   0  0  0  0  0
    2.3607    0.9543   -0.6535 C   0  0  0  0  0
    1.2740    0.1628   -1.2761 C   0  0  0  0  0
    0.0300   -0.0478   -0.6520 C   0  0  0  0  0
   -0.9841   -0.7918   -1.2651 C   0  0  0  0  0
   -0.7924   -1.3142   -2.5403 C   0  0  0  0  0
    0.4109   -1.0922   -3.1992 C   0  0  0  0  0
    1.4301   -0.3670   -2.5730 C   0  0  0  0  0
    5.3829    3.6293    0.5657 N   0  0  0  0  0
    6.3030    4.0374   -0.5055 C   0  0  0  0  0
    7.3601    5.0123    0.0364 C   0  0  0  0  0
    8.2984    4.2809    1.4285 S   0  0  0  0  0
    9.3368    5.7190    1.8468 C   0  0  0  0  0
   10.1531    5.4989    3.0712 C   0  0  0  0  0
   10.7041    4.3921    3.6867 C   0  0  0  0  0
   11.4004    4.8634    4.8242 C   0  0  0  0  0
   11.2411    6.2332    4.8407 C   0  0  0  0  0
   10.4920    6.6256    3.7684 O   0  0  0  0  0
   11.7416    7.3076    5.7495 C   0  0  0  0  0
   10.8566    7.6754    6.8684 N   0  0  0  0  0
    9.6040    8.2715    6.4122 C   0  0  0  0  0
   10.6097    6.5691    7.7875 C   0  0  0  0  0
    3.9251    2.1547    2.4894 N   0  0  0  0  0
    5.0757    1.9353    2.8952 O   0  0  0  0  0
    2.9684    2.5097    3.1925 O   0  0  0  0  0
    1.8183   -0.9068    1.2599 H   0  0  0  0  0
    1.2109    0.5028    2.1778 H   0  0  0  0  0
    2.8117   -0.2047    2.4970 H   0  0  0  0  0
   -0.1854    0.3831    0.3229 H   0  0  0  0  0
   -1.9290   -0.9490   -0.7510 H   0  0  0  0  0
   -1.5853   -1.8789   -3.0237 H   0  0  0  0  0
    0.5590   -1.4755   -4.2063 H   0  0  0  0  0
    2.3583   -0.2029   -3.1204 H   0  0  0  0  0
    5.9335    3.2718    1.3562 H   0  0  0  0  0
    5.7547    4.5387   -1.3122 H   0  0  0  0  0
    6.8040    3.1568   -0.9299 H   0  0  0  0  0
    6.8716    5.9273    0.3867 H   0  0  0  0  0
    8.0616    5.2725   -0.7627 H   0  0  0  0  0
    8.6868    6.5883    1.9933 H   0  0  0  0  0
   10.0037    5.9254    1.0036 H   0  0  0  0  0
   10.6103    3.3670    3.3551 H   0  0  0  0  0
   11.9527    4.2793    5.5466 H   0  0  0  0  0
   11.9610    8.2056    5.1575 H   0  0  0  0  0
   12.7117    6.9970    6.1594 H   0  0  0  0  0
    9.7982    9.1286    5.7577 H   0  0  0  0  0
    9.0351    8.6565    7.2663 H   0  0  0  0  0
    8.9654    7.5612    5.8763 H   0  0  0  0  0
   11.5532    6.1358    8.1377 H   0  0  0  0  0
   10.0053    5.7720    7.3412 H   0  0  0  0  0
   10.0834    6.9284    8.6792 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
CHEMBL3961411

>  <PubChem CID>
134155892

>  <Formula>
C21H25N5O3S

>  <Molecular Weight>
427.523000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=NN=C1C2=CC=CC=C2)NCCSCC3=CC=C(O3)CN(C)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C(=NN=C1C2=CC=CC=C2)NCCSCC3=CC=C(O3)CN(C)C)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H25N5O3S/c1-15-19(16-7-5-4-6-8-16)23-24-21(20(15)26(27)28)22-11-12-30-14-18-10-9-17(29-18)13-25(2)3/h4-10H,11-14H2,1-3H3,(H,22,24)

>  <InChI Key>
MSJNFKAPNQYNLY-UHFFFAOYSA-N

