
 CHEMBL358948

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.9741    0.7956    0.7454 C   0  0  0  0  0
    2.7386    0.5101    1.0224 S   0  0  0  0  0
    3.4264    2.0535    0.4880 C   0  0  0  0  0
    4.6626    2.1431   -0.0675 C   0  0  0  0  0
    5.1286    3.5320   -0.4410 C   0  0  0  0  0
    6.2696    3.7755   -1.0285 N   0  0  0  0  0
    4.2721    4.5967   -0.1373 N   0  0  0  0  0
    4.5899    5.9306   -0.4198 C   0  0  0  0  0
    3.7674    6.9615   -0.1688 C   0  0  0  0  0
    2.4728    6.7087    0.4263 C   0  0  0  0  0
    2.0775    5.4636    0.7305 C   0  0  0  0  0
    3.0249    4.3416    0.4304 C   0  0  0  0  0
    2.6035    3.1460    0.7268 N   0  0  0  0  0
    5.7313    0.8023   -0.3184 S   0  0  0  0  0
    5.0401   -0.4422   -0.6044 O   0  0  0  0  0
    6.7919    1.1988   -1.2360 O   0  0  0  0  0
    6.5383    0.6151    1.2672 C   0  0  0  0  0
    7.7278    1.3116    1.5165 C   0  0  0  0  0
    8.4182    1.1254    2.7248 C   0  0  0  0  0
    9.6258    1.7926    2.9872 C   0  0  0  0  0
   10.3057    1.5911    4.1895 C   0  0  0  0  0
    9.7847    0.7264    5.1472 C   0  0  0  0  0
    8.5864    0.0539    4.9019 C   0  0  0  0  0
    7.8953    0.2365    3.6936 C   0  0  0  0  0
    6.7076   -0.4607    3.4195 C   0  0  0  0  0
    6.0422   -0.2912    2.2038 C   0  0  0  0  0
    0.4328   -0.1423    0.8971 H   0  0  0  0  0
    0.7892    1.1369   -0.2773 H   0  0  0  0  0
    0.5838    1.5316    1.4539 H   0  0  0  0  0
    6.7957    2.9174   -1.2698 H   0  0  0  0  0
    5.5667    6.0827   -0.8704 H   0  0  0  0  0
    4.0485    7.9820   -0.4072 H   0  0  0  0  0
    1.8257    7.5589    0.6202 H   0  0  0  0  0
    1.1196    5.2285    1.1738 H   0  0  0  0  0
    8.1364    1.9853    0.7650 H   0  0  0  0  0
   10.0531    2.4699    2.2505 H   0  0  0  0  0
   11.2440    2.1072    4.3756 H   0  0  0  0  0
   10.3139    0.5686    6.0835 H   0  0  0  0  0
    8.2000   -0.6236    5.6605 H   0  0  0  0  0
    6.3018   -1.1618    4.1468 H   0  0  0  0  0
    5.1528   -0.8824    2.0012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 26  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL358948

>  <PubChem CID>
10362440

>  <Formula>
C19H15N3O2S2

>  <Molecular Weight>
381.468000

>  <IUPAC Name>
2-methylsulfanyl-3-naphthalen-2-ylsulfonylpyrido[1,2-a]pyrimidin-4-imine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CSC1=C(C(=N)N2C=CC=CC2=N1)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
CSC1=C(C(=N)N2C=CC=CC2=N1)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C19H15N3O2S2/c1-25-19-17(18(20)22-11-5-4-8-16(22)21-19)26(23,24)15-10-9-13-6-2-3-7-14(13)12-15/h2-12,20H,1H3

>  <InChI Key>
ABACOHMKABNQSM-UHFFFAOYSA-N

