
 SMR000147833

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.7949   -1.6203    0.3478 C   0  0  0  0  0
    1.2730   -1.6504    0.1192 C   0  0  0  0  0
    0.6235   -0.2781   -0.0613 C   0  0  0  0  0
    1.3877    0.8118   -0.2108 C   0  0  0  0  0
    2.7435    0.7250   -0.3071 N   0  0  0  0  0
    3.4879   -0.4104   -0.2079 C   0  0  0  0  0
    4.6908   -0.3978   -0.4567 O   0  0  0  0  0
    0.8044    2.4124   -0.3984 S   0  0  0  0  0
   -0.8727    2.2875    0.0445 C   0  0  0  0  0
   -1.4647    3.4058    0.3241 N   0  0  0  0  0
   -1.5764    0.9877   -0.0118 C   0  0  0  0  0
   -0.8547   -0.1954   -0.1615 C   0  0  0  0  0
   -1.4703   -1.3805   -0.4001 N   0  0  0  0  0
   -2.8127   -1.4452   -0.3948 C   0  0  0  0  0
   -3.6094   -0.3265   -0.1733 C   0  0  0  0  0
   -2.9929    0.9291   -0.0130 C   0  0  0  0  0
   -3.7656    2.0564    0.3492 N   0  0  0  0  0
   -5.0340   -0.4614   -0.1338 C   0  0  0  0  0
   -6.1917   -0.5495   -0.1525 N   0  0  0  0  0
   -3.3265   -2.7276   -0.5557 N   0  0  0  0  0
    0.6812   -2.4926    1.2550 C   0  0  0  0  0
    0.4926   -1.9636    2.5434 C   0  0  0  0  0
   -0.0347   -2.7551    3.5649 C   0  0  0  0  0
   -0.3720   -4.0838    3.3163 C   0  0  0  0  0
   -0.1797   -4.6251    2.0472 C   0  0  0  0  0
    0.3469   -3.8368    1.0230 C   0  0  0  0  0
    3.0500   -1.6428    1.4156 H   0  0  0  0  0
    3.2453   -2.5130   -0.1046 H   0  0  0  0  0
    1.1035   -2.1831   -0.8289 H   0  0  0  0  0
    3.2552    1.5611   -0.5654 H   0  0  0  0  0
   -0.7559    4.1503    0.2624 H   0  0  0  0  0
   -3.2295    2.9372    0.3147 H   0  0  0  0  0
   -4.6948    2.1418   -0.0521 H   0  0  0  0  0
   -4.0399   -2.8044   -1.2726 H   0  0  0  0  0
   -2.5499   -3.3660   -0.7110 H   0  0  0  0  0
    0.7552   -0.9319    2.7645 H   0  0  0  0  0
   -0.1828   -2.3352    4.5565 H   0  0  0  0  0
   -0.7847   -4.6980    4.1123 H   0  0  0  0  0
   -0.4417   -5.6622    1.8550 H   0  0  0  0  0
    0.4879   -4.2773    0.0388 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 10 31  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 19  3  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  2  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
M  END

>  <Chemical Name>
SMR000147833

>  <PubChem CID>
3708288

>  <Formula>
C18H14N6OS

>  <Molecular Weight>
362.411000

>  <IUPAC Name>
4,6-diamino-8-imino-12-oxo-14-phenyl-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C2=C(NC1=O)SC(=N)C3=C2N=C(C(=C3N)C#N)N)C4=CC=CC=C4

>  <Isomeric SMILES>
C1C(C2=C(NC1=O)SC(=N)C3=C2N=C(C(=C3N)C#N)N)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H14N6OS/c19-7-10-14(20)13-15(24-16(10)21)12-9(8-4-2-1-3-5-8)6-11(25)23-18(12)26-17(13)22/h1-5,9,22H,6H2,(H,23,25)(H4,20,21,24)

>  <InChI Key>
DKEHVXLGLYZRNF-UHFFFAOYSA-N

