
 MLS000071807

 53 58  0  0  0  0  0  0  0  0999 V2000
   -3.4089    0.5989   -0.3746 C   0  0  0  0  0
   -3.6837   -0.5965    0.5457 C   0  0  0  0  0
   -2.6696   -1.7254    0.3194 C   0  0  0  0  0
   -1.2811   -1.1727    0.2241 C   0  0  0  0  0
   -0.9533    0.1520   -0.0092 C   0  0  0  0  0
   -2.0187    1.2062   -0.1226 C   0  0  0  0  0
    0.4821    0.3467   -0.0615 C   0  0  0  0  0
    1.3189    1.4668   -0.2581 C   0  0  0  0  0
    2.6599    1.2827   -0.1988 N   0  0  0  0  0
    3.1868    0.0633    0.0294 C   0  0  0  0  0
    2.4653   -1.0466    0.2114 N   0  0  0  0  0
    1.1415   -0.8530    0.1587 C   0  0  0  0  0
    0.0836   -2.1697    0.3749 S   0  0  0  0  0
    4.6955   -0.0333    0.0847 C   0  0  0  0  0
    5.4165   -1.3403   -0.1581 C   0  0  0  0  0
    5.4730   -0.2572   -1.1938 C   0  0  0  0  0
    0.8096    2.7568   -0.5183 N   0  0  0  0  0
    0.6309    2.9307   -1.9824 C   0  0  0  0  0
    0.0128    4.3194   -2.2704 C   0  0  0  0  0
    0.8377    5.3859   -1.6797 N   0  0  0  0  0
    1.0527    5.2016   -0.2387 C   0  0  0  0  0
    1.6800    3.8223    0.0517 C   0  0  0  0  0
    1.8375    6.0510   -2.4053 C   0  0  0  0  0
    2.8796    6.4054   -1.8502 O   0  0  0  0  0
    1.6178    6.3198   -3.8176 C   0  0  0  0  0
    2.5279    6.5898   -4.8252 C   0  0  0  0  0
    1.7826    6.8289   -6.0035 C   0  0  0  0  0
    0.4607    6.7211   -5.6449 C   0  0  0  0  0
    0.3482    6.4254   -4.3248 O   0  0  0  0  0
   -4.1754    1.3682   -0.2285 H   0  0  0  0  0
   -3.4808    0.2701   -1.4196 H   0  0  0  0  0
   -3.6376   -0.2632    1.5904 H   0  0  0  0  0
   -4.6972   -0.9766    0.3751 H   0  0  0  0  0
   -2.7502   -2.4547    1.1336 H   0  0  0  0  0
   -2.9081   -2.2462   -0.6163 H   0  0  0  0  0
   -2.0382    1.7817    0.8111 H   0  0  0  0  0
   -1.7990    1.9038   -0.9342 H   0  0  0  0  0
    5.1543    0.6306    0.8126 H   0  0  0  0  0
    4.8289   -2.2253   -0.3772 H   0  0  0  0  0
    6.3075   -1.5381    0.4262 H   0  0  0  0  0
    6.4033    0.2840   -1.3185 H   0  0  0  0  0
    4.9204   -0.4093   -2.1144 H   0  0  0  0  0
   -0.0329    2.1604   -2.3918 H   0  0  0  0  0
    1.5980    2.8493   -2.4974 H   0  0  0  0  0
   -0.1027    4.4232   -3.3484 H   0  0  0  0  0
   -0.9819    4.3918   -1.8148 H   0  0  0  0  0
    1.6846    5.9987    0.1666 H   0  0  0  0  0
    0.0726    5.2781    0.2471 H   0  0  0  0  0
    2.6851    3.7905   -0.3895 H   0  0  0  0  0
    1.7698    3.6930    1.1368 H   0  0  0  0  0
    3.6033    6.6091   -4.7056 H   0  0  0  0  0
    2.1609    7.0662   -6.9882 H   0  0  0  0  0
   -0.4720    6.8283   -6.1813 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
MLS000071807

>  <PubChem CID>
655864

>  <Formula>
C22H24N4O2S

>  <Molecular Weight>
408.520000

>  <IUPAC Name>
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4CC4)N5CCN(CC5)C(=O)C6=CC=CO6

>  <Isomeric SMILES>
C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4CC4)N5CCN(CC5)C(=O)C6=CC=CO6

>  <InChI Std. ID>
InChI=1S/C22H24N4O2S/c27-22(16-5-3-13-28-16)26-11-9-25(10-12-26)20-18-15-4-1-2-6-17(15)29-21(18)24-19(23-20)14-7-8-14/h3,5,13-14H,1-2,4,6-12H2

>  <InChI Key>
DHEVDMHYABXIBV-UHFFFAOYSA-N

