
 CHEMBL288530

 55 60  0  0  0  0  0  0  0  0999 V2000
    0.5959    0.2622    0.1213 C   0  0  0  0  0
    2.0074    0.1800    0.2604 O   0  0  0  0  0
    2.7166    1.3539    0.2562 C   0  0  0  0  0
    2.1415    2.6253    0.1906 C   0  0  0  0  0
    2.9458    3.7640    0.2142 C   0  0  0  0  0
    4.3299    3.6414    0.3020 C   0  0  0  0  0
    4.9341    2.3765    0.3591 C   0  0  0  0  0
    4.1203    1.2234    0.3300 C   0  0  0  0  0
    4.7426   -0.1498    0.4400 C   0  0  0  0  0
    6.1801   -0.1786   -0.0581 C   0  0  0  0  0
    7.0202    0.8875    0.6482 C   0  0  0  0  0
    6.4420    2.2910    0.4455 C   0  0  0  0  0
    7.1453    2.7485   -0.8341 C   0  0  0  0  0
    8.5153    2.2352   -0.6875 N   0  0  0  0  0
    8.4251    0.9605    0.0403 C   0  0  0  0  0
    9.1840    2.1192   -1.9915 C   0  0  0  0  0
   10.6558    1.6694   -1.9006 C   0  0  0  0  0
   11.2601    1.5349   -3.2248 N   0  0  0  0  0
   11.0725    0.3165   -3.9020 C   0  0  0  0  0
   10.4144   -0.6099   -3.4325 O   0  0  0  0  0
   11.7104    0.2749   -5.1932 C   0  0  0  0  0
   12.3821    1.3424   -5.7227 C   0  0  0  0  0
   12.9288    1.0665   -7.0016 C   0  0  0  0  0
   13.6544    1.9114   -7.7943 N   0  0  0  0  0
   14.0411    1.3456   -8.9600 C   0  0  0  0  0
   13.7360    0.0434   -9.3251 C   0  0  0  0  0
   13.0179   -0.8088   -8.5595 N   0  0  0  0  0
   12.6342   -0.2404   -7.3929 C   0  0  0  0  0
   11.7149   -1.0776   -6.2227 S   0  0  0  0  0
   12.4540    2.5163   -5.0089 N   0  0  0  0  0
   11.8896    2.6576   -3.7665 C   0  0  0  0  0
   11.9543    3.7465   -3.1981 O   0  0  0  0  0
    0.2022   -0.7589    0.1125 H   0  0  0  0  0
    0.3176    0.7331   -0.8273 H   0  0  0  0  0
    0.1463    0.7842    0.9720 H   0  0  0  0  0
    1.0679    2.7657    0.1289 H   0  0  0  0  0
    2.4907    4.7501    0.1704 H   0  0  0  0  0
    4.9389    4.5428    0.3311 H   0  0  0  0  0
    4.7034   -0.4648    1.4899 H   0  0  0  0  0
    4.1751   -0.8795   -0.1490 H   0  0  0  0  0
    6.6089   -1.1717    0.1218 H   0  0  0  0  0
    6.1944   -0.0221   -1.1449 H   0  0  0  0  0
    7.0729    0.6506    1.7186 H   0  0  0  0  0
    6.7748    2.9177    1.2863 H   0  0  0  0  0
    7.1464    3.8402   -0.9275 H   0  0  0  0  0
    6.6467    2.3329   -1.7200 H   0  0  0  0  0
    8.6230    0.0872   -0.5925 H   0  0  0  0  0
    9.1778    0.9645    0.8369 H   0  0  0  0  0
    9.1598    3.0988   -2.4867 H   0  0  0  0  0
    8.6291    1.4308   -2.6428 H   0  0  0  0  0
   10.7351    0.7042   -1.3878 H   0  0  0  0  0
   11.2276    2.3921   -1.3068 H   0  0  0  0  0
   14.6229    1.9844   -9.6174 H   0  0  0  0  0
   14.0740   -0.3591  -10.2753 H   0  0  0  0  0
   12.9321    3.3143   -5.4134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 31  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL288530

>  <PubChem CID>
10478895

>  <Formula>
C23H23N5O3S

>  <Molecular Weight>
449.529000

>  <IUPAC Name>
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrazino[1,2]thieno[3,4-b]pyrimidine-2,4-dione

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=NC=CN=C6S5)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=NC=CN=C6S5)NC4=O

>  <InChI Std. ID>
InChI=1S/C23H23N5O3S/c1-31-17-4-2-3-14-15(17)6-5-13-11-27(12-16(13)14)9-10-28-22(29)20-18(26-23(28)30)19-21(32-20)25-8-7-24-19/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,26,30)/t13-,16+/m0/s1

>  <InChI Key>
GPDUPWFFWAUFED-XJKSGUPXSA-N

