
 CHEMBL287965

 56 61  0  0  0  0  0  0  0  0999 V2000
    1.0020   -0.0940    0.5879 C   0  0  0  0  0
    2.3844   -0.0334    0.2623 O   0  0  0  0  0
    2.9654    1.2090    0.2430 C   0  0  0  0  0
    2.2501    2.4079    0.1764 C   0  0  0  0  0
    2.9220    3.6289    0.1711 C   0  0  0  0  0
    4.3121    3.6601    0.2285 C   0  0  0  0  0
    5.0542    2.4696    0.2739 C   0  0  0  0  0
    4.3758    1.2331    0.2671 C   0  0  0  0  0
    5.1523   -0.0607    0.3562 C   0  0  0  0  0
    6.5703    0.0696   -0.1844 C   0  0  0  0  0
    7.3085    1.2279    0.4910 C   0  0  0  0  0
    6.5627    2.5542    0.3157 C   0  0  0  0  0
    7.1586    3.0892   -0.9854 C   0  0  0  0  0
    8.5848    2.7506   -0.8838 N   0  0  0  0  0
    8.6735    1.4676   -0.1690 C   0  0  0  0  0
    9.2095    2.7246   -2.2122 C   0  0  0  0  0
   10.7399    2.5534   -2.1825 C   0  0  0  0  0
   11.2850    2.5099   -3.5382 N   0  0  0  0  0
   11.3082    1.2651   -4.1878 C   0  0  0  0  0
   10.9108    0.2319   -3.6527 O   0  0  0  0  0
   11.8120    1.3312   -5.5367 C   0  0  0  0  0
   12.1759    2.4993   -6.1453 C   0  0  0  0  0
   12.6298    2.3175   -7.4905 C   0  0  0  0  0
   12.5887    0.9626   -7.8423 C   0  0  0  0  0
   12.0029   -0.0138   -6.5424 S   0  0  0  0  0
   12.9872    0.5260   -9.1113 C   0  0  0  0  0
   13.4165    1.5080   -9.9835 C   0  0  0  0  0
   13.4687    2.8198   -9.6861 N   0  0  0  0  0
   13.0819    3.2304   -8.4568 C   0  0  0  0  0
   12.0609    3.6768   -5.4398 N   0  0  0  0  0
   11.6012    3.7227   -4.1471 C   0  0  0  0  0
   11.4770    4.8179   -3.6008 O   0  0  0  0  0
    0.7313   -1.1489    0.6947 H   0  0  0  0  0
    0.3886    0.3247   -0.2161 H   0  0  0  0  0
    0.7971    0.4013    1.5430 H   0  0  0  0  0
    1.1672    2.4247    0.1215 H   0  0  0  0  0
    2.3601    4.5580    0.1235 H   0  0  0  0  0
    4.8187    4.6233    0.2354 H   0  0  0  0  0
    5.1795   -0.3764    1.4062 H   0  0  0  0  0
    4.6520   -0.8501   -0.2167 H   0  0  0  0  0
    7.1130   -0.8681   -0.0138 H   0  0  0  0  0
    6.5348    0.2185   -1.2717 H   0  0  0  0  0
    7.4289    1.0004    1.5579 H   0  0  0  0  0
    6.8487    3.2155    1.1470 H   0  0  0  0  0
    7.0215    4.1720   -1.0806 H   0  0  0  0  0
    6.6871    2.6100   -1.8542 H   0  0  0  0  0
    8.9500    0.6292   -0.8196 H   0  0  0  0  0
    9.4502    1.5538    0.5996 H   0  0  0  0  0
    8.9889    3.6720   -2.7215 H   0  0  0  0  0
    8.7604    1.9348   -2.8296 H   0  0  0  0  0
   11.0170    1.6310   -1.6598 H   0  0  0  0  0
   11.1958    3.3844   -1.6311 H   0  0  0  0  0
   12.9613   -0.5186   -9.3963 H   0  0  0  0  0
   13.7432    1.2514  -10.9882 H   0  0  0  0  0
   13.1458    4.2980   -8.2758 H   0  0  0  0  0
   12.2931    4.5642   -5.8672 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 25  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
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 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL287965

>  <PubChem CID>
9955302

>  <Formula>
C24H24N4O3S

>  <Molecular Weight>
448.541000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CN=C6)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CN=C6)NC4=O

>  <InChI Std. ID>
InChI=1S/C24H24N4O3S/c1-31-19-4-2-3-15-16(19)6-5-14-12-27(13-18(14)15)9-10-28-23(29)22-21(26-24(28)30)17-11-25-8-7-20(17)32-22/h2-4,7-8,11,14,18H,5-6,9-10,12-13H2,1H3,(H,26,30)/t14-,18+/m0/s1

>  <InChI Key>
ABSHIKAJJIGDIR-KBXCAEBGSA-N

