
 CHEMBL289437

 56 61  0  0  0  0  0  0  0  0999 V2000
    0.7196    0.0111    0.3480 C   0  0  0  0  0
    2.1400    0.0445    0.3841 O   0  0  0  0  0
    2.7461    1.2743    0.3361 C   0  0  0  0  0
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    6.3740    2.5356    0.3437 C   0  0  0  0  0
    6.9749    3.0011   -0.9833 C   0  0  0  0  0
    8.3950    2.6497   -0.8573 N   0  0  0  0  0
    8.4680    1.4078   -0.0694 C   0  0  0  0  0
    9.0811    2.5284   -2.1510 C   0  0  0  0  0
    9.1075    3.8412   -2.9585 C   0  0  0  0  0
    9.8061    3.6862   -4.2323 N   0  0  0  0  0
   11.1809    3.9677   -4.2640 C   0  0  0  0  0
   11.8145    4.3064   -3.2668 O   0  0  0  0  0
   11.7698    3.8085   -5.5684 C   0  0  0  0  0
   11.0664    3.3687   -6.6509 C   0  0  0  0  0
   11.8561    3.2865   -7.8302 C   0  0  0  0  0
   11.4079    2.8750   -9.0487 N   0  0  0  0  0
   12.3203    2.8724  -10.0385 C   0  0  0  0  0
   13.6414    3.2489   -9.9052 C   0  0  0  0  0
   14.0882    3.6671   -8.6576 C   0  0  0  0  0
   13.1759    3.6860   -7.5926 C   0  0  0  0  0
   13.3890    4.1370   -5.9359 S   0  0  0  0  0
   15.7307    4.1423   -8.4636 Cl  0  0  0  0  0
    9.7340    3.0549   -6.5068 N   0  0  0  0  0
    9.0733    3.1868   -5.3121 C   0  0  0  0  0
    7.8884    2.8600   -5.2364 O   0  0  0  0  0
    0.4096   -1.0380    0.3736 H   0  0  0  0  0
    0.3363    0.4475   -0.5804 H   0  0  0  0  0
    0.2914    0.5054    1.2261 H   0  0  0  0  0
    0.9765    2.5387    0.2800 H   0  0  0  0  0
    2.2205    4.6383    0.2339 H   0  0  0  0  0
    4.6820    4.6438    0.2769 H   0  0  0  0  0
    4.9154   -0.3675    1.4770 H   0  0  0  0  0
    4.3894   -0.8201   -0.1525 H   0  0  0  0  0
    6.8543   -0.8999    0.0953 H   0  0  0  0  0
    6.3140    0.1756   -1.1870 H   0  0  0  0  0
    7.1825    0.9943    1.6420 H   0  0  0  0  0
    6.6849    3.2225    1.1452 H   0  0  0  0  0
    6.8450    4.0800   -1.1205 H   0  0  0  0  0
    6.5017    2.4882   -1.8312 H   0  0  0  0  0
    8.7670    0.5353   -0.6629 H   0  0  0  0  0
    9.2240    1.5434    0.7125 H   0  0  0  0  0
    8.6221    1.7333   -2.7535 H   0  0  0  0  0
   10.1193    2.2202   -1.9706 H   0  0  0  0  0
    9.5900    4.6288   -2.3678 H   0  0  0  0  0
    8.0868    4.1810   -3.1685 H   0  0  0  0  0
   11.9417    2.5397  -11.0031 H   0  0  0  0  0
   14.3098    3.2160  -10.7591 H   0  0  0  0  0
    9.2195    2.7090   -7.3097 H   0  0  0  0  0
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  1 34  1  0  0  0
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  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL289437

>  <PubChem CID>
10624665

>  <Formula>
C24H23ClN4O3S

>  <Molecular Weight>
482.983000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H23ClN4O3S/c1-32-18-4-2-3-14-15(18)6-5-13-11-28(12-16(13)14)9-10-29-23(30)22-20(27-24(29)31)19-21(33-22)17(25)7-8-26-19/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,27,31)/t13-,16+/m0/s1

>  <InChI Key>
FAVICDMVFZAKMY-XJKSGUPXSA-N

