
 CHEMBL43573

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.3939   -2.2041    0.5090 C   0  0  0  0  0
    3.6989   -1.6565    0.6355 O   0  0  0  0  0
    3.8416   -0.3050    0.4492 C   0  0  0  0  0
    2.7800    0.5817    0.2526 C   0  0  0  0  0
    3.0227    1.9438    0.0816 C   0  0  0  0  0
    4.3269    2.4299    0.1060 C   0  0  0  0  0
    5.4112    1.5612    0.3016 C   0  0  0  0  0
    5.1665    0.1821    0.4722 C   0  0  0  0  0
    6.3116   -0.7655    0.7485 C   0  0  0  0  0
    7.6386   -0.2565    0.2046 C   0  0  0  0  0
    7.9283    1.1607    0.7042 C   0  0  0  0  0
    6.8091    2.1360    0.3258 C   0  0  0  0  0
    7.2777    2.6504   -1.0363 C   0  0  0  0  0
    8.7261    2.8215   -0.8540 N   0  0  0  0  0
    9.1787    1.7305    0.0224 C   0  0  0  0  0
    9.4268    2.8662   -2.1444 C   0  0  0  0  0
   10.9401    3.1318   -2.0217 C   0  0  0  0  0
   11.5880    3.1452   -3.3303 N   0  0  0  0  0
   11.7110    4.3780   -3.9897 C   0  0  0  0  0
   11.2852    5.4299   -3.5167 O   0  0  0  0  0
   12.3668    4.2833   -5.2675 C   0  0  0  0  0
   12.7716    3.1002   -5.8158 C   0  0  0  0  0
   13.4124    3.2566   -7.0852 C   0  0  0  0  0
   13.4636    4.6096   -7.4457 C   0  0  0  0  0
   12.7191    5.6117   -6.2509 S   0  0  0  0  0
   14.0648    5.0333   -8.6469 C   0  0  0  0  0
   14.6420    4.0788   -9.4897 C   0  0  0  0  0
   14.6119    2.7264   -9.1538 C   0  0  0  0  0
   13.9847    2.3090   -7.9690 C   0  0  0  0  0
   15.2435    1.6857  -10.0038 C   0  0  0  0  0
   14.9545    0.5017   -9.9422 O   0  0  0  0  0
   16.2167    2.2371  -10.7695 O   0  0  0  0  0
   16.9741    1.2873  -11.5211 C   0  0  0  0  0
   12.5391    1.9332   -5.1229 N   0  0  0  0  0
   11.9414    1.9158   -3.8869 C   0  0  0  0  0
   11.7374    0.8344   -3.3355 O   0  0  0  0  0
    2.4809   -3.2925    0.5814 H   0  0  0  0  0
    1.9539   -1.9733   -0.4671 H   0  0  0  0  0
    1.7492   -1.8648    1.3258 H   0  0  0  0  0
    1.7489    0.2460    0.2373 H   0  0  0  0  0
    2.1915    2.6288   -0.0644 H   0  0  0  0  0
    4.4947    3.4981   -0.0187 H   0  0  0  0  0
    6.3841   -0.9117    1.8331 H   0  0  0  0  0
    6.1218   -1.7438    0.2921 H   0  0  0  0  0
    8.4439   -0.9330    0.5157 H   0  0  0  0  0
    7.6157   -0.2797   -0.8930 H   0  0  0  0  0
    8.0565    1.1378    1.7939 H   0  0  0  0  0
    6.8258    2.9642    1.0501 H   0  0  0  0  0
    6.8003    3.6008   -1.2989 H   0  0  0  0  0
    7.0487    1.9239   -1.8276 H   0  0  0  0  0
    9.7230    0.9457   -0.5166 H   0  0  0  0  0
    9.8599    2.1465    0.7734 H   0  0  0  0  0
    8.9912    3.6689   -2.7537 H   0  0  0  0  0
    9.2601    1.9335   -2.6996 H   0  0  0  0  0
   11.4194    2.3578   -1.4114 H   0  0  0  0  0
   11.1097    4.0879   -1.5132 H   0  0  0  0  0
   14.0925    6.0879   -8.9099 H   0  0  0  0  0
   15.1151    4.4120  -10.4114 H   0  0  0  0  0
   13.9623    1.2505   -7.7176 H   0  0  0  0  0
   17.8411    1.8040  -11.9415 H   0  0  0  0  0
   16.3690    0.8913  -12.3416 H   0  0  0  0  0
   17.3379    0.4771  -10.8807 H   0  0  0  0  0
   12.8057    1.0394   -5.5159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  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 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 35  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 34  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 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 59  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL43573

>  <PubChem CID>
10554492

>  <Formula>
C27H27N3O5S

>  <Molecular Weight>
505.589000

>  <IUPAC Name>
methyl 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-8-carboxylate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C27H27N3O5S/c1-34-21-5-3-4-17-18(21)8-6-16-13-29(14-20(16)17)10-11-30-25(31)24-23(28-27(30)33)19-12-15(26(32)35-2)7-9-22(19)36-24/h3-5,7,9,12,16,20H,6,8,10-11,13-14H2,1-2H3,(H,28,33)/t16-,20+/m0/s1

>  <InChI Key>
IUVZIQRYAOYUSW-OXJNMPFZSA-N

