
 CHEMBL513681

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.4554    1.2925   -0.4168 C   0  0  0  0  0
    2.6831    0.9370    0.2779 N   0  0  0  0  0
    3.1650   -0.3616    0.2460 C   0  0  0  0  0
    4.3061   -0.6908    0.9143 C   0  0  0  0  0
    5.0791    0.2336    1.6726 C   0  0  0  0  0
    6.0906   -0.0981    2.2846 O   0  0  0  0  0
    4.5623    1.5302    1.6459 N   0  0  0  0  0
    3.3724    1.9205    1.0055 C   0  0  0  0  0
    2.9494    3.0776    1.0841 O   0  0  0  0  0
    5.2943    2.5267    2.4019 C   0  0  0  0  0
    4.5459   -2.0228    0.7275 N   0  0  0  0  0
    3.5630   -2.5691   -0.0761 C   0  0  0  0  0
    2.6859   -1.5329   -0.3797 C   0  0  0  0  0
    3.5352   -3.9843   -0.4555 C   0  0  0  0  0
    2.3144   -4.6333   -0.6772 C   0  0  0  0  0
    2.2739   -5.9832   -1.0424 C   0  0  0  0  0
    3.4571   -6.7118   -1.2142 C   0  0  0  0  0
    4.6788   -6.0683   -0.9816 C   0  0  0  0  0
    4.7173   -4.7195   -0.6106 C   0  0  0  0  0
    3.4374   -8.1734   -1.5951 C   0  0  0  0  0
    2.3409   -8.4915   -2.4652 O   0  0  0  0  0
    2.5676   -8.2731   -3.7883 C   0  0  0  0  0
    3.6197   -7.8567   -4.2478 O   0  0  0  0  0
    1.4327   -8.6067   -4.4729 N   0  0  0  0  0
    1.2286   -8.4981   -5.8401 C   0  0  0  0  0
    2.1206   -7.9997   -6.7656 C   0  0  0  0  0
    1.4992   -8.0201   -8.3615 S   0  0  0  0  0
    0.0241   -8.6993   -7.8327 C   0  0  0  0  0
    0.0097   -8.9020   -6.4698 C   0  0  0  0  0
    1.2196    2.3555   -0.3223 H   0  0  0  0  0
    0.6280    0.7136    0.0055 H   0  0  0  0  0
    1.5648    1.0556   -1.4799 H   0  0  0  0  0
    4.9681    3.5456    2.1786 H   0  0  0  0  0
    6.3639    2.4453    2.1815 H   0  0  0  0  0
    5.1455    2.3295    3.4686 H   0  0  0  0  0
    5.3222   -2.5262    1.1378 H   0  0  0  0  0
    1.8018   -1.6252   -0.9968 H   0  0  0  0  0
    1.3755   -4.0978   -0.5586 H   0  0  0  0  0
    1.3076   -6.4571   -1.1994 H   0  0  0  0  0
    5.6161   -6.6080   -1.1034 H   0  0  0  0  0
    5.6886   -4.2521   -0.4704 H   0  0  0  0  0
    3.3053   -8.7658   -0.6826 H   0  0  0  0  0
    4.3880   -8.4899   -2.0422 H   0  0  0  0  0
    0.6777   -8.9651   -3.9073 H   0  0  0  0  0
    3.1167   -7.6125   -6.6012 H   0  0  0  0  0
   -0.7604   -8.9163   -8.5446 H   0  0  0  0  0
   -0.8433   -9.3251   -5.9541 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513681

>  <PubChem CID>
44574165

>  <Formula>
C20H18N4O4S

>  <Molecular Weight>
410.448000

>  <IUPAC Name>
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-thiophen-3-ylcarbamate

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)COC(=O)NC4=CSC=C4

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)COC(=O)NC4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C20H18N4O4S/c1-23-16-9-15(22-17(16)18(25)24(2)20(23)27)13-5-3-12(4-6-13)10-28-19(26)21-14-7-8-29-11-14/h3-9,11,22H,10H2,1-2H3,(H,21,26)

>  <InChI Key>
CRYQUEMGJRNSNJ-UHFFFAOYSA-N

