2997571
  -OEChem-05042404272D

 44 47  0     0  0  0  0  0  0999 V2000
    9.9371   -0.0586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    3.0155    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    1.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6443    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5253    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3672    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4700    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    2.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9410    3.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    2.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   -0.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694    2.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 39  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2997571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABEAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB8AAAHgYQAAAADArF3iS3sZfMEAisAydzdACC8K13H7kJ2DW4dtiIaKrh2zGUIIholyLIiGcQgIAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-chlorophenyl)thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-chlorophenyl)-2-thiazolyl]-2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-chlorophenyl)thiazol-2-yl]-2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15ClN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-5-3-4-6-11(10)19/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IVAWNIXUCBFRKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
430.0614872

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15ClN6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.0614872

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  8
11  22  8
12  13  8
12  14  8
2  21  8
2  24  8
22  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  12  8
6  17  8
7  13  8
7  16  8
8  14  8
8  16  8
9  13  8
9  17  8

$$$$