9552043
  -OEChem-05112401512D

 42 43  0     0  0  0  0  0  0999 V2000
    4.0812    0.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   10.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   10.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   11.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    9.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   10.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   10.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    3.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    3.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    0.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    5.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    7.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    7.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   10.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   10.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 41  1  0  0  0  0
  4 25  1  0  0  0  0
  4 42  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  2  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9552043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAFgB/gAAHgQQCAAADATh2wYzvdbIFkisAqry7AKD2KllKLgJmLH+TNiPLjLk/fuHHSzswBP56aaYEQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-2,5,6-trimethyl-thieno[2,3-d]pyrimidin-4-amine;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinamine;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine;oxalic acid

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid;N-(furan-2-ylmethyl)-2,5,6-trimethyl-thieno[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-furfuryl-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amine;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3OS.C2H2O4/c1-8-9(2)19-14-12(8)13(16-10(3)17-14)15-7-11-5-4-6-18-11;3-1(4)2(5)6/h4-6H,7H2,1-3H3,(H,15,16,17);(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
JFRTWLZZIICYSR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
363.08889182

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC2=NC(=NC(=C12)NCC3=CC=CO3)C)C.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC2=NC(=NC(=C12)NCC3=CC=CO3)C)C.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.08889182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  14  8
10  11  8
10  12  8
10  13  8
11  14  8
19  21  8
2  19  8
2  23  8
21  22  8
22  23  8
8  12  8
8  18  8
9  13  8
9  18  8

$$$$