4472429
  -OEChem-05181303462D

 72 75  0     1  0  0  0  0  0999 V2000
    9.0084   -2.8897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -5.5490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0920   -6.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -5.5490    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -1.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    5.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    5.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    6.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    6.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    6.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    5.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720   -3.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    2.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    2.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -5.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120   -3.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 21  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 27  2  3  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 40  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 37  1  0  0  0  0
 34 63  1  0  0  0  0
 35 38  2  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 39  2  0  0  0  0
 37 68  1  0  0  0  0
 38 39  1  0  0  0  0
 38 69  1  0  0  0  0
 40 41  2  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
4472429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAEABQAAAHgQEAAAADCzh2AYzzoMQRAipAiXSfwCCGAFgIhApiAEO7MoNJjqEuZuGOCrmxhGK6ce42LOOKAABAAAAQABQAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl 5-(3-methoxy-4-pentoxy-phenyl)-7-methyl-2-[(4-nitrophenyl)methylene]-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid prop-2-enyl ester

> <PUBCHEM_IUPAC_NAME>
prop-2-enyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl 5-(3-methoxy-4-pentoxy-phenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxidanylidene-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-amoxy-3-methoxy-phenyl)-3-keto-7-methyl-2-(4-nitrobenzylidene)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid allyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H31N3O7S/c1-5-7-8-16-39-23-14-11-21(18-24(23)38-4)27-26(29(35)40-15-6-2)19(3)31-30-32(27)28(34)25(41-30)17-20-9-12-22(13-10-20)33(36)37/h6,9-14,17-18,27H,2,5,7-8,15-16H2,1,3-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGLDOMQTAJDTFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
577.188271

> <PUBCHEM_MOLECULAR_FORMULA>
C30H31N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
577.64804

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)C(=CC4=CC=C(C=C4)[N+](=O)[O-])S3)C)C(=O)OCC=C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)C(=CC4=CC=C(C=C4)[N+](=O)[O-])S3)C)C(=O)OCC=C)OC

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
577.188271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  20  8
12  42  3
14  18  8
14  19  8
17  20  8
18  22  8
19  24  8
20  27  1
22  23  8
23  24  8
31  34  8
31  35  8
34  37  8
35  38  8
37  39  8
38  39  8
9  15  8
9  17  8

$$$$