6375244
  -OEChem-05261302012D

 58 61  0     0  0  0  0  0  0999 V2000
    8.2144   -2.5409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -1.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144   -0.9314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7980   -3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980   -1.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7980   -3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5361   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2980   -4.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806   -2.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903   -1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154   -2.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2154   -3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9057   -4.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806   -1.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903   -1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6903   -2.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    0.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -1.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -0.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7611   -4.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8349   -4.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    2.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    3.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9391    0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6375244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAEABwAAAHgQYAAAADAiB3gAzwJNMEAioAydydACSkCHhAjAZmCEwZNgIIOrg2ZGEIAhgiADIyYcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[(2,5-dimethyl-1-phenyl-pyrrol-3-yl)methylene]-2-hexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[(2,5-dimethyl-1-phenyl-3-pyrrolyl)methylidene]-2-hexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-hexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-5-azanylidene-6-[(2,5-dimethyl-1-phenyl-pyrrol-3-yl)methylidene]-2-hexyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[(2,5-dimethyl-1-phenyl-pyrrol-3-yl)methylene]-2-hexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N5OS/c1-4-5-6-10-13-21-27-29-22(25)20(23(30)26-24(29)31-21)15-18-14-16(2)28(17(18)3)19-11-8-7-9-12-19/h7-9,11-12,14-15,25H,4-6,10,13H2,1-3H3/b20-15+,25-22?

> <PUBCHEM_IUPAC_INCHIKEY>
QFCVFDOCAVYLIF-NCNWTYLVSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
433.193632

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
433.56908

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=NN2C(=N)C(=CC3=C(N(C(=C3)C)C4=CC=CC=C4)C)C(=O)N=C2S1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=NN2C(=N)/C(=C\C3=C(N(C(=C3)C)C4=CC=CC=C4)C)/C(=O)N=C2S1

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.193632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
13  17  8
15  17  8
19  27  8
19  28  8
27  29  8
28  30  8
29  31  8
3  12  8
3  15  8
30  31  8

$$$$