4096208
  -OEChem-06201302172D

 77 80  0     0  0  0  0  0  0999 V2000
    3.6215    2.1243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -7.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    3.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -3.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2554   -6.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    7.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    5.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5878    6.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2248    4.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4096208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADQzF3gaz15PIFAisAyVydACC+KllKjkJiBW+bMiMZjrk/buUMShs1xPI6ae4yICOgEAAAAAQAAAAgAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isobutyl-N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]thiazol-2-yl]amino]-2-oxo-ethyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[4-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]-2-thiazolyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl]-2-methyl-N-(2-methylpropyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isobutyl-N-[2-keto-2-[[4-[2-keto-2-[4-(4-methoxyphenyl)piperazino]ethyl]thiazol-2-yl]amino]ethyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H37N5O4S/c1-21(2)18-35(29(38)26-8-6-5-7-22(26)3)19-27(36)32-30-31-23(20-40-30)17-28(37)34-15-13-33(14-16-34)24-9-11-25(39-4)12-10-24/h5-12,20-21H,13-19H2,1-4H3,(H,31,32,36)

> <PUBCHEM_IUPAC_INCHIKEY>
CJVCXXCLSYEJJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
563.256626

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
563.71088

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(=O)N(CC(C)C)CC(=O)NC2=NC(=CS2)CC(=O)N3CCN(CC3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(=O)N(CC(C)C)CC(=O)NC2=NC(=CS2)CC(=O)N3CCN(CC3)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
563.256626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  30  8
1  32  8
15  18  8
15  19  8
18  23  8
19  24  8
22  30  8
23  26  8
24  26  8
33  34  8
33  35  8
34  36  8
35  38  8
36  39  8
38  39  8
9  22  8
9  32  8

$$$$