68001945
  -OEChem-05112410042D

 83 86  0     1  0  0  0  0  0999 V2000
    4.6660   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.8622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68001945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLg1ZGUIQhglgDoyYcYiACOQAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(Z)-(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-N-[2,3-bis(diethylamino)propyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2,3-bis(diethylamino)propyl]-4-[(Z)-[3-oxo-4-(phenylmethyl)-1,4-benzothiazin-2-ylidene]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>Z</I>)-(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-<I>N</I>-[2,3-bis(diethylamino)propyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-[(Z)-(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-N-[2,3-bis(diethylamino)propyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,3-bis(diethylamino)propyl]-4-[(Z)-[3-oxidanylidene-4-(phenylmethyl)-1,4-benzothiazin-2-ylidene]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(Z)-(4-benzyl-3-keto-1,4-benzothiazin-2-ylidene)methyl]-N-[2,3-bis(diethylamino)propyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H42N4O2S/c1-5-36(6-2)25-29(37(7-3)8-4)23-35-33(39)28-20-18-26(19-21-28)22-32-34(40)38(24-27-14-10-9-11-15-27)30-16-12-13-17-31(30)41-32/h9-22,29H,5-8,23-25H2,1-4H3,(H,35,39)/b32-22-

> <PUBCHEM_IUPAC_INCHIKEY>
BDXOUHSODIGRTC-JDCMOKTRSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
570.30284777

> <PUBCHEM_MOLECULAR_FORMULA>
C34H42N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
570.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CC(CNC(=O)C1=CC=C(C=C1)C=C2C(=O)N(C3=CC=CC=C3S2)CC4=CC=CC=C4)N(CC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CC(CNC(=O)C1=CC=C(C=C1)/C=C\2/C(=O)N(C3=CC=CC=C3S2)CC4=CC=CC=C4)N(CC)CC

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.30284777

> <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>
1

> <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>
20  21  8
20  22  8
21  24  8
22  25  8
23  24  8
23  25  8
26  31  8
26  33  8
31  34  8
32  37  8
32  38  8
33  35  8
34  36  8
35  36  8
37  39  8
38  40  8
39  41  8
40  41  8
8  10  3

$$$$