135323547
 OpenBabel05082101102D

 57 60  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <PUBCHEM_COMPOUND_CID>
135323547

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
886

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABkAAAAAAAAAAAAAAAAAWAAAAAwYMAABYAAAAAB1AAAHgQQAAAADAjB2gQ8wZLIEAqsAjV3VHDC8KB1CjhI2L0oZNgIILLg1ZGEIQhglgDoyYcciACOUAAAQAAEAQCgAACAAAgCAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-[4-(aminomethyl)phenyl]thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-[4-(aminomethyl)phenyl]-5-thiazolyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-[4-(aminomethyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
N-[[2-[4-(aminomethyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-[4-(aminomethyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-tris(oxidanylidene)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-[4-(aminomethyl)phenyl]thiazol-5-yl]methyl]-6,11,11-triketo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N4O4S2.ClH/c26-12-15-5-7-16(8-6-15)25-28-14-18(34-25)13-27-23(30)17-9-10-22-20(11-17)29-24(31)19-3-1-2-4-21(19)35(22,32)33;/h1-11,14H,12-13,26H2,(H,27,30)(H,29,31);1H

>  <PUBCHEM_IUPAC_INCHIKEY>
ZWBJAKQYPXDJKG-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
540.069275

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H21ClN4O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
541

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C5=CC=C(C=C5)CN.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C5=CC=C(C=C5)CN.Cl

>  <PUBCHEM_CACTVS_TPSA>
168

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.069275

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <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>
10  29  8
10  31  8
12  14  8
12  16  8
13  15  8
13  20  8
14  17  8
15  22  8
16  21  8
17  18  8
18  21  8
20  23  8
22  25  8
23  25  8
27  31  8
28  32  8
28  33  8
3  27  8
3  29  8
30  34  8
30  35  8
32  34  8
33  35  8

$$$$
