4668744
  -OEChem-04202401292D

 56 58  0     0  0  0  0  0  0999 V2000
   11.6434   -1.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.2612    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    1.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -0.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -2.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -1.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -1.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -1.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    0.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    1.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -1.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985    1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -1.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348   -2.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2681    2.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405    2.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509    1.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    1.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520   -2.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    0.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475   -1.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4668744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-[3-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-[3-[[(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-oxomethyl]amino]propyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl-[3-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]azanium

> <PUBCHEM_IUPAC_NAME>
diethyl-[3-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl-[3-[(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[3-[(6-keto-5-methyl-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O2S/c1-4-25(5-2)14-8-13-23-21(26)16-11-12-20-18(15-16)24(3)22(27)17-9-6-7-10-19(17)28-20/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H,23,26)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
UFHJAWUBQXUWIY-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
398.19022332

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N3O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.19022332

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  19  8
16  17  8
16  18  8
18  20  8
19  20  8
21  23  8
21  25  8
23  26  8
25  27  8
26  28  8
27  28  8

$$$$