PC-Compounds ::= {
{
id {
id cid 71486672
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
element {
s,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
2,
3,
8,
9,
15,
19,
10,
15,
31,
19,
22,
39,
10,
12,
11,
16,
13,
15,
18,
17,
29,
14,
30,
17,
19,
20,
32,
33,
21,
34,
21,
35,
36,
23,
37,
38,
24,
25,
26,
40,
27,
41,
28,
42,
28,
43,
44
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 99533, 10, -4 },
{ 95194, 10, -4 },
{ 103872, 10, -4 },
{ 108872, 10, -4 },
{ 58971, 10, -4 },
{ 94533, 10, -4 },
{ 53802, 10, -4 },
{ 90523, 10, -4 },
{ 108543, 10, -4 },
{ 88298, 10, -4 },
{ 110768, 10, -4 },
{ 82998, 10, -4 },
{ 78393, 10, -4 },
{ 70703, 10, -4 },
{ 104533, 10, -4 },
{ 116068, 10, -4 },
{ 73021, 10, -4 },
{ 120673, 10, -4 },
{ 61159, 10, -4 },
{ 126045, 10, -4 },
{ 128363, 10, -4 },
{ 44258, 10, -4 },
{ 36901, 10, -4 },
{ 39088, 10, -4 },
{ 27357, 10, -4 },
{ 31732, 10, -4 },
{ 2, 10, 0 },
{ 22188, 10, -4 },
{ 84447, 10, -4 },
{ 77084, 10, -4 },
{ 91843, 10, -4 },
{ 114619, 10, -4 },
{ 68492, 10, -4 },
{ 121983, 10, -4 },
{ 130574, 10, -4 },
{ 134281, 10, -4 },
{ 47108, 10, -4 },
{ 3933, 10, -3 },
{ 55158, 10, -4 },
{ 45006, 10, -4 },
{ 26, 10, -1 },
{ 33088, 10, -4 },
{ 14083, 10, -4 },
{ 17626, 10, -4 }
},
y {
{ -8546, 10, -4 },
{ -17556, 10, -4 },
{ -17556, 10, -4 },
{ 2237, 10, -3 },
{ 14482, 10, -4 },
{ 1336, 10, -3 },
{ -205, 10, -3 },
{ -4208, 10, -4 },
{ -4208, 10, -4 },
{ 5542, 10, -4 },
{ 5542, 10, -4 },
{ -11409, 10, -4 },
{ 8765, 10, -4 },
{ 1739, 10, -4 },
{ 1336, 10, -3 },
{ -11409, 10, -4 },
{ -8416, 10, -4 },
{ 8765, 10, -4 },
{ 4724, 10, -4 },
{ -8416, 10, -4 },
{ 1739, 10, -4 },
{ 935, 10, -4 },
{ -5838, 10, -4 },
{ -15596, 10, -4 },
{ -2854, 10, -4 },
{ -2237, 10, -3 },
{ -9627, 10, -4 },
{ -19385, 10, -4 },
{ -17438, 10, -4 },
{ 14825, 10, -4 },
{ 18946, 10, -4 },
{ -17438, 10, -4 },
{ -1265, 10, -3 },
{ 14825, 10, -4 },
{ -12651, 10, -4 },
{ 3589, 10, -4 },
{ 6441, 10, -4 },
{ 4698, 10, -4 },
{ -8099, 10, -4 },
{ -17447, 10, -4 },
{ 3196, 10, -4 },
{ -28419, 10, -4 },
{ -7777, 10, -4 },
{ -23585, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
12,
13,
14,
16,
18,
20,
23,
23,
24,
25,
26,
27
},
aid2 {
10,
12,
11,
16,
13,
18,
17,
14,
17,
20,
21,
21,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 696, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B38004000000000000000000000000000000000003060
C0000580000000015000001E04100000000C08C1D80430C182C0000A880225525070C20000250A
1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000
080200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,11,11-trioxo-N-(phenylmethyl)-5H-benzo[b][1,4]benzothiaz
epine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-6,11,11-trioxo-5H-benzo[b][1,4]benz
othiazepine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,11,11-tris(oxidanylidene)-N-(phenylmethyl)-5H-benzo[b][1
,4]benzothiazepine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-6,11,11-triketo-5H-benzo[b][1,4]benzothiazepine-3
-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H16N2O4S/c24-20(22-13-14-6-2-1-3-7-14)15-10-11
-19-17(12-15)23-21(25)16-8-4-5-9-18(16)28(19,26)27/h1-12H,13H2,(H,22,24)(H,23,
25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DLEOZQZMJVGFQA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.08307817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H16N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O
)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O
)N3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.08307817"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}