PC-Compounds ::= {
{
id {
id cid 6623186
},
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
},
element {
s,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
10,
10,
11,
11,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
20,
20,
20
},
aid2 {
7,
9,
12,
17,
6,
12,
22,
17,
20,
29,
7,
10,
13,
9,
12,
15,
16,
11,
21,
14,
17,
14,
23,
24,
18,
25,
19,
26,
19,
27,
28,
30,
31,
32
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 75275, 10, -4 },
{ 84614, 10, -4 },
{ 34714, 10, -4 },
{ 70275, 10, -4 },
{ 29544, 10, -4 },
{ 6404, 10, -3 },
{ 66266, 10, -4 },
{ 8651, 10, -3 },
{ 84285, 10, -4 },
{ 54135, 10, -4 },
{ 46445, 10, -4 },
{ 80275, 10, -4 },
{ 5874, 10, -3 },
{ 48763, 10, -4 },
{ 96415, 10, -4 },
{ 9181, 10, -3 },
{ 36901, 10, -4 },
{ 104105, 10, -4 },
{ 101787, 10, -4 },
{ 2, 10, 0 },
{ 52826, 10, -4 },
{ 67585, 10, -4 },
{ 60189, 10, -4 },
{ 44234, 10, -4 },
{ 97725, 10, -4 },
{ 90361, 10, -4 },
{ 110023, 10, -4 },
{ 106316, 10, -4 },
{ 30901, 10, -4 },
{ 2185, 10, -3 },
{ 14083, 10, -4 },
{ 1815, 10, -3 }
},
y {
{ -14026, 10, -4 },
{ 1689, 10, -3 },
{ 9002, 10, -4 },
{ 788, 10, -3 },
{ -753, 10, -3 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ 3285, 10, -4 },
{ -3741, 10, -4 },
{ 788, 10, -3 },
{ -16889, 10, -4 },
{ -13896, 10, -4 },
{ 3285, 10, -4 },
{ -1689, 10, -3 },
{ -756, 10, -4 },
{ -3741, 10, -4 },
{ -13896, 10, -4 },
{ -4545, 10, -4 },
{ 9345, 10, -4 },
{ 13466, 10, -4 },
{ -22918, 10, -4 },
{ -1813, 10, -3 },
{ 9345, 10, -4 },
{ -22918, 10, -4 },
{ -1891, 10, -4 },
{ -18131, 10, -4 },
{ -13579, 10, -4 },
{ 1372, 10, -4 },
{ -2695, 10, -4 },
{ -10463, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
8,
9,
10,
11,
13,
15,
16,
18
},
aid2 {
7,
10,
13,
9,
15,
16,
11,
14,
14,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 401, 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 "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
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 "2021.05.07"
},
value binary '00000371C07330004000000000000000000000000000000000003060
00000580000000014000001E04100000000C0881D80432C182C00008880225525000820000250A
1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000
080200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepi
ne-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-6-oxidanylidene-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 "2021.05.07"
},
value sval "6-keto-N-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H12N2O2S/c1-16-14(18)9-6-7-13-11(8-9)17-15(19)
10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,18)(H,17,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QVPAYAANKSGITH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.06194880"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H12N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 835, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.06194880"
}
},
count {
heavy-atom 20,
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
}
}
}