PC-Compounds ::= {
{
id {
id cid 53362053
},
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,
45,
46,
47
},
element {
s,
o,
o,
n,
n,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
20,
21,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
17,
21,
13,
22,
7,
8,
11,
12,
13,
39,
15,
22,
43,
9,
27,
28,
10,
29,
30,
10,
31,
32,
33,
34,
12,
35,
36,
37,
38,
14,
16,
18,
16,
17,
40,
19,
19,
41,
42,
21,
22,
23,
24,
25,
44,
26,
45,
26,
46,
47
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
45,
46,
47
},
conformers {
{
x {
{ 108356, 10, -4 },
{ 67794, 10, -4 },
{ 117695, 10, -4 },
{ 36179, 10, -4 },
{ 62625, 10, -4 },
{ 103356, 10, -4 },
{ 32984, 10, -4 },
{ 28155, 10, -4 },
{ 22984, 10, -4 },
{ 2, 10, 0 },
{ 45724, 10, -4 },
{ 5308, 10, -3 },
{ 69981, 10, -4 },
{ 79526, 10, -4 },
{ 97121, 10, -4 },
{ 87216, 10, -4 },
{ 99346, 10, -4 },
{ 81843, 10, -4 },
{ 9182, 10, -3 },
{ 119591, 10, -4 },
{ 117365, 10, -4 },
{ 113356, 10, -4 },
{ 129496, 10, -4 },
{ 124891, 10, -4 },
{ 137186, 10, -4 },
{ 134868, 10, -4 },
{ 39034, 10, -4 },
{ 32267, 10, -4 },
{ 24058, 10, -4 },
{ 32354, 10, -4 },
{ 23564, 10, -4 },
{ 16906, 10, -4 },
{ 14308, 10, -4 },
{ 1696, 10, -3 },
{ 42874, 10, -4 },
{ 50651, 10, -4 },
{ 5593, 10, -3 },
{ 48153, 10, -4 },
{ 63981, 10, -4 },
{ 85906, 10, -4 },
{ 77315, 10, -4 },
{ 9327, 10, -3 },
{ 100666, 10, -4 },
{ 130805, 10, -4 },
{ 123441, 10, -4 },
{ 143103, 10, -4 },
{ 139396, 10, -4 }
},
y {
{ -14026, 10, -4 },
{ 9002, 10, -4 },
{ 1689, 10, -3 },
{ -8334, 10, -4 },
{ -753, 10, -3 },
{ 788, 10, -3 },
{ 1142, 10, -4 },
{ -14301, 10, -4 },
{ 1031, 10, -4 },
{ -8514, 10, -4 },
{ -11318, 10, -4 },
{ -4545, 10, -4 },
{ -756, 10, -4 },
{ -3741, 10, -4 },
{ 62, 10, -4 },
{ 3285, 10, -4 },
{ -9688, 10, -4 },
{ -13896, 10, -4 },
{ -16889, 10, -4 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ 788, 10, -3 },
{ 3285, 10, -4 },
{ -1689, 10, -3 },
{ -3741, 10, -4 },
{ -13896, 10, -4 },
{ 2498, 10, -4 },
{ 73, 10, -2 },
{ -18955, 10, -4 },
{ -18862, 10, -4 },
{ 7204, 10, -4 },
{ 2252, 10, -4 },
{ -6055, 10, -4 },
{ -13917, 10, -4 },
{ -16825, 10, -4 },
{ -15081, 10, -4 },
{ 961, 10, -4 },
{ -782, 10, -4 },
{ -13579, 10, -4 },
{ 9345, 10, -4 },
{ -1813, 10, -3 },
{ -22918, 10, -4 },
{ 13466, 10, -4 },
{ 9345, 10, -4 },
{ -22918, 10, -4 },
{ -1891, 10, -4 },
{ -18131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
17,
18,
20,
20,
21,
23,
24,
25
},
aid2 {
16,
18,
16,
17,
19,
19,
21,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 523, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 4
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
00000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000
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 "6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothia
zepine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-oxo-N-[2-(1-pyrrolidinyl)ethyl]-5H-benzo[b][1,4]benzothi
azepine-3-carboxamide"
},
{
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 "6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b]
[1,4]benzothiazepine-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 "6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothia
zepine-3-carboxamide"
},
{
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 "6-oxidanylidene-N-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidinoethyl)-5H-benzo[b][1,4]benzothiazep
ine-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H21N3O2S/c24-19(21-9-12-23-10-3-4-11-23)14-7-8
-18-16(13-14)22-20(25)15-5-1-2-6-17(15)26-18/h1-2,5-8,13H,3-4,9-12H2,(H,21,24)
(H,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FVLIGWQMDAGKOE-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 { 27, 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 "367.13544809"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)SC4=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 "2021.05.07"
},
value fval { 867, 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 "367.13544809"
}
},
count {
heavy-atom 26,
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
}
}
}