PC-Compounds ::= {
{
id {
id cid 56639537
},
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
element {
s,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
34
},
aid2 {
26,
28,
18,
27,
34,
67,
34,
9,
11,
13,
14,
18,
50,
24,
27,
61,
10,
14,
35,
12,
36,
37,
12,
38,
39,
40,
41,
15,
42,
43,
44,
45,
16,
46,
47,
17,
48,
49,
19,
51,
52,
20,
21,
53,
54,
22,
23,
55,
56,
57,
24,
58,
25,
59,
26,
26,
60,
29,
29,
30,
31,
32,
62,
33,
63,
33,
64,
65,
66
},
order {
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 14,
below 35,
parity any,
type tetrahedral
}
},
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 82396, 10, -4 },
{ 41834, 10, -4 },
{ 91735, 10, -4 },
{ 64547, 10, -4 },
{ 47227, 10, -4 },
{ 20919, 10, -4 },
{ 36665, 10, -4 },
{ 77396, 10, -4 },
{ 19764, 10, -4 },
{ 996, 10, -3 },
{ 11829, 10, -4 },
{ 5056, 10, -4 },
{ 29634, 10, -4 },
{ 2712, 10, -3 },
{ 29745, 10, -4 },
{ 38461, 10, -4 },
{ 38572, 10, -4 },
{ 44021, 10, -4 },
{ 47287, 10, -4 },
{ 53566, 10, -4 },
{ 47398, 10, -4 },
{ 61256, 10, -4 },
{ 55883, 10, -4 },
{ 71161, 10, -4 },
{ 6586, 10, -3 },
{ 73386, 10, -4 },
{ 87396, 10, -4 },
{ 91405, 10, -4 },
{ 9363, 10, -3 },
{ 98931, 10, -4 },
{ 103536, 10, -4 },
{ 108908, 10, -4 },
{ 111226, 10, -4 },
{ 55887, 10, -4 },
{ 25576, 10, -4 },
{ 1181, 10, -3 },
{ 4268, 10, -4 },
{ 6854, 10, -4 },
{ 14989, 10, -4 },
{ 0, 10, 0 },
{ 959, 10, -4 },
{ 35752, 10, -4 },
{ 3169, 10, -3 },
{ 2997, 10, -3 },
{ 22193, 10, -4 },
{ 23628, 10, -4 },
{ 2769, 10, -3 },
{ 44578, 10, -4 },
{ 40516, 10, -4 },
{ 38021, 10, -4 },
{ 32454, 10, -4 },
{ 36516, 10, -4 },
{ 53404, 10, -4 },
{ 49342, 10, -4 },
{ 41198, 10, -4 },
{ 47466, 10, -4 },
{ 53597, 10, -4 },
{ 59946, 10, -4 },
{ 51355, 10, -4 },
{ 6731, 10, -3 },
{ 74706, 10, -4 },
{ 97481, 10, -4 },
{ 104845, 10, -4 },
{ 113436, 10, -4 },
{ 117143, 10, -4 },
{ 55887, 10, -4 },
{ 69916, 10, -4 }
},
y {
{ 58134, 10, -4 },
{ 81162, 10, -4 },
{ 8905, 10, -3 },
{ 120481, 10, -4 },
{ 120481, 10, -4 },
{ 50908, 10, -4 },
{ 6463, 10, -3 },
{ 8004, 10, -3 },
{ 60842, 10, -4 },
{ 62812, 10, -4 },
{ 4674, 10, -3 },
{ 54097, 10, -4 },
{ 46005, 10, -4 },
{ 67615, 10, -4 },
{ 36006, 10, -4 },
{ 31102, 10, -4 },
{ 21103, 10, -4 },
{ 71404, 10, -4 },
{ 16199, 10, -4 },
{ 68419, 10, -4 },
{ 62, 10, -2 },
{ 75445, 10, -4 },
{ 58264, 10, -4 },
{ 72222, 10, -4 },
{ 55271, 10, -4 },
{ 62472, 10, -4 },
{ 8004, 10, -3 },
{ 62472, 10, -4 },
{ 72222, 10, -4 },
{ 5527, 10, -3 },
{ 75445, 10, -4 },
{ 58264, 10, -4 },
{ 68419, 10, -4 },
{ 115481, 10, -4 },
{ 58684, 10, -4 },
{ 68729, 10, -4 },
{ 65271, 10, -4 },
{ 4304, 10, -3 },
{ 41405, 10, -4 },
{ 57685, 10, -4 },
{ 49444, 10, -4 },
{ 44996, 10, -4 },
{ 51854, 10, -4 },
{ 73121, 10, -4 },
{ 71378, 10, -4 },
{ 37014, 10, -4 },
{ 30156, 10, -4 },
{ 30093, 10, -4 },
{ 36951, 10, -4 },
{ 58581, 10, -4 },
{ 22111, 10, -4 },
{ 15253, 10, -4 },
{ 1519, 10, -3 },
{ 22048, 10, -4 },
{ 6131, 10, -4 },
{ 0, 10, 0 },
{ 6268, 10, -4 },
{ 81505, 10, -4 },
{ 5403, 10, -3 },
{ 49242, 10, -4 },
{ 85626, 10, -4 },
{ 49242, 10, -4 },
{ 81505, 10, -4 },
{ 54029, 10, -4 },
{ 70269, 10, -4 },
{ 109281, 10, -4 },
{ 117381, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
20,
20,
22,
23,
24,
25,
28,
28,
29,
30,
31,
32
},
aid2 {
14,
22,
23,
24,
25,
26,
26,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 626, 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 6
},
{
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 3
},
{
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 8
},
{
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 '00000371F07B38004000000000000000000000000001600000003060
00000580000000014000001E04100800000C28C1D80732C983C0020888022552D800820000250A
1008889D0864C8087032E09591942108609600E8C9871C88008E10000040000401002000008000
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 "formic
acid;N-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxo-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 "2021.05.07"
},
value sval "formic
acid;N-[(1-hexyl-2-pyrrolidinyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine
-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 "formic
acid;N-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxo-5H-benzo[b][1,4]b
enzothiazepine-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 "formic
acid;N-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxo-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 "2021.05.07"
},
value sval "N-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxidanylidene-5H-benz
o[b][1,4]benzothiazepine-3-carboxamide;methanoic acid"
},
{
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 "formic
acid;N-[(1-hexylpyrrolidin-2-yl)methyl]-6-keto-5H-benzo[b][1,4]benzothiazepin
e-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/C25H31N3O2S.CH2O2/c1-2-3-4-7-14-28-15-8-9-19(28)1
7-26-24(29)18-12-13-23-21(16-18)27-25(30)20-10-5-6-11-22(20)31-23;2-1-3/h5-6,1
0-13,16,19H,2-4,7-9,14-15,17H2,1H3,(H,26,29)(H,27,30);1H,(H,2,3)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OOTLFCRZUPYARM-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "483.21917772"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "483.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O
)O"
},
{
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 { 124, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "483.21917772"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}