PC-Compounds ::= {
{
id {
id cid 56639539
},
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
},
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,
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
}
},
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,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
21,
23,
16,
25,
7,
9,
13,
12,
16,
45,
20,
25,
52,
8,
12,
30,
10,
31,
32,
11,
33,
34,
11,
35,
36,
37,
38,
39,
40,
14,
41,
42,
15,
43,
44,
46,
47,
48,
17,
18,
19,
20,
49,
22,
50,
21,
22,
51,
24,
27,
25,
26,
28,
53,
29,
54,
29,
55,
56
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 12,
below 30,
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
},
conformers {
{
x {
{ 99533, 10, -4 },
{ 58971, 10, -4 },
{ 108872, 10, -4 },
{ 39088, 10, -4 },
{ 53802, 10, -4 },
{ 94533, 10, -4 },
{ 36901, 10, -4 },
{ 27357, 10, -4 },
{ 31732, 10, -4 },
{ 2, 10, 0 },
{ 22188, 10, -4 },
{ 44258, 10, -4 },
{ 48633, 10, -4 },
{ 5082, 10, -3 },
{ 43464, 10, -4 },
{ 61159, 10, -4 },
{ 70703, 10, -4 },
{ 78393, 10, -4 },
{ 73021, 10, -4 },
{ 88298, 10, -4 },
{ 90523, 10, -4 },
{ 82998, 10, -4 },
{ 108543, 10, -4 },
{ 110768, 10, -4 },
{ 104533, 10, -4 },
{ 120673, 10, -4 },
{ 116068, 10, -4 },
{ 128363, 10, -4 },
{ 126045, 10, -4 },
{ 42819, 10, -4 },
{ 30206, 10, -4 },
{ 22429, 10, -4 },
{ 28882, 10, -4 },
{ 3666, 10, -3 },
{ 16656, 10, -4 },
{ 14278, 10, -4 },
{ 15994, 10, -4 },
{ 21393, 10, -4 },
{ 47108, 10, -4 },
{ 3933, 10, -3 },
{ 54826, 10, -4 },
{ 49428, 10, -4 },
{ 54164, 10, -4 },
{ 56543, 10, -4 },
{ 55158, 10, -4 },
{ 39264, 10, -4 },
{ 38902, 10, -4 },
{ 47663, 10, -4 },
{ 77084, 10, -4 },
{ 68492, 10, -4 },
{ 84447, 10, -4 },
{ 91843, 10, -4 },
{ 121983, 10, -4 },
{ 114619, 10, -4 },
{ 134281, 10, -4 },
{ 130574, 10, -4 }
},
y {
{ -2175, 10, -4 },
{ 20853, 10, -4 },
{ 28741, 10, -4 },
{ -9225, 10, -4 },
{ 4322, 10, -4 },
{ 19731, 10, -4 },
{ 533, 10, -4 },
{ 3517, 10, -4 },
{ -15998, 10, -4 },
{ -3256, 10, -4 },
{ -13014, 10, -4 },
{ 7306, 10, -4 },
{ -1221, 10, -3 },
{ -21967, 10, -4 },
{ -28741, 10, -4 },
{ 11095, 10, -4 },
{ 8111, 10, -4 },
{ 15136, 10, -4 },
{ -2045, 10, -4 },
{ 11913, 10, -4 },
{ 2164, 10, -4 },
{ -5038, 10, -4 },
{ 2163, 10, -4 },
{ 11913, 10, -4 },
{ 19731, 10, -4 },
{ 15136, 10, -4 },
{ -5038, 10, -4 },
{ 811, 10, -3 },
{ -2045, 10, -4 },
{ -1318, 10, -4 },
{ 9023, 10, -4 },
{ 728, 10, -3 },
{ -21505, 10, -4 },
{ -19761, 10, -4 },
{ 1965, 10, -4 },
{ -5642, 10, -4 },
{ -13299, 10, -4 },
{ -19163, 10, -4 },
{ 12812, 10, -4 },
{ 11069, 10, -4 },
{ -11924, 10, -4 },
{ -6061, 10, -4 },
{ -27189, 10, -4 },
{ -19581, 10, -4 },
{ -1728, 10, -4 },
{ -2418, 10, -3 },
{ -3294, 10, -3 },
{ -33302, 10, -4 },
{ 21196, 10, -4 },
{ -6279, 10, -4 },
{ -11066, 10, -4 },
{ 25317, 10, -4 },
{ 21196, 10, -4 },
{ -11067, 10, -4 },
{ 996, 10, -3 },
{ -628, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
17,
17,
18,
19,
20,
21,
23,
23,
24,
26,
27,
28
},
aid2 {
12,
18,
19,
20,
22,
21,
22,
24,
27,
26,
28,
29,
29
}
}
}
}
}
},
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 { 587, 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 5
},
{
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 '00000371E07B30004000000000000000000000000000000000003C60
80000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A
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-[(1-propyl-2-piperidyl)methyl]-5H-benzo[b][1,4]ben
zothiazepine-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-[(1-propyl-2-piperidinyl)methyl]-5H-benzo[b][1,4]b
enzothiazepine-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-[(1-propylpiperidin-2-yl)methyl]-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-[(1-propylpiperidin-2-yl)methyl]-5H-benzo[b][1,4]b
enzothiazepine-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-[(1-propylpiperidin-2-yl)methyl]-5H-benz
o[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-[(1-propyl-2-piperidyl)methyl]-5H-benzo[b][1,4]be
nzothiazepine-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/C23H27N3O2S/c1-2-12-26-13-6-5-7-17(26)15-24-22(27
)16-10-11-21-19(14-16)25-23(28)18-8-3-4-9-20(18)29-21/h3-4,8-11,14,17H,2,5-7,1
2-13,15H2,1H3,(H,24,27)(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BGQVGPXEZYOKCF-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.18239829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1CCCCC1CNC(=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 "CCCN1CCCCC1CNC(=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 "409.18239829"
}
},
count {
heavy-atom 29,
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 1,
tautomers -1
}
}
}