PC-Compounds ::= {
{
id {
id cid 20885147
},
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
},
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,
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
}
},
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,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
24,
25,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
22,
25,
17,
26,
7,
8,
12,
16,
17,
51,
21,
26,
55,
9,
13,
31,
10,
14,
32,
11,
33,
34,
11,
35,
36,
37,
38,
15,
39,
40,
41,
42,
43,
44,
45,
46,
16,
47,
48,
49,
50,
18,
19,
20,
21,
52,
23,
53,
22,
23,
54,
25,
26,
27,
28,
29,
56,
30,
57,
30,
58,
59
},
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 14,
below 32,
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
},
conformers {
{
x {
{ 116434, 10, -4 },
{ 75872, 10, -4 },
{ 125773, 10, -4 },
{ 36901, 10, -4 },
{ 70703, 10, -4 },
{ 111434, 10, -4 },
{ 27357, 10, -4 },
{ 39088, 10, -4 },
{ 2, 10, 0 },
{ 31732, 10, -4 },
{ 22188, 10, -4 },
{ 44258, 10, -4 },
{ 25169, 10, -4 },
{ 48633, 10, -4 },
{ 53802, 10, -4 },
{ 61159, 10, -4 },
{ 7806, 10, -3 },
{ 87604, 10, -4 },
{ 95294, 10, -4 },
{ 89922, 10, -4 },
{ 105199, 10, -4 },
{ 107424, 10, -4 },
{ 99899, 10, -4 },
{ 127669, 10, -4 },
{ 125444, 10, -4 },
{ 121434, 10, -4 },
{ 137574, 10, -4 },
{ 132969, 10, -4 },
{ 145264, 10, -4 },
{ 142946, 10, -4 },
{ 31918, 10, -4 },
{ 4365, 10, -3 },
{ 16656, 10, -4 },
{ 14278, 10, -4 },
{ 28882, 10, -4 },
{ 3666, 10, -3 },
{ 15994, 10, -4 },
{ 21393, 10, -4 },
{ 47108, 10, -4 },
{ 3933, 10, -3 },
{ 31219, 10, -4 },
{ 23813, 10, -4 },
{ 19119, 10, -4 },
{ 46782, 10, -4 },
{ 5455, 10, -3 },
{ 50483, 10, -4 },
{ 50952, 10, -4 },
{ 5873, 10, -3 },
{ 64008, 10, -4 },
{ 56231, 10, -4 },
{ 72059, 10, -4 },
{ 93985, 10, -4 },
{ 85393, 10, -4 },
{ 101348, 10, -4 },
{ 108744, 10, -4 },
{ 138884, 10, -4 },
{ 13152, 10, -3 },
{ 151182, 10, -4 },
{ 147475, 10, -4 }
},
y {
{ -6652, 10, -4 },
{ 16376, 10, -4 },
{ 24264, 10, -4 },
{ -7733, 10, -4 },
{ -155, 10, -4 },
{ 15254, 10, -4 },
{ -4748, 10, -4 },
{ -17491, 10, -4 },
{ -11522, 10, -4 },
{ -24264, 10, -4 },
{ -2128, 10, -3 },
{ -96, 10, -3 },
{ 5009, 10, -4 },
{ -20475, 10, -4 },
{ -3944, 10, -4 },
{ 2829, 10, -4 },
{ 6618, 10, -4 },
{ 3634, 10, -4 },
{ 1066, 10, -3 },
{ -6521, 10, -4 },
{ 7436, 10, -4 },
{ -2313, 10, -4 },
{ -9515, 10, -4 },
{ 7436, 10, -4 },
{ -2313, 10, -4 },
{ 15254, 10, -4 },
{ 10659, 10, -4 },
{ -9515, 10, -4 },
{ 3633, 10, -4 },
{ -6522, 10, -4 },
{ -549, 10, -4 },
{ -13291, 10, -4 },
{ -6301, 10, -4 },
{ -13908, 10, -4 },
{ -2977, 10, -3 },
{ -28027, 10, -4 },
{ -21565, 10, -4 },
{ -27428, 10, -4 },
{ 4547, 10, -4 },
{ 2803, 10, -4 },
{ 6366, 10, -4 },
{ 11059, 10, -4 },
{ 3653, 10, -4 },
{ -26393, 10, -4 },
{ -22325, 10, -4 },
{ -14558, 10, -4 },
{ -945, 10, -3 },
{ -7707, 10, -4 },
{ 8336, 10, -4 },
{ 6592, 10, -4 },
{ -6205, 10, -4 },
{ 1672, 10, -3 },
{ -10756, 10, -4 },
{ -15543, 10, -4 },
{ 2084, 10, -3 },
{ 16719, 10, -4 },
{ -15543, 10, -4 },
{ 5484, 10, -4 },
{ -10756, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
18,
18,
19,
20,
21,
22,
24,
24,
25,
27,
28,
29
},
aid2 {
13,
14,
19,
20,
21,
23,
22,
23,
25,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 605, 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 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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000000000000003C60
80000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000
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-[3-(2,6-dimethyl-1-piperidyl)propyl]-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 "2021.10.14"
},
value sval "N-[3-(2,6-dimethyl-1-piperidinyl)propyl]-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 "2021.10.14"
},
value sval "N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-6-oxo-5
H-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 "2021.10.14"
},
value sval "N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-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 "2021.10.14"
},
value sval "N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-6-oxidanylidene-5
H-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-[3-(2,6-dimethylpiperidino)propyl]-6-keto-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/C24H29N3O2S/c1-16-7-5-8-17(2)27(16)14-6-13-25-23(
28)18-11-12-22-20(15-18)26-24(29)19-9-3-4-10-21(19)30-22/h3-4,9-12,15-17H,5-8,
13-14H2,1-2H3,(H,25,28)(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FFCZIEWQNHGNQP-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 { 43, 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 "423.19804835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H29N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "423.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCC(N1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCC(N1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C"
},
{
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 { 867, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "423.19804835"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}