PC-Compounds ::= {
{
id {
id cid 56639557
},
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
},
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,
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,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
22,
23,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
20,
23,
15,
24,
7,
10,
13,
12,
15,
42,
19,
24,
49,
8,
12,
29,
9,
30,
31,
11,
32,
33,
11,
34,
35,
36,
37,
38,
39,
14,
40,
41,
43,
44,
45,
16,
17,
18,
19,
46,
21,
47,
20,
21,
48,
23,
24,
25,
26,
27,
50,
28,
51,
28,
52,
53
},
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,
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 8,
bottom 12,
below 29,
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
},
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 },
{ 2, 10, 0 },
{ 31732, 10, -4 },
{ 22188, 10, -4 },
{ 44258, 10, -4 },
{ 48633, 10, -4 },
{ 5082, 10, -3 },
{ 61159, 10, -4 },
{ 70703, 10, -4 },
{ 78393, 10, -4 },
{ 73021, 10, -4 },
{ 88298, 10, -4 },
{ 90523, 10, -4 },
{ 82998, 10, -4 },
{ 110768, 10, -4 },
{ 108543, 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 },
{ 16656, 10, -4 },
{ 14278, 10, -4 },
{ 28882, 10, -4 },
{ 3666, 10, -3 },
{ 15994, 10, -4 },
{ 21393, 10, -4 },
{ 47108, 10, -4 },
{ 3933, 10, -3 },
{ 54826, 10, -4 },
{ 49428, 10, -4 },
{ 55158, 10, -4 },
{ 4477, 10, -3 },
{ 52177, 10, -4 },
{ 5687, 10, -3 },
{ 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 {
{ -5562, 10, -4 },
{ 17466, 10, -4 },
{ 25354, 10, -4 },
{ -12612, 10, -4 },
{ 935, 10, -4 },
{ 16344, 10, -4 },
{ -2854, 10, -4 },
{ 13, 10, -3 },
{ -6643, 10, -4 },
{ -19385, 10, -4 },
{ -16401, 10, -4 },
{ 3919, 10, -4 },
{ -15596, 10, -4 },
{ -25354, 10, -4 },
{ 7708, 10, -4 },
{ 4724, 10, -4 },
{ 1175, 10, -3 },
{ -5431, 10, -4 },
{ 8526, 10, -4 },
{ -1223, 10, -4 },
{ -8425, 10, -4 },
{ 8526, 10, -4 },
{ -1223, 10, -4 },
{ 16344, 10, -4 },
{ 11749, 10, -4 },
{ -8425, 10, -4 },
{ 4723, 10, -4 },
{ -5432, 10, -4 },
{ -4704, 10, -4 },
{ 5637, 10, -4 },
{ 3893, 10, -4 },
{ -1422, 10, -4 },
{ -9029, 10, -4 },
{ -24891, 10, -4 },
{ -23148, 10, -4 },
{ -16686, 10, -4 },
{ -2255, 10, -3 },
{ 9426, 10, -4 },
{ 7682, 10, -4 },
{ -15311, 10, -4 },
{ -9447, 10, -4 },
{ -5115, 10, -4 },
{ -2671, 10, -3 },
{ -31404, 10, -4 },
{ -23998, 10, -4 },
{ 1781, 10, -3 },
{ -9666, 10, -4 },
{ -14453, 10, -4 },
{ 2193, 10, -3 },
{ 17809, 10, -4 },
{ -14453, 10, -4 },
{ 6574, 10, -4 },
{ -9666, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
16,
16,
17,
18,
19,
20,
22,
22,
23,
25,
26,
27
},
aid2 {
12,
17,
18,
19,
21,
20,
21,
23,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 572, 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 '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 "N-[(1-ethyl-2-piperidyl)methyl]-6-oxo-5H-benzo[b][1,4]benz
othiazepine-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 "N-[(1-ethyl-2-piperidinyl)methyl]-6-oxo-5H-benzo[b][1,4]be
nzothiazepine-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 "N-[(1-ethylpiperidin-2-yl)methyl]-6-oxo-5H-b
enzo[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 "N-[(1-ethylpiperidin-2-yl)methyl]-6-oxo-5H-benzo[b][1,4]be
nzothiazepine-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-ethylpiperidin-2-yl)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 "N-[(1-ethyl-2-piperidyl)methyl]-6-keto-5H-benzo[b][1,4]ben
zothiazepine-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/C22H25N3O2S/c1-2-25-12-6-5-7-16(25)14-23-21(26)15
-10-11-20-18(13-15)24-22(27)17-8-3-4-9-19(17)28-20/h3-4,8-11,13,16H,2,5-7,12,1
4H2,1H3,(H,23,26)(H,24,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PSLYDXSMARQLOV-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 { 35, 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 "395.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCCCC1CNC(=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 "CCN1CCCCC1CNC(=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 "395.16674822"
}
},
count {
heavy-atom 28,
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
}
}
}