PC-Compounds ::= {
{
id {
id cid 4301634
},
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,
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,
h
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
17,
21,
12,
6,
7,
10,
29,
11,
12,
42,
15,
20,
46,
8,
30,
31,
9,
32,
33,
9,
34,
35,
36,
37,
11,
38,
39,
40,
41,
13,
14,
16,
15,
43,
17,
18,
44,
18,
45,
20,
21,
22,
25,
24,
23,
47,
26,
27,
26,
48,
28,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 5,
lbottom 19,
right 25,
rtop 28,
rbottom 49,
parity any,
type planar
}
},
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 {
{ 105371, 10, -4 },
{ 64809, 10, -4 },
{ 33195, 10, -4 },
{ 5964, 10, -3 },
{ 100371, 10, -4 },
{ 36179, 10, -4 },
{ 23196, 10, -4 },
{ 28024, 10, -4 },
{ 2, 10, 0 },
{ 42739, 10, -4 },
{ 50096, 10, -4 },
{ 66997, 10, -4 },
{ 76541, 10, -4 },
{ 84231, 10, -4 },
{ 94136, 10, -4 },
{ 78859, 10, -4 },
{ 96362, 10, -4 },
{ 88836, 10, -4 },
{ 116606, 10, -4 },
{ 110371, 10, -4 },
{ 114381, 10, -4 },
{ 126511, 10, -4 },
{ 134201, 10, -4 },
{ 121906, 10, -4 },
{ 11471, 10, -3 },
{ 131883, 10, -4 },
{ 143746, 10, -4 },
{ 109077, 10, -4 },
{ 33306, 10, -4 },
{ 41871, 10, -4 },
{ 3922, 10, -3 },
{ 17146, 10, -4 },
{ 23912, 10, -4 },
{ 32122, 10, -4 },
{ 23825, 10, -4 },
{ 16841, 10, -4 },
{ 14364, 10, -4 },
{ 39889, 10, -4 },
{ 47667, 10, -4 },
{ 52946, 10, -4 },
{ 45168, 10, -4 },
{ 60996, 10, -4 },
{ 82922, 10, -4 },
{ 7433, 10, -3 },
{ 90285, 10, -4 },
{ 97681, 10, -4 },
{ 127821, 10, -4 },
{ 120457, 10, -4 },
{ 120893, 10, -4 },
{ 136412, 10, -4 },
{ 145596, 10, -4 },
{ 149663, 10, -4 },
{ 141895, 10, -4 },
{ 1142, 10, -2 },
{ 105585, 10, -4 },
{ 103954, 10, -4 }
},
y {
{ -17436, 10, -4 },
{ 5592, 10, -4 },
{ -11743, 10, -4 },
{ -10939, 10, -4 },
{ 4471, 10, -4 },
{ -2199, 10, -4 },
{ -11854, 10, -4 },
{ 3589, 10, -4 },
{ -2379, 10, -4 },
{ -14728, 10, -4 },
{ -7954, 10, -4 },
{ -4165, 10, -4 },
{ -715, 10, -3 },
{ -124, 10, -4 },
{ -3348, 10, -4 },
{ -17305, 10, -4 },
{ -13097, 10, -4 },
{ -20299, 10, -4 },
{ -3348, 10, -4 },
{ 4471, 10, -4 },
{ -13097, 10, -4 },
{ -124, 10, -4 },
{ -715, 10, -3 },
{ -20299, 10, -4 },
{ 1348, 10, -3 },
{ -17306, 10, -4 },
{ -4166, 10, -4 },
{ 21743, 10, -4 },
{ -21743, 10, -4 },
{ -4658, 10, -4 },
{ 3204, 10, -4 },
{ -13211, 10, -4 },
{ -18013, 10, -4 },
{ 8242, 10, -4 },
{ 815, 10, -3 },
{ 2956, 10, -4 },
{ -4963, 10, -4 },
{ -20234, 10, -4 },
{ -1849, 10, -3 },
{ -2448, 10, -4 },
{ -4192, 10, -4 },
{ -16989, 10, -4 },
{ 5936, 10, -4 },
{ -2154, 10, -3 },
{ -26327, 10, -4 },
{ 10057, 10, -4 },
{ 5936, 10, -4 },
{ -26327, 10, -4 },
{ 13944, 10, -4 },
{ -2154, 10, -3 },
{ -10084, 10, -4 },
{ -2316, 10, -4 },
{ 1751, 10, -4 },
{ 25235, 10, -4 },
{ 26865, 10, -4 },
{ 1825, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
15,
16,
17,
19,
19,
20,
21,
22,
23,
24
},
aid2 {
14,
16,
15,
17,
18,
18,
21,
22,
25,
24,
23,
26,
26
}
}
}
}
}
},
charge 1,
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 { 574, 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 3
},
{
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 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 '00000371E07B20004000000000000000000000000001600000003060
00000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000401002000048000
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-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-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 "6-ethylidene-8-methyl-N-[2-(1-pyrrolidin-1-iumyl)ethyl]-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 "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-yleth
yl)-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-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-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 "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-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-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-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 "2021.05.07"
},
value sval "InChI=1S/C23H27N3OS/c1-3-19-18-14-16(2)6-8-21(18)28-22-9-7
-17(15-20(22)25-19)23(27)24-10-13-26-11-4-5-12-26/h3,6-9,14-15,25H,4-5,10-13H2
,1-2H3,(H,24,27)/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QPGLSSAFKKKAAS-UHFFFAOYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "394.19530870"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H28N3OS+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4"
},
{
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 { 709, 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 "394.19530870"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}