PC-Compounds ::= {
{
id {
id cid 20885168
},
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
},
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,
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,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
21,
21,
21,
22,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
18,
22,
14,
23,
7,
8,
11,
13,
14,
42,
16,
23,
46,
9,
28,
29,
10,
30,
31,
10,
32,
33,
34,
35,
12,
36,
37,
13,
38,
39,
40,
41,
15,
17,
19,
17,
18,
43,
20,
20,
44,
45,
22,
23,
24,
25,
26,
47,
27,
48,
27,
49,
50
},
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 11424, 10, -3 },
{ 73679, 10, -4 },
{ 12358, 10, -3 },
{ 34708, 10, -4 },
{ 6851, 10, -3 },
{ 109241, 10, -4 },
{ 24904, 10, -4 },
{ 35863, 10, -4 },
{ 2, 10, 0 },
{ 26773, 10, -4 },
{ 42064, 10, -4 },
{ 51608, 10, -4 },
{ 58965, 10, -4 },
{ 75866, 10, -4 },
{ 8541, 10, -3 },
{ 103006, 10, -4 },
{ 93101, 10, -4 },
{ 105231, 10, -4 },
{ 87728, 10, -4 },
{ 97705, 10, -4 },
{ 125475, 10, -4 },
{ 12325, 10, -3 },
{ 119241, 10, -4 },
{ 135381, 10, -4 },
{ 130776, 10, -4 },
{ 143071, 10, -4 },
{ 140753, 10, -4 },
{ 26754, 10, -4 },
{ 19212, 10, -4 },
{ 37844, 10, -4 },
{ 41913, 10, -4 },
{ 14944, 10, -4 },
{ 15903, 10, -4 },
{ 21798, 10, -4 },
{ 29933, 10, -4 },
{ 44914, 10, -4 },
{ 37136, 10, -4 },
{ 48759, 10, -4 },
{ 56536, 10, -4 },
{ 61815, 10, -4 },
{ 54037, 10, -4 },
{ 69866, 10, -4 },
{ 91791, 10, -4 },
{ 832, 10, -2 },
{ 99155, 10, -4 },
{ 106551, 10, -4 },
{ 13669, 10, -3 },
{ 129326, 10, -4 },
{ 148988, 10, -4 },
{ 145281, 10, -4 }
},
y {
{ -7867, 10, -4 },
{ 15161, 10, -4 },
{ 23049, 10, -4 },
{ -8948, 10, -4 },
{ -137, 10, -3 },
{ 1404, 10, -3 },
{ -6977, 10, -4 },
{ -18881, 10, -4 },
{ -15692, 10, -4 },
{ -23049, 10, -4 },
{ -2174, 10, -4 },
{ -5159, 10, -4 },
{ 1615, 10, -4 },
{ 5404, 10, -4 },
{ 2419, 10, -4 },
{ 6221, 10, -4 },
{ 9445, 10, -4 },
{ -3528, 10, -4 },
{ -7736, 10, -4 },
{ -1073, 10, -3 },
{ 6221, 10, -4 },
{ -3528, 10, -4 },
{ 1404, 10, -3 },
{ 9444, 10, -4 },
{ -1073, 10, -3 },
{ 2419, 10, -4 },
{ -7736, 10, -4 },
{ -106, 10, -3 },
{ -4519, 10, -4 },
{ -24756, 10, -4 },
{ -17524, 10, -4 },
{ -12104, 10, -4 },
{ -20346, 10, -4 },
{ -26749, 10, -4 },
{ -28384, 10, -4 },
{ 3332, 10, -4 },
{ 1588, 10, -4 },
{ -10665, 10, -4 },
{ -8921, 10, -4 },
{ 7121, 10, -4 },
{ 5377, 10, -4 },
{ -742, 10, -3 },
{ 15505, 10, -4 },
{ -11971, 10, -4 },
{ -16758, 10, -4 },
{ 19626, 10, -4 },
{ 15505, 10, -4 },
{ -16758, 10, -4 },
{ 4269, 10, -4 },
{ -11971, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
18,
19,
21,
21,
22,
24,
25,
26
},
aid2 {
17,
19,
17,
18,
20,
20,
22,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 538, 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 '00000371E07B30004000000000000000000000000001600000003060
00000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A
1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000
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-(3-pyrrolidin-1-ylpropyl)-5H-benzo[b][1,4]benzothi
azepine-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-[3-(1-pyrrolidinyl)propyl]-5H-benzo[b][1,4]benzoth
iazepine-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-(3-pyrrolidin-1-ylpropyl)-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-(3-pyrrolidin-1-ylpropyl)-5H-benzo[b][1,4]benzothi
azepine-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-(3-pyrrolidin-1-ylpropyl)-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-keto-N-(3-pyrrolidinopropyl)-5H-benzo[b][1,4]benzothiaze
pine-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/C21H23N3O2S/c25-20(22-10-5-13-24-11-3-4-12-24)15-
8-9-19-17(14-15)23-21(26)16-6-1-2-7-18(16)27-19/h1-2,6-9,14H,3-5,10-13H2,(H,22
,25)(H,23,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CIHKJZSZIIFXQU-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 { 31, 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 "381.15109816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C1)CCCNC(=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 "C1CCN(C1)CCCNC(=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 "381.15109816"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}