PC-Compounds ::= {
{
id {
id cid 56639567
},
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
},
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,
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,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
17,
20,
12,
21,
9,
10,
11,
7,
12,
33,
15,
21,
40,
8,
9,
26,
10,
27,
28,
29,
30,
31,
32,
34,
35,
36,
13,
14,
16,
15,
37,
17,
18,
38,
18,
39,
20,
21,
22,
23,
24,
41,
25,
42,
25,
43,
44
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 9,
below 26,
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
},
conformers {
{
x {
{ 10093, 10, -3 },
{ 60368, 10, -4 },
{ 110269, 10, -4 },
{ 29476, 10, -4 },
{ 55199, 10, -4 },
{ 9593, 10, -3 },
{ 45655, 10, -4 },
{ 4246, 10, -3 },
{ 37631, 10, -4 },
{ 3246, 10, -3 },
{ 2, 10, 0 },
{ 62556, 10, -4 },
{ 721, 10, -2 },
{ 7979, 10, -3 },
{ 89695, 10, -4 },
{ 74418, 10, -4 },
{ 91921, 10, -4 },
{ 84395, 10, -4 },
{ 112165, 10, -4 },
{ 10994, 10, -3 },
{ 10593, 10, -3 },
{ 12207, 10, -3 },
{ 117465, 10, -4 },
{ 12976, 10, -3 },
{ 127442, 10, -4 },
{ 4999, 10, -3 },
{ 48509, 10, -4 },
{ 41743, 10, -4 },
{ 33533, 10, -4 },
{ 4183, 10, -3 },
{ 3304, 10, -3 },
{ 26382, 10, -4 },
{ 56556, 10, -4 },
{ 18019, 10, -4 },
{ 14125, 10, -4 },
{ 21981, 10, -4 },
{ 78481, 10, -4 },
{ 69889, 10, -4 },
{ 85844, 10, -4 },
{ 9324, 10, -3 },
{ 12338, 10, -3 },
{ 116016, 10, -4 },
{ 135678, 10, -4 },
{ 131971, 10, -4 }
},
y {
{ -14026, 10, -4 },
{ 9002, 10, -4 },
{ 1689, 10, -3 },
{ -4725, 10, -4 },
{ -753, 10, -3 },
{ 788, 10, -3 },
{ -4545, 10, -4 },
{ 4931, 10, -4 },
{ -10512, 10, -4 },
{ 482, 10, -3 },
{ -792, 10, -3 },
{ -756, 10, -4 },
{ -3741, 10, -4 },
{ 3285, 10, -4 },
{ 62, 10, -4 },
{ -13896, 10, -4 },
{ -9688, 10, -4 },
{ -16889, 10, -4 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ 788, 10, -3 },
{ 3285, 10, -4 },
{ -1689, 10, -3 },
{ -3741, 10, -4 },
{ -13896, 10, -4 },
{ -113, 10, -4 },
{ 6287, 10, -4 },
{ 11089, 10, -4 },
{ -15166, 10, -4 },
{ -15074, 10, -4 },
{ 10992, 10, -4 },
{ 6041, 10, -4 },
{ -13579, 10, -4 },
{ -2045, 10, -4 },
{ -9901, 10, -4 },
{ -13795, 10, -4 },
{ 9345, 10, -4 },
{ -1813, 10, -3 },
{ -22918, 10, -4 },
{ 13466, 10, -4 },
{ 9345, 10, -4 },
{ -22918, 10, -4 },
{ -1891, 10, -4 },
{ -18131, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
13,
13,
14,
15,
16,
17,
19,
19,
20,
22,
23,
24
},
aid2 {
5,
14,
16,
15,
17,
18,
18,
20,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 529, 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 2
},
{
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
00000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000
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-methylpyrrolidin-3-yl)-6-oxo-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 "N-(1-methyl-3-pyrrolidinyl)-6-oxo-5H-benzo[b][1,4]benzothi
azepine-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-methylpyrrolidin-3-yl)-6-oxo-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 "N-(1-methylpyrrolidin-3-yl)-6-oxo-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 "N-(1-methylpyrrolidin-3-yl)-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 "6-keto-N-(1-methylpyrrolidin-3-yl)-5H-benzo[b][1,4]benzoth
iazepine-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/C19H19N3O2S/c1-22-9-8-13(11-22)20-18(23)12-6-7-17
-15(10-12)21-19(24)14-4-2-3-5-16(14)25-17/h2-7,10,13H,8-9,11H2,1H3,(H,20,23)(H
,21,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WIBIOSJJIYQUGH-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 { 24, 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 "353.11979803"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC(C1)NC(=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 "CN1CCC(C1)NC(=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 "353.11979803"
}
},
count {
heavy-atom 25,
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
}
}
}