PC-Compounds ::= {
{
id {
id cid 76382333
},
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,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
19,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
16,
20,
12,
21,
7,
10,
33,
11,
12,
36,
15,
21,
40,
8,
11,
26,
9,
27,
28,
10,
29,
30,
31,
32,
34,
35,
13,
14,
17,
15,
37,
16,
18,
18,
38,
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,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 11,
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 {
{ 9734, 10, -3 },
{ 56778, 10, -4 },
{ 106679, 10, -4 },
{ 35863, 10, -4 },
{ 51608, 10, -4 },
{ 9234, 10, -3 },
{ 34708, 10, -4 },
{ 24904, 10, -4 },
{ 2, 10, 0 },
{ 26773, 10, -4 },
{ 42064, 10, -4 },
{ 58965, 10, -4 },
{ 6851, 10, -3 },
{ 762, 10, -2 },
{ 86105, 10, -4 },
{ 8833, 10, -3 },
{ 70827, 10, -4 },
{ 80804, 10, -4 },
{ 108574, 10, -4 },
{ 106349, 10, -4 },
{ 10234, 10, -3 },
{ 11848, 10, -3 },
{ 113875, 10, -4 },
{ 12617, 10, -3 },
{ 123852, 10, -4 },
{ 4052, 10, -3 },
{ 26754, 10, -4 },
{ 19212, 10, -4 },
{ 14944, 10, -4 },
{ 15903, 10, -4 },
{ 21798, 10, -4 },
{ 29933, 10, -4 },
{ 41267, 10, -4 },
{ 44914, 10, -4 },
{ 37136, 10, -4 },
{ 52965, 10, -4 },
{ 7489, 10, -3 },
{ 66299, 10, -4 },
{ 82254, 10, -4 },
{ 8965, 10, -3 },
{ 119789, 10, -4 },
{ 112425, 10, -4 },
{ 132087, 10, -4 },
{ 12838, 10, -3 }
},
y {
{ -9761, 10, -4 },
{ 13267, 10, -4 },
{ 21155, 10, -4 },
{ -16986, 10, -4 },
{ -3264, 10, -4 },
{ 12145, 10, -4 },
{ -7053, 10, -4 },
{ -5083, 10, -4 },
{ -13798, 10, -4 },
{ -21155, 10, -4 },
{ -28, 10, -3 },
{ 3509, 10, -4 },
{ 525, 10, -4 },
{ 755, 10, -3 },
{ 4327, 10, -4 },
{ -5422, 10, -4 },
{ -9631, 10, -4 },
{ -12624, 10, -4 },
{ 4327, 10, -4 },
{ -5423, 10, -4 },
{ 12145, 10, -4 },
{ 755, 10, -3 },
{ -12624, 10, -4 },
{ 524, 10, -4 },
{ -9631, 10, -4 },
{ -9211, 10, -4 },
{ 835, 10, -4 },
{ -2624, 10, -4 },
{ -1021, 10, -3 },
{ -18451, 10, -4 },
{ -24854, 10, -4 },
{ -26489, 10, -4 },
{ -20026, 10, -4 },
{ 5226, 10, -4 },
{ 3483, 10, -4 },
{ -9314, 10, -4 },
{ 13611, 10, -4 },
{ -13865, 10, -4 },
{ -18652, 10, -4 },
{ 17731, 10, -4 },
{ 1361, 10, -3 },
{ -18652, 10, -4 },
{ 2374, 10, -4 },
{ -13866, 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 {
11,
14,
17,
15,
16,
18,
18,
20,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 515, 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 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 3
},
{
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
00000580000000014000001E04100000000C28C1D80430C182C00008880225525000820000250A
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 "6-oxo-N-(pyrrolidin-2-ylmethyl)-5H-benzo[b][1,4]benzothiaz
epine-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-(2-pyrrolidinylmethyl)-5H-benzo[b][1,4]benzothiaze
pine-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-(pyrrolidin-2-ylmethyl)-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-(pyrrolidin-2-ylmethyl)-5H-benzo[b][1,4]benzothiaz
epine-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-(pyrrolidin-2-ylmethyl)-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-(pyrrolidin-2-ylmethyl)-5H-benzo[b][1,4]benzothia
zepine-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/c23-18(21-11-13-4-3-9-20-13)12-7-8-17
-15(10-12)22-19(24)14-5-1-2-6-16(14)25-17/h1-2,5-8,10,13,20H,3-4,9,11H2,(H,21,
23)(H,22,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JTEDGNAPYGDZRS-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 { 23, 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 "C1CC(NC1)CNC(=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 "C1CC(NC1)CNC(=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 { 955, 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
}
}
}