PC-Compounds ::= {
{
id {
id cid 53481944
},
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
},
element {
s,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
8,
12,
15,
16,
7,
15,
24,
16,
17,
30,
20,
36,
37,
8,
10,
13,
10,
14,
16,
23,
12,
15,
18,
19,
14,
25,
26,
20,
27,
28,
21,
29,
22,
31,
32,
33,
22,
34,
35
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 96737, 10, -4 },
{ 106076, 10, -4 },
{ 56176, 10, -4 },
{ 91738, 10, -4 },
{ 51006, 10, -4 },
{ 24561, 10, -4 },
{ 85503, 10, -4 },
{ 87728, 10, -4 },
{ 67908, 10, -4 },
{ 75598, 10, -4 },
{ 107972, 10, -4 },
{ 105747, 10, -4 },
{ 80202, 10, -4 },
{ 70225, 10, -4 },
{ 101738, 10, -4 },
{ 58363, 10, -4 },
{ 41462, 10, -4 },
{ 117877, 10, -4 },
{ 113273, 10, -4 },
{ 34105, 10, -4 },
{ 125567, 10, -4 },
{ 12325, 10, -3 },
{ 74288, 10, -4 },
{ 89048, 10, -4 },
{ 81652, 10, -4 },
{ 65697, 10, -4 },
{ 44312, 10, -4 },
{ 36534, 10, -4 },
{ 119187, 10, -4 },
{ 52363, 10, -4 },
{ 111823, 10, -4 },
{ 31256, 10, -4 },
{ 39033, 10, -4 },
{ 131485, 10, -4 },
{ 127778, 10, -4 },
{ 2, 10, 0 },
{ 23205, 10, -4 }
},
y {
{ -14026, 10, -4 },
{ 1689, 10, -3 },
{ 9002, 10, -4 },
{ 788, 10, -3 },
{ -753, 10, -3 },
{ -8334, 10, -4 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ -3741, 10, -4 },
{ 3285, 10, -4 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ -16889, 10, -4 },
{ -13896, 10, -4 },
{ 788, 10, -3 },
{ -756, 10, -4 },
{ -4545, 10, -4 },
{ 3285, 10, -4 },
{ -1689, 10, -3 },
{ -11318, 10, -4 },
{ -3741, 10, -4 },
{ -13896, 10, -4 },
{ 9345, 10, -4 },
{ 13466, 10, -4 },
{ -22918, 10, -4 },
{ -1813, 10, -3 },
{ 961, 10, -4 },
{ -782, 10, -4 },
{ 9345, 10, -4 },
{ -13579, 10, -4 },
{ -22918, 10, -4 },
{ -16825, 10, -4 },
{ -15081, 10, -4 },
{ -1891, 10, -4 },
{ -18131, 10, -4 },
{ -12534, 10, -4 },
{ -2284, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
9,
11,
11,
12,
13,
18,
19,
21
},
aid2 {
8,
10,
13,
10,
14,
12,
18,
19,
14,
21,
22,
22
}
}
}
}
}
},
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 { 432, 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 '00000371C07B30004000000000000000000000000000000000003060
00000580000000014000001E04100000000C08C1D80430C182C00008880225525000820000250A
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-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-c
arboxamide"
},
{
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-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-c
arboxamide"
},
{
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-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzo
thiazepine-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-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-c
arboxamide"
},
{
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-(2-azanylethyl)-6-oxidanylidene-5H-benzo[b][1,4]benzothi
azepine-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-(2-aminoethyl)-6-keto-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/C16H15N3O2S/c17-7-8-18-15(20)10-5-6-14-12(9-10)19
-16(21)11-3-1-2-4-13(11)22-14/h1-6,9H,7-8,17H2,(H,18,20)(H,19,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NWVGMQWQVYAYJN-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 { 12, 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 "313.08849790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H15N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN"
},
{
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 { 11, 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 "313.08849790"
}
},
count {
heavy-atom 22,
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
}
}
}