PC-Compounds ::= {
{
id {
id cid 4338109
},
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
},
element {
s,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
14,
14,
14,
15,
16,
16,
17,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
11,
15,
13,
18,
7,
13,
31,
9,
18,
34,
7,
8,
24,
25,
26,
27,
19,
28,
29,
11,
12,
12,
13,
16,
17,
30,
15,
18,
20,
21,
17,
32,
33,
35,
36,
37,
22,
38,
23,
39,
23,
40,
41
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
38,
39,
40,
41
},
conformers {
{
x {
{ 99533, 10, -4 },
{ 58971, 10, -4 },
{ 108872, 10, -4 },
{ 53802, 10, -4 },
{ 94533, 10, -4 },
{ 36901, 10, -4 },
{ 44258, 10, -4 },
{ 27357, 10, -4 },
{ 88298, 10, -4 },
{ 70703, 10, -4 },
{ 90523, 10, -4 },
{ 78393, 10, -4 },
{ 61159, 10, -4 },
{ 110768, 10, -4 },
{ 108543, 10, -4 },
{ 73021, 10, -4 },
{ 82998, 10, -4 },
{ 104533, 10, -4 },
{ 2, 10, 0 },
{ 120673, 10, -4 },
{ 116068, 10, -4 },
{ 128363, 10, -4 },
{ 126045, 10, -4 },
{ 34051, 10, -4 },
{ 41829, 10, -4 },
{ 47108, 10, -4 },
{ 3933, 10, -3 },
{ 30206, 10, -4 },
{ 22429, 10, -4 },
{ 77084, 10, -4 },
{ 55158, 10, -4 },
{ 68492, 10, -4 },
{ 84447, 10, -4 },
{ 91843, 10, -4 },
{ 158, 10, -2 },
{ 15439, 10, -4 },
{ 242, 10, -2 },
{ 121983, 10, -4 },
{ 114619, 10, -4 },
{ 134281, 10, -4 },
{ 130574, 10, -4 }
},
y {
{ -14026, 10, -4 },
{ 9002, 10, -4 },
{ 1689, 10, -3 },
{ -753, 10, -3 },
{ 788, 10, -3 },
{ -11318, 10, -4 },
{ -4545, 10, -4 },
{ -8334, 10, -4 },
{ 62, 10, -4 },
{ -3741, 10, -4 },
{ -9688, 10, -4 },
{ 3285, 10, -4 },
{ -756, 10, -4 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ -13896, 10, -4 },
{ -16889, 10, -4 },
{ 788, 10, -3 },
{ -15107, 10, -4 },
{ 3285, 10, -4 },
{ -1689, 10, -3 },
{ -3741, 10, -4 },
{ -13896, 10, -4 },
{ -16825, 10, -4 },
{ -15081, 10, -4 },
{ 961, 10, -4 },
{ -782, 10, -4 },
{ -2828, 10, -4 },
{ -4571, 10, -4 },
{ 9345, 10, -4 },
{ -13579, 10, -4 },
{ -1813, 10, -3 },
{ -22918, 10, -4 },
{ 13466, 10, -4 },
{ -10546, 10, -4 },
{ -19307, 10, -4 },
{ -19669, 10, -4 },
{ 9345, 10, -4 },
{ -22918, 10, -4 },
{ -1891, 10, -4 },
{ -18131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
14,
14,
15,
16,
20,
21,
22
},
aid2 {
11,
12,
12,
16,
17,
15,
20,
21,
17,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 443, 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 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 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 '00000371E07B30004000000000000000000000000000000000003060
00000580000000014000001E04100000000C08C1D80432C182C00008880225525000820000250A
1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000
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-butyl-6-oxo-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 "N-butyl-6-oxo-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 "N-butyl-6-oxo-5H-benzo[b][1,4]benzothiazepin
e-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-butyl-6-oxo-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 "N-butyl-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 "N-butyl-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H18N2O2S/c1-2-3-10-19-17(21)12-8-9-16-14(11-12
)20-18(22)13-6-4-5-7-15(13)23-16/h4-9,11H,2-3,10H2,1H3,(H,19,21)(H,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AGBBSPQFLWAIRY-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 { 34, 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 "326.10889899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2"
},
{
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 { 835, 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 "326.10889899"
}
},
count {
heavy-atom 23,
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
}
}
}