PC-Compounds ::= {
{
id {
id cid 4167865
},
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
},
element {
s,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
16,
17,
17,
18,
19,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
15,
20,
13,
21,
9,
13,
36,
14,
21,
43,
7,
8,
26,
27,
9,
28,
29,
10,
30,
31,
32,
33,
11,
34,
35,
37,
38,
39,
13,
16,
17,
15,
16,
18,
40,
18,
41,
42,
20,
21,
22,
23,
24,
44,
25,
45,
25,
46,
47
},
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,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 116434, 10, -4 },
{ 75872, 10, -4 },
{ 125773, 10, -4 },
{ 70703, 10, -4 },
{ 111434, 10, -4 },
{ 44258, 10, -4 },
{ 53802, 10, -4 },
{ 36901, 10, -4 },
{ 61159, 10, -4 },
{ 27357, 10, -4 },
{ 2, 10, 0 },
{ 87604, 10, -4 },
{ 7806, 10, -3 },
{ 105199, 10, -4 },
{ 107424, 10, -4 },
{ 95294, 10, -4 },
{ 89922, 10, -4 },
{ 99899, 10, -4 },
{ 127669, 10, -4 },
{ 125444, 10, -4 },
{ 121434, 10, -4 },
{ 137574, 10, -4 },
{ 132969, 10, -4 },
{ 145264, 10, -4 },
{ 142946, 10, -4 },
{ 47108, 10, -4 },
{ 3933, 10, -3 },
{ 50952, 10, -4 },
{ 5873, 10, -3 },
{ 34051, 10, -4 },
{ 41829, 10, -4 },
{ 64008, 10, -4 },
{ 56231, 10, -4 },
{ 30206, 10, -4 },
{ 22429, 10, -4 },
{ 72059, 10, -4 },
{ 158, 10, -2 },
{ 15439, 10, -4 },
{ 242, 10, -2 },
{ 93985, 10, -4 },
{ 85393, 10, -4 },
{ 101348, 10, -4 },
{ 108744, 10, -4 },
{ 138884, 10, -4 },
{ 13152, 10, -3 },
{ 151182, 10, -4 },
{ 147475, 10, -4 }
},
y {
{ -13023, 10, -4 },
{ 10005, 10, -4 },
{ 17893, 10, -4 },
{ -6526, 10, -4 },
{ 8883, 10, -4 },
{ -7331, 10, -4 },
{ -10315, 10, -4 },
{ -14104, 10, -4 },
{ -3542, 10, -4 },
{ -1112, 10, -3 },
{ -17893, 10, -4 },
{ -2737, 10, -4 },
{ 247, 10, -4 },
{ 1065, 10, -4 },
{ -8684, 10, -4 },
{ 4289, 10, -4 },
{ -12892, 10, -4 },
{ -15886, 10, -4 },
{ 1065, 10, -4 },
{ -8684, 10, -4 },
{ 8883, 10, -4 },
{ 4288, 10, -4 },
{ -15886, 10, -4 },
{ -2738, 10, -4 },
{ -12893, 10, -4 },
{ -1824, 10, -4 },
{ -3568, 10, -4 },
{ -15821, 10, -4 },
{ -14078, 10, -4 },
{ -1961, 10, -3 },
{ -17867, 10, -4 },
{ 1965, 10, -4 },
{ 221, 10, -4 },
{ -5613, 10, -4 },
{ -7357, 10, -4 },
{ -12576, 10, -4 },
{ -13332, 10, -4 },
{ -22092, 10, -4 },
{ -22454, 10, -4 },
{ 10349, 10, -4 },
{ -17127, 10, -4 },
{ -21914, 10, -4 },
{ 14469, 10, -4 },
{ 10348, 10, -4 },
{ -21914, 10, -4 },
{ -887, 10, -4 },
{ -17127, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
14,
15,
17,
19,
19,
20,
22,
23,
24
},
aid2 {
16,
17,
15,
16,
18,
18,
20,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 471, 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 6
},
{
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-hexyl-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-hexyl-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-hexyl-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-hexyl-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-hexyl-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-hexyl-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/C20H22N2O2S/c1-2-3-4-7-12-21-19(23)14-10-11-18-16
(13-14)22-20(24)15-8-5-6-9-17(15)25-18/h5-6,8-11,13H,2-4,7,12H2,1H3,(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 "VJCBNJQUHYHDNM-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 { 45, 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 "354.14019912"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCNC(=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 "CCCCCCNC(=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 "354.14019912"
}
},
count {
heavy-atom 25,
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
}
}
}