PC-Compounds ::= {
{
id {
id cid 43955014
},
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,
48,
49,
50,
51,
52,
53,
54
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
33
},
aid2 {
3,
4,
11,
13,
16,
25,
15,
23,
32,
14,
15,
17,
23,
26,
46,
29,
32,
51,
12,
16,
34,
15,
35,
36,
14,
18,
19,
20,
23,
37,
38,
21,
39,
22,
40,
24,
41,
22,
42,
43,
25,
44,
45,
27,
28,
30,
47,
31,
48,
30,
31,
49,
50,
33,
52,
53,
54
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 16,
below 34,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 58127, 10, -4 },
{ 32153, 10, -4 },
{ 64362, 10, -4 },
{ 55902, 10, -4 },
{ 42142, 10, -4 },
{ 43466, 10, -4 },
{ 37706, 10, -4 },
{ 58127, 10, -4 },
{ 55247, 10, -4 },
{ 25925, 10, -4 },
{ 48377, 10, -4 },
{ 44039, 10, -4 },
{ 65945, 10, -4 },
{ 65945, 10, -4 },
{ 48377, 10, -4 },
{ 42142, 10, -4 },
{ 60352, 10, -4 },
{ 74884, 10, -4 },
{ 74884, 10, -4 },
{ 44803, 10, -4 },
{ 83945, 10, -4 },
{ 83945, 10, -4 },
{ 53021, 10, -4 },
{ 36457, 10, -4 },
{ 28639, 10, -4 },
{ 47916, 10, -4 },
{ 3836, 10, -3 },
{ 50141, 10, -4 },
{ 33255, 10, -4 },
{ 3103, 10, -3 },
{ 42811, 10, -4 },
{ 2815, 10, -3 },
{ 20819, 10, -4 },
{ 50425, 10, -4 },
{ 39191, 10, -4 },
{ 39191, 10, -4 },
{ 63716, 10, -4 },
{ 66065, 10, -4 },
{ 74813, 10, -4 },
{ 74813, 10, -4 },
{ 50608, 10, -4 },
{ 89302, 10, -4 },
{ 89302, 10, -4 },
{ 36179, 10, -4 },
{ 22662, 10, -4 },
{ 61171, 10, -4 },
{ 36981, 10, -4 },
{ 56066, 10, -4 },
{ 25105, 10, -4 },
{ 4419, 10, -3 },
{ 2, 10, 0 },
{ 16602, 10, -4 },
{ 16274, 10, -4 },
{ 25036, 10, -4 }
},
y {
{ 35893, 10, -4 },
{ 41038, 10, -4 },
{ 43712, 10, -4 },
{ 45642, 10, -4 },
{ 783, 10, -3 },
{ -18, 10, -3 },
{ -52781, 10, -4 },
{ 13423, 10, -4 },
{ -12877, 10, -4 },
{ -40084, 10, -4 },
{ 33668, 10, -4 },
{ 24658, 10, -4 },
{ 29658, 10, -4 },
{ 19658, 10, -4 },
{ 15649, 10, -4 },
{ 41486, 10, -4 },
{ 3674, 10, -4 },
{ 35005, 10, -4 },
{ 14312, 10, -4 },
{ 51126, 10, -4 },
{ 29866, 10, -4 },
{ 1945, 10, -3 },
{ -3128, 10, -4 },
{ 56635, 10, -4 },
{ 504, 10, -2 },
{ -19679, 10, -4 },
{ -16731, 10, -4 },
{ -29428, 10, -4 },
{ -33282, 10, -4 },
{ -23533, 10, -4 },
{ -3623, 10, -3 },
{ -49833, 10, -4 },
{ -56635, 10, -4 },
{ 3952, 10, -3 },
{ 28524, 10, -4 },
{ 20793, 10, -4 },
{ -1534, 10, -4 },
{ 6082, 10, -4 },
{ 41204, 10, -4 },
{ 8112, 10, -4 },
{ 53304, 10, -4 },
{ 32987, 10, -4 },
{ 16329, 10, -4 },
{ 62829, 10, -4 },
{ 52049, 10, -4 },
{ -14704, 10, -4 },
{ -10687, 10, -4 },
{ -31255, 10, -4 },
{ -21705, 10, -4 },
{ -42274, 10, -4 },
{ -38256, 10, -4 },
{ -5209, 10, -3 },
{ -60852, 10, -4 },
{ -6118, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
13,
13,
14,
16,
18,
19,
20,
21,
24,
26,
26,
27,
28,
29,
29
},
aid2 {
16,
25,
16,
14,
18,
19,
20,
21,
22,
24,
22,
25,
27,
28,
30,
31,
30,
31
}
}
}
}
}
},
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 { 849, 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 6
},
{
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 5
},
{
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 '00000371E07B38004000000000000000000000000001200000003060
0000058000000001D000001E0410000000080CE5D006B2C583C0044A8800AD52D070C20800252A
1008881D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000008000000001000001000000
000200000000000000'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-(4-acetamidophenyl)-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihy
dro-1lambda6,5-benzothiazepin-5-yl]acetamide"
},
{
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-(4-acetamidophenyl)-2-[2-(2-furanyl)-1,1,4-trioxo-2,3-di
hydro-1lambda6,5-benzothiazepin-5-yl]acetamide"
},
{
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-(4-acetamidophenyl)-2-[2-(furan-2-yl)-1,1,4-triox
o-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide"
},
{
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-(4-acetamidophenyl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-d
ihydro-1lambda6,5-benzothiazepin-5-yl]acetamide"
},
{
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-(4-acetamidophenyl)-2-[2-(furan-2-yl)-1,1,4-tris(oxidany
lidene)-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]ethanamide"
},
{
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-(4-acetamidophenyl)-2-[2-(2-furyl)-1,1,4-triketo-2,3-dih
ydro-1lambda6,5-benzothiazepin-5-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H21N3O6S/c1-15(27)24-16-8-10-17(11-9-16)25-22(
28)14-26-18-5-2-3-7-20(18)33(30,31)21(13-23(26)29)19-6-4-12-32-19/h2-12,21H,13
-14H2,1H3,(H,24,27)(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XVSCYYCZIQMDDO-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 { 9, 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 "467.11510657"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H21N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32
)C4=CC=CO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32
)C4=CC=CO4"
},
{
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 { 134, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.11510657"
}
},
count {
heavy-atom 33,
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
}
}
}