PC-Compounds ::= {
{
id {
id cid 43955016
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
2,
3,
15,
17,
22,
29,
20,
21,
9,
20,
42,
18,
19,
21,
10,
11,
30,
12,
31,
32,
13,
33,
34,
14,
35,
36,
14,
37,
38,
39,
40,
16,
22,
41,
21,
43,
44,
19,
23,
20,
45,
46,
24,
25,
26,
47,
27,
48,
28,
49,
27,
50,
51,
29,
52,
53
},
order {
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 16,
bottom 22,
below 41,
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
},
conformers {
{
x {
{ 49488, 10, -4 },
{ 55723, 10, -4 },
{ 47263, 10, -4 },
{ 23514, 10, -4 },
{ 34827, 10, -4 },
{ 33504, 10, -4 },
{ 46608, 10, -4 },
{ 49488, 10, -4 },
{ 39277, 10, -4 },
{ 29722, 10, -4 },
{ 41502, 10, -4 },
{ 22391, 10, -4 },
{ 34172, 10, -4 },
{ 24616, 10, -4 },
{ 39739, 10, -4 },
{ 354, 10, -2 },
{ 57306, 10, -4 },
{ 51713, 10, -4 },
{ 57306, 10, -4 },
{ 44382, 10, -4 },
{ 39739, 10, -4 },
{ 33504, 10, -4 },
{ 66246, 10, -4 },
{ 66246, 10, -4 },
{ 36164, 10, -4 },
{ 75306, 10, -4 },
{ 75306, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 37898, 10, -4 },
{ 3255, 10, -3 },
{ 24779, 10, -4 },
{ 44866, 10, -4 },
{ 47216, 10, -4 },
{ 19027, 10, -4 },
{ 16678, 10, -4 },
{ 31343, 10, -4 },
{ 39114, 10, -4 },
{ 18424, 10, -4 },
{ 23845, 10, -4 },
{ 41786, 10, -4 },
{ 52532, 10, -4 },
{ 30552, 10, -4 },
{ 30552, 10, -4 },
{ 55077, 10, -4 },
{ 57426, 10, -4 },
{ 66174, 10, -4 },
{ 66174, 10, -4 },
{ 41969, 10, -4 },
{ 80664, 10, -4 },
{ 80664, 10, -4 },
{ 2754, 10, -3 },
{ 14023, 10, -4 }
},
y {
{ 25691, 10, -4 },
{ 33509, 10, -4 },
{ 3544, 10, -3 },
{ 30835, 10, -4 },
{ -10383, 10, -4 },
{ -2372, 10, -4 },
{ -2308, 10, -3 },
{ 3221, 10, -4 },
{ -29881, 10, -4 },
{ -26934, 10, -4 },
{ -3963, 10, -3 },
{ -33735, 10, -4 },
{ -46432, 10, -4 },
{ -43485, 10, -4 },
{ 23465, 10, -4 },
{ 14456, 10, -4 },
{ 19456, 10, -4 },
{ -6529, 10, -4 },
{ 9456, 10, -4 },
{ -1333, 10, -3 },
{ 5446, 10, -4 },
{ 31284, 10, -4 },
{ 24802, 10, -4 },
{ 4109, 10, -4 },
{ 40923, 10, -4 },
{ 19664, 10, -4 },
{ 9248, 10, -4 },
{ 46432, 10, -4 },
{ 40197, 10, -4 },
{ -23837, 10, -4 },
{ -21416, 10, -4 },
{ -2319, 10, -3 },
{ -44839, 10, -4 },
{ -37222, 10, -4 },
{ -28527, 10, -4 },
{ -36144, 10, -4 },
{ -5195, 10, -3 },
{ -50176, 10, -4 },
{ -43794, 10, -4 },
{ -49637, 10, -4 },
{ 29317, 10, -4 },
{ -24907, 10, -4 },
{ 18321, 10, -4 },
{ 1059, 10, -3 },
{ -11737, 10, -4 },
{ -412, 10, -3 },
{ 31002, 10, -4 },
{ -2091, 10, -4 },
{ 43102, 10, -4 },
{ 22784, 10, -4 },
{ 6127, 10, -4 },
{ 52626, 10, -4 },
{ 41847, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
15,
17,
17,
19,
22,
23,
24,
25,
26,
28
},
aid2 {
22,
29,
22,
19,
23,
24,
25,
26,
27,
28,
27,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 713, 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 5
},
{
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 1
},
{
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 '00000371E07B38004000000000000000000000000001200000003060
0000058000000001C000001E0410000000082CE5D006B0C583C0044A8800AD52D070C20800252A
1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000000000000001000000000000
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-cyclohexyl-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihydro-1lamb
da6,5-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-cyclohexyl-2-[2-(2-furanyl)-1,1,4-trioxo-2,3-dihydro-1la
mbda6,5-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-cyclohexyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dih
ydro-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-cyclohexyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1l
ambda6,5-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-cyclohexyl-2-[2-(furan-2-yl)-1,1,4-tris(oxidanylidene)-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-cyclohexyl-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydro-1lam
bda6,5-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/C21H24N2O5S/c24-20(22-15-7-2-1-3-8-15)14-23-16-9-
4-5-11-18(16)29(26,27)19(13-21(23)25)17-10-6-12-28-17/h4-6,9-12,15,19H,1-3,7-8
,13-14H2,(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 "NSNGIKVVJWZGEE-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 { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.14059304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)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 "C1CCC(CC1)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 { 105, 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 "416.14059304"
}
},
count {
heavy-atom 29,
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
}
}
}