PC-Compounds ::= {
{
id {
id cid 43955018
},
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
},
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,
c,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
3,
4,
9,
11,
14,
23,
13,
21,
12,
13,
15,
21,
24,
43,
10,
14,
31,
13,
32,
33,
12,
16,
17,
18,
21,
34,
35,
19,
36,
20,
37,
22,
38,
20,
39,
40,
23,
41,
42,
25,
44,
45,
26,
27,
28,
46,
29,
47,
30,
48,
30,
49,
50
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 14,
below 31,
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
},
conformers {
{
x {
{ 49488, 10, -4 },
{ 23514, 10, -4 },
{ 55723, 10, -4 },
{ 47263, 10, -4 },
{ 33504, 10, -4 },
{ 34827, 10, -4 },
{ 49488, 10, -4 },
{ 46608, 10, -4 },
{ 39739, 10, -4 },
{ 354, 10, -2 },
{ 57306, 10, -4 },
{ 57306, 10, -4 },
{ 39739, 10, -4 },
{ 33504, 10, -4 },
{ 51713, 10, -4 },
{ 66246, 10, -4 },
{ 66246, 10, -4 },
{ 36164, 10, -4 },
{ 75306, 10, -4 },
{ 75306, 10, -4 },
{ 44382, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 39277, 10, -4 },
{ 41502, 10, -4 },
{ 51058, 10, -4 },
{ 34172, 10, -4 },
{ 53283, 10, -4 },
{ 36397, 10, -4 },
{ 45953, 10, -4 },
{ 33578, 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 },
{ 52532, 10, -4 },
{ 35914, 10, -4 },
{ 33564, 10, -4 },
{ 55603, 10, -4 },
{ 28247, 10, -4 },
{ 59208, 10, -4 },
{ 31852, 10, -4 },
{ 47332, 10, -4 }
},
y {
{ 32039, 10, -4 },
{ 37183, 10, -4 },
{ 39857, 10, -4 },
{ 41788, 10, -4 },
{ 3976, 10, -4 },
{ -4034, 10, -4 },
{ 9569, 10, -4 },
{ -16731, 10, -4 },
{ 29814, 10, -4 },
{ 20804, 10, -4 },
{ 25804, 10, -4 },
{ 15804, 10, -4 },
{ 11794, 10, -4 },
{ 37632, 10, -4 },
{ -18, 10, -3 },
{ 31151, 10, -4 },
{ 10458, 10, -4 },
{ 47272, 10, -4 },
{ 26012, 10, -4 },
{ 15596, 10, -4 },
{ -6982, 10, -4 },
{ 52781, 10, -4 },
{ 46546, 10, -4 },
{ -23533, 10, -4 },
{ -33282, 10, -4 },
{ -3623, 10, -3 },
{ -40084, 10, -4 },
{ -45979, 10, -4 },
{ -49833, 10, -4 },
{ -52781, 10, -4 },
{ 2912, 10, -3 },
{ 2467, 10, -3 },
{ 16938, 10, -4 },
{ -5388, 10, -4 },
{ 2228, 10, -4 },
{ 3735, 10, -3 },
{ 4258, 10, -4 },
{ 4945, 10, -3 },
{ 29133, 10, -4 },
{ 12475, 10, -4 },
{ 58974, 10, -4 },
{ 48195, 10, -4 },
{ -18559, 10, -4 },
{ -18325, 10, -4 },
{ -25941, 10, -4 },
{ -32013, 10, -4 },
{ -38256, 10, -4 },
{ -47806, 10, -4 },
{ -5405, 10, -3 },
{ -58825, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
9,
11,
11,
12,
14,
16,
17,
18,
19,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
14,
23,
14,
12,
16,
17,
18,
19,
20,
22,
20,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 728, 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 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
0000058000000001D000001E04100000000C0CE5D806B0C583C0044A8802AD52D070C20800252A
1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208E00000000000001000000000000
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-benzyl-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihydro-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 "2-[2-(2-furanyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzo
thiazepin-5-yl]-N-(phenylmethyl)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-benzyl-2-[2-(furan-2-yl)-1,1,4-trioxo-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-benzyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1lambd
a6,5-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 "2-[2-(furan-2-yl)-1,1,4-tris(oxidanylidene)-2,3-dihydro-1l
ambda6,5-benzothiazepin-5-yl]-N-(phenylmethyl)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-benzyl-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydro-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/C22H20N2O5S/c25-21(23-14-16-7-2-1-3-8-16)15-24-17
-9-4-5-11-19(17)30(27,28)20(13-22(24)26)18-10-6-12-29-18/h1-12,20H,13-15H2,(H,
23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VMJCMOQMNJSWJA-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 { 17, 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 "424.10929292"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CC=C3)C4=CC=C
O4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CC=C3)C4=CC=C
O4"
},
{
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 "424.10929292"
}
},
count {
heavy-atom 30,
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
}
}
}