PC-Compounds ::= {
{
id {
id cid 51409435
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
13,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
8,
12,
14,
23,
11,
17,
24,
27,
10,
11,
13,
17,
22,
38,
9,
14,
28,
11,
29,
30,
12,
15,
16,
17,
31,
32,
18,
19,
33,
20,
34,
21,
35,
20,
36,
37,
23,
39,
24,
40,
41,
42,
25,
26,
43,
27,
44,
45
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 14,
bottom 9,
below 28,
parity counterclockwise,
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
},
conformers {
{
x {
{ 49488, 10, -4 },
{ 23514, 10, -4 },
{ 33504, 10, -4 },
{ 34827, 10, -4 },
{ 50698, 10, -4 },
{ 49488, 10, -4 },
{ 46608, 10, -4 },
{ 39739, 10, -4 },
{ 354, 10, -2 },
{ 57306, 10, -4 },
{ 39739, 10, -4 },
{ 57306, 10, -4 },
{ 51713, 10, -4 },
{ 33504, 10, -4 },
{ 66246, 10, -4 },
{ 66246, 10, -4 },
{ 44382, 10, -4 },
{ 36164, 10, -4 },
{ 75306, 10, -4 },
{ 75306, 10, -4 },
{ 27818, 10, -4 },
{ 39277, 10, -4 },
{ 2, 10, 0 },
{ 41502, 10, -4 },
{ 34923, 10, -4 },
{ 40052, 10, -4 },
{ 49801, 10, -4 },
{ 42546, 10, -4 },
{ 30552, 10, -4 },
{ 30552, 10, -4 },
{ 57426, 10, -4 },
{ 55077, 10, -4 },
{ 66174, 10, -4 },
{ 66174, 10, -4 },
{ 41969, 10, -4 },
{ 80664, 10, -4 },
{ 80664, 10, -4 },
{ 52532, 10, -4 },
{ 2754, 10, -3 },
{ 33564, 10, -4 },
{ 35914, 10, -4 },
{ 14023, 10, -4 },
{ 28748, 10, -4 },
{ 37615, 10, -4 },
{ 5447, 10, -3 }
},
y {
{ -30347, 10, -4 },
{ -35492, 10, -4 },
{ -2284, 10, -4 },
{ 5726, 10, -4 },
{ 38904, 10, -4 },
{ -7877, 10, -4 },
{ 18423, 10, -4 },
{ -28122, 10, -4 },
{ -19112, 10, -4 },
{ -14112, 10, -4 },
{ -10103, 10, -4 },
{ -24112, 10, -4 },
{ 1872, 10, -4 },
{ -3594, 10, -3 },
{ -8766, 10, -4 },
{ -29459, 10, -4 },
{ 8674, 10, -4 },
{ -4558, 10, -3 },
{ -13904, 10, -4 },
{ -2432, 10, -3 },
{ -51089, 10, -4 },
{ 25224, 10, -4 },
{ -44854, 10, -4 },
{ 34974, 10, -4 },
{ 42504, 10, -4 },
{ 51089, 10, -4 },
{ 48864, 10, -4 },
{ -36145, 10, -4 },
{ -15247, 10, -4 },
{ -22978, 10, -4 },
{ -537, 10, -4 },
{ 708, 10, -3 },
{ -2566, 10, -4 },
{ -35659, 10, -4 },
{ -47759, 10, -4 },
{ -10784, 10, -4 },
{ -27441, 10, -4 },
{ 2025, 10, -3 },
{ -57283, 10, -4 },
{ 27633, 10, -4 },
{ 20016, 10, -4 },
{ -46504, 10, -4 },
{ 41949, 10, -4 },
{ 5679, 10, -3 },
{ 52943, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
8,
10,
10,
12,
14,
15,
16,
18,
19,
21,
24,
25,
26
},
aid2 {
14,
23,
24,
27,
28,
12,
15,
16,
18,
19,
20,
21,
20,
23,
25,
26,
27
}
}
}
}
}
},
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 { 546, 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 '00000371E07B38004000000000000000000000000001224000003000
0000058000000001F000001E0410000000080CE5D006B0C583C004488800AD52D000820800252A
1008889D8E6CC80E6632E4B5BB973928E4D611F8E987BFD9228000000000000001000000000000
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-(2-furylmethyl)-2-[(2R)-2-(2-furyl)-4-oxo-2,3-dihydro-1,
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-(2-furanylmethyl)-2-[(2R)-2-(2-furanyl)-4-oxo-2,3-dihydr
o-1,5-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-(furan-2-ylmethyl)-2-[(2R)-2-(furan-2-yl)-
4-oxo-2,3-dihydro-1,5-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-(furan-2-ylmethyl)-2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihy
dro-1,5-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-(furan-2-ylmethyl)-2-[(2R)-2-(furan-2-yl)-4-oxidanyliden
e-2,3-dihydro-1,5-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-(2-furfuryl)-2-[(2R)-2-(2-furyl)-4-keto-2,3-dihydro-1,5-
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/C20H18N2O4S/c23-19(21-12-14-5-3-9-25-14)13-22-15-
6-1-2-8-17(15)27-18(11-20(22)24)16-7-4-10-26-16/h1-10,18H,11-13H2,(H,21,23)/t1
8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LLXMUCGFMCWUAZ-GOSISDBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "382.09872823"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CO3)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 "C1[C@@H](SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CO3)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 { 101, 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 "382.09872823"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}