PC-Compounds ::= {
{
id {
id cid 51572814
},
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
},
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,
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,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
8,
12,
13,
22,
11,
18,
26,
29,
10,
11,
14,
18,
23,
42,
9,
13,
31,
11,
32,
33,
12,
15,
16,
17,
18,
34,
35,
19,
36,
20,
37,
21,
38,
20,
39,
40,
22,
41,
43,
24,
25,
27,
44,
28,
45,
27,
28,
46,
47,
30,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 13,
bottom 9,
below 31,
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,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 57307, 10, -4 },
{ 31333, 10, -4 },
{ 41323, 10, -4 },
{ 42646, 10, -4 },
{ 25105, 10, -4 },
{ 57307, 10, -4 },
{ 54427, 10, -4 },
{ 47558, 10, -4 },
{ 43219, 10, -4 },
{ 65126, 10, -4 },
{ 47558, 10, -4 },
{ 65126, 10, -4 },
{ 41323, 10, -4 },
{ 59533, 10, -4 },
{ 74065, 10, -4 },
{ 74065, 10, -4 },
{ 43984, 10, -4 },
{ 52202, 10, -4 },
{ 83126, 10, -4 },
{ 83126, 10, -4 },
{ 35638, 10, -4 },
{ 2782, 10, -3 },
{ 47097, 10, -4 },
{ 49322, 10, -4 },
{ 37541, 10, -4 },
{ 32436, 10, -4 },
{ 41992, 10, -4 },
{ 30211, 10, -4 },
{ 2733, 10, -3 },
{ 2, 10, 0 },
{ 50366, 10, -4 },
{ 38372, 10, -4 },
{ 38372, 10, -4 },
{ 65246, 10, -4 },
{ 62896, 10, -4 },
{ 73994, 10, -4 },
{ 73994, 10, -4 },
{ 49788, 10, -4 },
{ 88483, 10, -4 },
{ 88483, 10, -4 },
{ 3536, 10, -3 },
{ 60352, 10, -4 },
{ 21843, 10, -4 },
{ 55247, 10, -4 },
{ 36162, 10, -4 },
{ 43371, 10, -4 },
{ 24286, 10, -4 },
{ 33044, 10, -4 },
{ 30694, 10, -4 },
{ 24217, 10, -4 },
{ 15455, 10, -4 },
{ 15783, 10, -4 }
},
y {
{ -35893, 10, -4 },
{ -41038, 10, -4 },
{ -783, 10, -3 },
{ 18, 10, -3 },
{ 40084, 10, -4 },
{ -13423, 10, -4 },
{ 12877, 10, -4 },
{ -33668, 10, -4 },
{ -24658, 10, -4 },
{ -19658, 10, -4 },
{ -15649, 10, -4 },
{ -29658, 10, -4 },
{ -41486, 10, -4 },
{ -3674, 10, -4 },
{ -14312, 10, -4 },
{ -35005, 10, -4 },
{ -51126, 10, -4 },
{ 3128, 10, -4 },
{ -1945, 10, -3 },
{ -29866, 10, -4 },
{ -56635, 10, -4 },
{ -504, 10, -2 },
{ 19679, 10, -4 },
{ 29428, 10, -4 },
{ 16731, 10, -4 },
{ 33282, 10, -4 },
{ 3623, 10, -3 },
{ 23533, 10, -4 },
{ 49833, 10, -4 },
{ 56635, 10, -4 },
{ -41691, 10, -4 },
{ -20793, 10, -4 },
{ -28524, 10, -4 },
{ -6082, 10, -4 },
{ 1534, 10, -4 },
{ -8112, 10, -4 },
{ -41204, 10, -4 },
{ -53304, 10, -4 },
{ -16329, 10, -4 },
{ -32987, 10, -4 },
{ -62829, 10, -4 },
{ 14704, 10, -4 },
{ -52049, 10, -4 },
{ 31255, 10, -4 },
{ 10687, 10, -4 },
{ 42274, 10, -4 },
{ 21705, 10, -4 },
{ 47425, 10, -4 },
{ 55041, 10, -4 },
{ 6118, 10, -3 },
{ 60852, 10, -4 },
{ 5209, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
10,
10,
12,
13,
15,
16,
17,
19,
21,
23,
23,
24,
25,
26,
26
},
aid2 {
13,
22,
31,
12,
15,
16,
17,
19,
20,
21,
20,
22,
24,
25,
27,
28,
27,
28
}
}
}
}
}
},
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 { 596, 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 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 '00000371E07B38004000000000000000000000000001200000003060
0000058000000001D000001E0410000000080CE5D006B2C783C004488800AD52D000820800252A
1008881D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000400000000001000080000000
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-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[(2R)-2-(2-furanyl)-4-oxo-2,3-dihydro
-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydr
o-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-(4-ethoxyphenyl)-2-[(2R)-2-(furan-2-yl)-4-oxidanylidene-
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 "2-[(2R)-2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-
5-yl]-N-p-phenetyl-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/C23H22N2O4S/c1-2-28-17-11-9-16(10-12-17)24-22(26)
15-25-18-6-3-4-8-20(18)30-21(14-23(25)27)19-7-5-13-29-19/h3-13,21H,2,14-15H2,1
H3,(H,24,26)/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMDRWPZARZZCGJ-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "422.13002836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)NC(=O)CN2C(=O)CC(SC3=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 "CCOC1=CC=C(C=C1)NC(=O)CN2C(=O)C[C@@H](SC3=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 { 971, 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 "422.13002836"
}
},
count {
heavy-atom 30,
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
}
}
}