PC-Compounds ::= {
{
id {
id cid 68606034
},
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,
55,
56,
57,
58
},
element {
s,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
12,
13,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
9,
12,
11,
15,
26,
8,
15,
36,
11,
14,
38,
13,
26,
45,
9,
11,
34,
10,
35,
16,
17,
14,
18,
15,
19,
37,
20,
21,
39,
22,
40,
23,
41,
42,
43,
44,
24,
46,
25,
47,
25,
48,
24,
49,
50,
51,
27,
28,
52,
53,
29,
30,
31,
54,
32,
55,
33,
56,
33,
57,
58
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 11,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 10,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 19,
bottom 15,
below 37,
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,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 109088, 10, -4 },
{ 93104, 10, -4 },
{ 85, 10, -1 },
{ 5, 10, 0 },
{ 85, 10, -1 },
{ 109088, 10, -4 },
{ 65, 10, -1 },
{ 95, 10, -1 },
{ 99339, 10, -4 },
{ 93104, 10, -4 },
{ 99339, 10, -4 },
{ 116906, 10, -4 },
{ 7, 10, 0 },
{ 116906, 10, -4 },
{ 8, 10, 0 },
{ 96757, 10, -4 },
{ 83216, 10, -4 },
{ 125846, 10, -4 },
{ 65, 10, -1 },
{ 125846, 10, -4 },
{ 90523, 10, -4 },
{ 76981, 10, -4 },
{ 134907, 10, -4 },
{ 134907, 10, -4 },
{ 80634, 10, -4 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 91701, 10, -4 },
{ 93178, 10, -4 },
{ 819, 10, -2 },
{ 638, 10, -2 },
{ 110468, 10, -4 },
{ 102888, 10, -4 },
{ 8095, 10, -3 },
{ 125774, 10, -4 },
{ 59631, 10, -4 },
{ 619, 10, -2 },
{ 70369, 10, -4 },
{ 681, 10, -2 },
{ 125774, 10, -4 },
{ 92788, 10, -4 },
{ 7085, 10, -3 },
{ 140264, 10, -4 },
{ 140264, 10, -4 },
{ 76768, 10, -4 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 }
},
y {
{ -11578, 10, -4 },
{ 16485, 10, -4 },
{ 16978, 10, -4 },
{ 8317, 10, -4 },
{ -343, 10, -4 },
{ 10892, 10, -4 },
{ 16978, 10, -4 },
{ -343, 10, -4 },
{ -9353, 10, -4 },
{ -17171, 10, -4 },
{ 8667, 10, -4 },
{ -5343, 10, -4 },
{ 8317, 10, -4 },
{ 4657, 10, -4 },
{ 8317, 10, -4 },
{ -2648, 10, -3 },
{ -15681, 10, -4 },
{ -1069, 10, -3 },
{ -343, 10, -4 },
{ 10004, 10, -4 },
{ -34298, 10, -4 },
{ -23499, 10, -4 },
{ -5551, 10, -4 },
{ 4865, 10, -4 },
{ -32808, 10, -4 },
{ 16978, 10, -4 },
{ 25638, 10, -4 },
{ 25638, 10, -4 },
{ 16978, 10, -4 },
{ 34298, 10, -4 },
{ 16978, 10, -4 },
{ 34298, 10, -4 },
{ 25638, 10, -4 },
{ 4907, 10, -4 },
{ -8658, 10, -4 },
{ -5712, 10, -4 },
{ 8317, 10, -4 },
{ 16936, 10, -4 },
{ -27404, 10, -4 },
{ -9909, 10, -4 },
{ -16889, 10, -4 },
{ 2757, 10, -4 },
{ -5712, 10, -4 },
{ -3443, 10, -4 },
{ 22347, 10, -4 },
{ 16203, 10, -4 },
{ -4007, 10, -3 },
{ -22575, 10, -4 },
{ -8672, 10, -4 },
{ 7986, 10, -4 },
{ -37655, 10, -4 },
{ 27758, 10, -4 },
{ 31744, 10, -4 },
{ 11608, 10, -4 },
{ 39667, 10, -4 },
{ 11608, 10, -4 },
{ 39667, 10, -4 },
{ 25638, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
10,
12,
12,
13,
14,
16,
17,
18,
20,
21,
22,
23,
28,
28,
29,
30,
31,
32
},
aid2 {
5,
10,
16,
17,
14,
18,
7,
20,
21,
22,
23,
24,
25,
25,
24,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 69, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000000000000003060
C0000580000000015000001E04100000000C28C5D804B2C182C00008880225525000820000210A
1008889D886488086032E095B1942008609600E8C8071888808E00000000000001000000000000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothi
azepin-3-yl]-2-[(2-phenylacetyl)amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothi
azepin-3-yl]-2-[(1-oxo-2-phenylethyl)amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-N-[(2R,3R)-4-oxo-2-phenyl
-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-[(2-phenylacetyl)amino]propa
namide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothi
azepin-3-yl]-2-[(2-phenylacetyl)amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-N-[(2R,3R)-4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1,
5-benzothiazepin-3-yl]-2-(2-phenylethanoylamino)propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-N-[(2R,3R)-4-keto-2-phenyl-3,5-dihydro-2H-1,5-benzoth
iazepin-3-yl]-2-[(2-phenylacetyl)amino]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H25N3O3S/c1-17(27-22(30)16-18-10-4-2-5-11-18)2
5(31)29-23-24(19-12-6-3-7-13-19)33-21-15-9-8-14-20(21)28-26(23)32/h2-15,17,23-
24H,16H2,1H3,(H,27,30)(H,28,32)(H,29,31)/t17-,23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DPORETBCBHYFTO-YRUKQIKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.16166284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H25N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)NC1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)NC(=O)CC4=CC=CC
=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C(=O)N[C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)NC
(=O)CC4=CC=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 113, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.16166284"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}