PC-Compounds ::= {
{
id {
id cid 68606029
},
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,
10,
12,
12,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
9,
15,
11,
13,
18,
8,
10,
13,
11,
16,
37,
18,
52,
53,
9,
11,
34,
12,
35,
14,
18,
36,
19,
20,
17,
38,
39,
40,
16,
21,
23,
22,
41,
42,
24,
43,
25,
44,
26,
45,
29,
30,
28,
46,
27,
47,
27,
48,
28,
49,
50,
51,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 14,
bottom 18,
below 36,
parity clockwise,
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 {
{ 79088, 10, -4 },
{ 63104, 10, -4 },
{ 55, 10, -1 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 79088, 10, -4 },
{ 35, 10, -1 },
{ 65, 10, -1 },
{ 69339, 10, -4 },
{ 5, 10, 0 },
{ 69339, 10, -4 },
{ 69588, 10, -4 },
{ 5, 10, 0 },
{ 48264, 10, -4 },
{ 86906, 10, -4 },
{ 86906, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 61055, 10, -4 },
{ 78371, 10, -4 },
{ 95846, 10, -4 },
{ 35, 10, -1 },
{ 95846, 10, -4 },
{ 61304, 10, -4 },
{ 7862, 10, -3 },
{ 104907, 10, -4 },
{ 70087, 10, -4 },
{ 104907, 10, -4 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 61701, 10, -4 },
{ 63312, 10, -4 },
{ 55826, 10, -4 },
{ 80468, 10, -4 },
{ 42158, 10, -4 },
{ 47187, 10, -4 },
{ 54369, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 5561, 10, -3 },
{ 83661, 10, -4 },
{ 95774, 10, -4 },
{ 95774, 10, -4 },
{ 56014, 10, -4 },
{ 84065, 10, -4 },
{ 110264, 10, -4 },
{ 70242, 10, -4 },
{ 110264, 10, -4 },
{ 288, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 219, 10, -2 }
},
y {
{ -9055, 10, -4 },
{ 19008, 10, -4 },
{ 195, 10, -2 },
{ 218, 10, -3 },
{ 218, 10, -3 },
{ 13415, 10, -4 },
{ -15141, 10, -4 },
{ 218, 10, -3 },
{ -683, 10, -3 },
{ -6481, 10, -4 },
{ 11189, 10, -4 },
{ -16827, 10, -4 },
{ 1084, 10, -3 },
{ -16329, 10, -4 },
{ -282, 10, -3 },
{ 718, 10, -3 },
{ 1084, 10, -3 },
{ -6481, 10, -4 },
{ -22041, 10, -4 },
{ -21609, 10, -4 },
{ -8167, 10, -4 },
{ 195, 10, -2 },
{ 12526, 10, -4 },
{ -32038, 10, -4 },
{ -31606, 10, -4 },
{ -3028, 10, -4 },
{ -36821, 10, -4 },
{ 7388, 10, -4 },
{ 2816, 10, -3 },
{ 195, 10, -2 },
{ 36821, 10, -4 },
{ 2816, 10, -3 },
{ 36821, 10, -4 },
{ 7429, 10, -4 },
{ -8285, 10, -4 },
{ -8601, 10, -4 },
{ 19459, 10, -4 },
{ -15252, 10, -4 },
{ -22434, 10, -4 },
{ -17405, 10, -4 },
{ 8719, 10, -4 },
{ 4734, 10, -4 },
{ -19076, 10, -4 },
{ -18376, 10, -4 },
{ -14366, 10, -4 },
{ 18726, 10, -4 },
{ -35271, 10, -4 },
{ -34571, 10, -4 },
{ -6149, 10, -4 },
{ -43019, 10, -4 },
{ 10508, 10, -4 },
{ -15141, 10, -4 },
{ -2051, 10, -3 },
{ 2816, 10, -3 },
{ 14131, 10, -4 },
{ 4219, 10, -3 },
{ 2816, 10, -3 },
{ 4219, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
12,
12,
15,
15,
16,
19,
20,
21,
22,
22,
23,
24,
25,
26,
29,
30,
31,
32
},
aid2 {
5,
12,
5,
19,
20,
16,
21,
23,
24,
25,
26,
29,
30,
28,
27,
27,
28,
31,
32,
33,
33
}
}
}
}
}
},
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 { 705, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 '00000371E07B30004000000000000000000000000000000000003060
C0000580000000015000001E04100000000C28C5D804B2C183C00008880225525000820000210A
1008881D886488086032E095B1942008609600E8C8071888808E00000000000001000000000000
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 "(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoth
iazepin-3-yl]-(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 "2021.05.07"
},
value sval "(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoth
iazepin-3-yl]-(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 "2021.05.07"
},
value sval "(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-d
ihydro-2H-1,5-benzothiazepin-3-yl]-(2-phenylacetyl)amino]propanamide"
},
{
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 "(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoth
iazepin-3-yl]-(2-phenylacetyl)amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[(2R,3R)-4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1
,5-benzothiazepin-3-yl]-(2-phenylethanoyl)amino]propanamide"
},
{
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 "(2S)-2-[[(2R,3R)-4-keto-2-phenyl-3,5-dihydro-2H-1,5-benzot
hiazepin-3-yl]-(2-phenylacetyl)amino]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H25N3O3S/c1-17(25(27)31)29(22(30)16-18-10-4-2-
5-11-18)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,(H2,27,31)(H,28,32)/t17-,23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GYHGZZIRPJCYKJ-YRUKQIKQSA-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 "459.16166284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)N)N(C1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)C(=O)CC4=CC=
CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)N)N([C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3
)C(=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 "2021.05.07"
},
value fval { 118, 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 "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
}
}
}