PC-Compounds ::= {
{
id {
id cid 69704581
},
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
},
element {
s,
o,
o,
n,
n,
n,
n,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25
},
aid2 {
9,
12,
11,
14,
8,
14,
28,
11,
13,
29,
17,
43,
44,
45,
46,
47,
9,
11,
26,
10,
27,
15,
16,
13,
18,
19,
17,
20,
30,
21,
31,
24,
32,
22,
33,
23,
34,
25,
35,
25,
36,
23,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 11,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 10,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 24,
bottom 14,
below 32,
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
},
conformers {
{
x {
{ 50288, 10, -4 },
{ 34304, 10, -4 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 50288, 10, -4 },
{ 62, 10, -2 },
{ 40732, 10, -4 },
{ 362, 10, -2 },
{ 40539, 10, -4 },
{ 34304, 10, -4 },
{ 40539, 10, -4 },
{ 58106, 10, -4 },
{ 58106, 10, -4 },
{ 212, 10, -2 },
{ 37957, 10, -4 },
{ 24416, 10, -4 },
{ 112, 10, -2 },
{ 67046, 10, -4 },
{ 67046, 10, -4 },
{ 31722, 10, -4 },
{ 18181, 10, -4 },
{ 76106, 10, -4 },
{ 76106, 10, -4 },
{ 62, 10, -2 },
{ 21834, 10, -4 },
{ 32901, 10, -4 },
{ 467, 10, -2 },
{ 231, 10, -2 },
{ 51668, 10, -4 },
{ 44088, 10, -4 },
{ 22151, 10, -4 },
{ 143, 10, -2 },
{ 66974, 10, -4 },
{ 66974, 10, -4 },
{ 33988, 10, -4 },
{ 1205, 10, -3 },
{ 81464, 10, -4 },
{ 81464, 10, -4 },
{ 831, 10, -4 },
{ 31, 10, -2 },
{ 11569, 10, -4 },
{ 17968, 10, -4 },
{ 0, 10, 0 },
{ 93, 10, -2 },
{ 46101, 10, -4 },
{ 35363, 10, -4 },
{ 40732, 10, -4 }
},
y {
{ 28492, 10, -4 },
{ 56554, 10, -4 },
{ 57047, 10, -4 },
{ 39726, 10, -4 },
{ 50961, 10, -4 },
{ 57047, 10, -4 },
{ 88776, 10, -4 },
{ 39726, 10, -4 },
{ 30717, 10, -4 },
{ 22898, 10, -4 },
{ 48736, 10, -4 },
{ 34726, 10, -4 },
{ 44726, 10, -4 },
{ 48387, 10, -4 },
{ 1359, 10, -3 },
{ 24389, 10, -4 },
{ 48387, 10, -4 },
{ 2938, 10, -3 },
{ 50073, 10, -4 },
{ 5771, 10, -4 },
{ 16571, 10, -4 },
{ 34518, 10, -4 },
{ 44935, 10, -4 },
{ 39726, 10, -4 },
{ 7262, 10, -4 },
{ 34477, 10, -4 },
{ 30023, 10, -4 },
{ 34357, 10, -4 },
{ 57006, 10, -4 },
{ 12666, 10, -4 },
{ 3016, 10, -3 },
{ 53756, 10, -4 },
{ 2318, 10, -3 },
{ 56273, 10, -4 },
{ 0, 10, 0 },
{ 17495, 10, -4 },
{ 31398, 10, -4 },
{ 48055, 10, -4 },
{ 42826, 10, -4 },
{ 34357, 10, -4 },
{ 36626, 10, -4 },
{ 2414, 10, -4 },
{ 57047, 10, -4 },
{ 62416, 10, -4 },
{ 91876, 10, -4 },
{ 91876, 10, -4 },
{ 82576, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
10,
12,
12,
13,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
4,
10,
15,
16,
13,
18,
19,
20,
21,
6,
22,
23,
25,
25,
23
}
}
}
}
}
},
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 { 467, 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 4
},
{
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 3
},
{
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 '00000371E07BB0004000000000000000000000000000000000003060
00000580000000014000001E04100000000C28C5D804B2C182C00008880225525000820000210A
1008889D886488086032E091B1942008609600E8C8071888808E00000000000001000000000000
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-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-
benzothiazepin-3-yl]propanamide;ammonia"
},
{
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-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-
benzothiazepin-3-yl]propanamide;ammonia"
},
{
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-amino-N-[(2S,3S)-4-oxo-
2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide;azane"
},
{
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-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-
benzothiazepin-3-yl]propanamide;azane"
},
{
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 "azane;(2S)-2-azanyl-N-[(2S,3S)-4-oxidanylidene-2-phenyl-3,
5-dihydro-2H-1,5-benzothiazepin-3-yl]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-amino-N-[(2S,3S)-4-keto-2-phenyl-3,5-dihydro-2H-1,5
-benzothiazepin-3-yl]propionamide;ammonia"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H19N3O2S.H3N/c1-11(19)17(22)21-15-16(12-7-3-2-
4-8-12)24-14-10-6-5-9-13(14)20-18(15)23;/h2-11,15-16H,19H2,1H3,(H,20,23)(H,21,
22);1H3/t11-,15+,16-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XJRKSOWTVDGKLS-XOYFWFMASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.14634713"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H22N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.5"
},
{
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)NC1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)N.N"
},
{
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[C@@H]1[C@@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)
N.N"
},
{
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 { 111, 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 "358.14634713"
}
},
count {
heavy-atom 25,
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 2,
tautomers -1
}
}
}