PC-Compounds ::= {
{
id {
id cid 68606625
},
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
},
element {
s,
f,
f,
o,
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,
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,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
15,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34
},
aid2 {
12,
17,
32,
33,
14,
27,
13,
15,
16,
11,
15,
16,
13,
18,
37,
19,
50,
51,
12,
13,
35,
14,
36,
21,
19,
20,
18,
22,
23,
25,
38,
24,
39,
40,
26,
41,
28,
42,
29,
43,
30,
31,
44,
45,
46,
27,
47,
48,
29,
49,
52,
33,
53,
32,
54,
34,
34,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 25,
bottom 15,
below 38,
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
},
conformers {
{
x {
{ 89088, 10, -4 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 87823, 10, -4 },
{ 73104, 10, -4 },
{ 58264, 10, -4 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 89088, 10, -4 },
{ 45, 10, -1 },
{ 75, 10, -1 },
{ 79339, 10, -4 },
{ 79339, 10, -4 },
{ 79588, 10, -4 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 96906, 10, -4 },
{ 96906, 10, -4 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 71647, 10, -4 },
{ 105846, 10, -4 },
{ 105846, 10, -4 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 74973, 10, -4 },
{ 84971, 10, -4 },
{ 114907, 10, -4 },
{ 114907, 10, -4 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 71701, 10, -4 },
{ 71076, 10, -4 },
{ 90468, 10, -4 },
{ 438, 10, -2 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 65704, 10, -4 },
{ 105774, 10, -4 },
{ 105774, 10, -4 },
{ 50369, 10, -4 },
{ 419, 10, -2 },
{ 39631, 10, -4 },
{ 71455, 10, -4 },
{ 88739, 10, -4 },
{ 120264, 10, -4 },
{ 388, 10, -2 },
{ 481, 10, -2 },
{ 120264, 10, -4 },
{ 562, 10, -2 },
{ 319, 10, -2 },
{ 319, 10, -2 }
},
y {
{ -15628, 10, -4 },
{ 21588, 10, -4 },
{ 38908, 10, -4 },
{ -29074, 10, -4 },
{ 12435, 10, -4 },
{ -22902, 10, -4 },
{ 12927, 10, -4 },
{ -4393, 10, -4 },
{ 6842, 10, -4 },
{ -21714, 10, -4 },
{ -4393, 10, -4 },
{ -13403, 10, -4 },
{ 4616, 10, -4 },
{ -234, 10, -2 },
{ -13054, 10, -4 },
{ 4267, 10, -4 },
{ -9393, 10, -4 },
{ 607, 10, -4 },
{ -13054, 10, -4 },
{ 4267, 10, -4 },
{ -29477, 10, -4 },
{ -1474, 10, -3 },
{ 5953, 10, -4 },
{ 12927, 10, -4 },
{ -4393, 10, -4 },
{ -38908, 10, -4 },
{ -38659, 10, -4 },
{ -9601, 10, -4 },
{ 815, 10, -4 },
{ 21588, 10, -4 },
{ 12927, 10, -4 },
{ 21588, 10, -4 },
{ 30248, 10, -4 },
{ 30248, 10, -4 },
{ 856, 10, -4 },
{ -15398, 10, -4 },
{ 12886, 10, -4 },
{ -13054, 10, -4 },
{ 2147, 10, -4 },
{ -1839, 10, -4 },
{ -27709, 10, -4 },
{ -20939, 10, -4 },
{ 12153, 10, -4 },
{ -1293, 10, -4 },
{ 976, 10, -4 },
{ -7493, 10, -4 },
{ -44013, 10, -4 },
{ -43582, 10, -4 },
{ -12722, 10, -4 },
{ -21714, 10, -4 },
{ -27083, 10, -4 },
{ 3936, 10, -4 },
{ 21588, 10, -4 },
{ 7558, 10, -4 },
{ 35617, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
11,
12,
14,
17,
17,
18,
19,
21,
22,
23,
24,
24,
26,
28,
30,
31,
32,
33
},
aid2 {
14,
27,
8,
36,
21,
18,
22,
23,
10,
26,
28,
29,
30,
31,
27,
29,
33,
32,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 765, 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 8
},
{
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 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 '00000371E07B39804000000000000000000000000001200000003060
0000058000000001D000001F04100000000C2CE5D80EB2C583C004488802AD52D000820800252A
1008889D8E6CC80C663AE4B5BB963928E6D631E8E987BFC8A08E00000000000001000000000000
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-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2
-(2-furyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]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-amino-N-[2-(3,5-difluorophenyl)-1-oxoethyl]-N-[(2S,
3R)-2-(2-furanyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]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-amino-N-[2-(3,5-difluorophenyl)acetyl
]-N-[(2S,3R)-2-(furan-2-yl)-4-oxo-3,5-dihydro-2H-1
,5-benzothiazepin-3-yl]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-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2
-(furan-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]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-azanyl-N-[2-[3,5-bis(fluoranyl)phenyl]ethanoyl]-N-[
(2S,3R)-2-(furan-2-yl)-4-oxidanylidene-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-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2
-(2-furyl)-4-keto-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]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/C24H21F2N3O4S/c1-13(27)24(32)29(20(30)11-14-9-15(
25)12-16(26)10-14)21-22(18-6-4-8-33-18)34-19-7-3-2-5-17(19)28-23(21)31/h2-10,1
2-13,21-22H,11,27H2,1H3,(H,28,31)/t13-,21-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QDFRVQIRGIAYDS-QVXRUGPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "485.12208366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H21F2N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.5"
},
{
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)N(C1C(SC2=CC=CC=C2NC1=O)C3=CC=CO3)C(=O)CC4=CC(=CC(
=C4)F)F)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=CO3)C(=
O)CC4=CC(=CC(=C4)F)F)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 { 131, 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 "485.12208366"
}
},
count {
heavy-atom 34,
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
}
}
}