PC-Compounds ::= {
{
id {
id cid 51409433
},
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
},
element {
s,
f,
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,
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,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
13,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
8,
12,
29,
14,
23,
11,
17,
10,
11,
13,
17,
21,
40,
9,
14,
30,
11,
31,
32,
12,
15,
16,
17,
33,
34,
18,
19,
35,
20,
36,
22,
37,
20,
38,
39,
24,
41,
42,
23,
43,
44,
25,
26,
27,
45,
28,
46,
29,
47,
29,
48
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 14,
bottom 9,
below 30,
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
},
conformers {
{
x {
{ 49488, 10, -4 },
{ 48178, 10, -4 },
{ 23514, 10, -4 },
{ 33504, 10, -4 },
{ 34827, 10, -4 },
{ 49488, 10, -4 },
{ 46608, 10, -4 },
{ 39739, 10, -4 },
{ 354, 10, -2 },
{ 57306, 10, -4 },
{ 39739, 10, -4 },
{ 57306, 10, -4 },
{ 51713, 10, -4 },
{ 33504, 10, -4 },
{ 66246, 10, -4 },
{ 66246, 10, -4 },
{ 44382, 10, -4 },
{ 36164, 10, -4 },
{ 75306, 10, -4 },
{ 75306, 10, -4 },
{ 39277, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 41502, 10, -4 },
{ 51058, 10, -4 },
{ 34172, 10, -4 },
{ 53283, 10, -4 },
{ 36397, 10, -4 },
{ 45953, 10, -4 },
{ 31292, 10, -4 },
{ 30552, 10, -4 },
{ 30552, 10, -4 },
{ 57426, 10, -4 },
{ 55077, 10, -4 },
{ 66174, 10, -4 },
{ 66174, 10, -4 },
{ 41969, 10, -4 },
{ 80664, 10, -4 },
{ 80664, 10, -4 },
{ 52532, 10, -4 },
{ 33564, 10, -4 },
{ 35914, 10, -4 },
{ 2754, 10, -3 },
{ 14023, 10, -4 },
{ 55603, 10, -4 },
{ 28247, 10, -4 },
{ 59208, 10, -4 },
{ 31852, 10, -4 }
},
y {
{ -36914, 10, -4 },
{ 57655, 10, -4 },
{ -42058, 10, -4 },
{ -8851, 10, -4 },
{ -84, 10, -3 },
{ -14444, 10, -4 },
{ 11857, 10, -4 },
{ -34688, 10, -4 },
{ -25679, 10, -4 },
{ -20679, 10, -4 },
{ -16669, 10, -4 },
{ -30679, 10, -4 },
{ -4695, 10, -4 },
{ -42507, 10, -4 },
{ -15332, 10, -4 },
{ -36025, 10, -4 },
{ 2107, 10, -4 },
{ -52146, 10, -4 },
{ -20471, 10, -4 },
{ -30887, 10, -4 },
{ 18658, 10, -4 },
{ -57655, 10, -4 },
{ -5142, 10, -3 },
{ 28408, 10, -4 },
{ 31355, 10, -4 },
{ 35209, 10, -4 },
{ 41104, 10, -4 },
{ 44958, 10, -4 },
{ 47906, 10, -4 },
{ -33737, 10, -4 },
{ -21813, 10, -4 },
{ -29544, 10, -4 },
{ -7103, 10, -4 },
{ 514, 10, -4 },
{ -9133, 10, -4 },
{ -42225, 10, -4 },
{ -54325, 10, -4 },
{ -1735, 10, -3 },
{ -34008, 10, -4 },
{ 13684, 10, -4 },
{ 21066, 10, -4 },
{ 1345, 10, -3 },
{ -63849, 10, -4 },
{ -5307, 10, -3 },
{ 27138, 10, -4 },
{ 33382, 10, -4 },
{ 42932, 10, -4 },
{ 49176, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
8,
10,
10,
12,
14,
15,
16,
18,
19,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
14,
23,
30,
12,
15,
16,
18,
19,
20,
22,
20,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 584, 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 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 '00000371E07B31004000000000000000000000000001200000003060
0000058000000001D000001F04100000000C0CE5D80EB0C583C004488802AD52D000820800252A
1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208E00000000000001000000000000
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-fluorophenyl)methyl]-2-[(2R)-2-(2-furyl)-4-oxo-2,3-d
ihydro-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-2-[(2R)-2-(furan-2-yl)-4-oxo-2,
3-dihydro-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-fluorophenyl)methyl]-2-[(2R)-2-(furan-2-yl)-4-oxidan
ylidene-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 "N-(4-fluorobenzyl)-2-[(2R)-2-(2-furyl)-4-keto-2,3-dihydro-
1,5-benzothiazepin-5-yl]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/C22H19FN2O3S/c23-16-9-7-15(8-10-16)13-24-21(26)14
-25-17-4-1-2-6-19(17)29-20(12-22(25)27)18-5-3-11-28-18/h1-11,20H,12-14H2,(H,24
,26)/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDXZQTVMGLGNRP-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "410.11004181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H19FN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)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 "C1[C@@H](SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=CC=C
O4"
},
{
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 { 878, 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 "410.11004181"
}
},
count {
heavy-atom 29,
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
}
}
}