PC-Compounds ::= {
{
id {
id cid 43955015
},
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
},
element {
s,
o,
o,
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,
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,
1,
1,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28
},
aid2 {
2,
3,
14,
16,
21,
28,
19,
20,
9,
19,
39,
17,
18,
20,
10,
11,
29,
12,
30,
31,
13,
32,
33,
13,
34,
35,
36,
37,
15,
21,
38,
20,
40,
41,
18,
22,
19,
42,
43,
23,
24,
25,
44,
26,
45,
27,
46,
26,
47,
48,
28,
49,
50
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 15,
bottom 21,
below 38,
parity any,
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
},
conformers {
{
x {
{ 49488, 10, -4 },
{ 55723, 10, -4 },
{ 47263, 10, -4 },
{ 23514, 10, -4 },
{ 34827, 10, -4 },
{ 33504, 10, -4 },
{ 46608, 10, -4 },
{ 49488, 10, -4 },
{ 39277, 10, -4 },
{ 29466, 10, -4 },
{ 40471, 10, -4 },
{ 24596, 10, -4 },
{ 31398, 10, -4 },
{ 39739, 10, -4 },
{ 354, 10, -2 },
{ 57306, 10, -4 },
{ 51713, 10, -4 },
{ 57306, 10, -4 },
{ 44382, 10, -4 },
{ 39739, 10, -4 },
{ 33504, 10, -4 },
{ 66246, 10, -4 },
{ 66246, 10, -4 },
{ 36164, 10, -4 },
{ 75306, 10, -4 },
{ 75306, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 37583, 10, -4 },
{ 31293, 10, -4 },
{ 23765, 10, -4 },
{ 42475, 10, -4 },
{ 46516, 10, -4 },
{ 19526, 10, -4 },
{ 20517, 10, -4 },
{ 26437, 10, -4 },
{ 34578, 10, -4 },
{ 41786, 10, -4 },
{ 52532, 10, -4 },
{ 30552, 10, -4 },
{ 30552, 10, -4 },
{ 55077, 10, -4 },
{ 57426, 10, -4 },
{ 66174, 10, -4 },
{ 66174, 10, -4 },
{ 41969, 10, -4 },
{ 80664, 10, -4 },
{ 80664, 10, -4 },
{ 2754, 10, -3 },
{ 14023, 10, -4 }
},
y {
{ 24481, 10, -4 },
{ 32299, 10, -4 },
{ 3423, 10, -3 },
{ 29625, 10, -4 },
{ -11592, 10, -4 },
{ -3582, 10, -4 },
{ -24289, 10, -4 },
{ 2011, 10, -4 },
{ -31091, 10, -4 },
{ -29158, 10, -4 },
{ -41019, 10, -4 },
{ -37892, 10, -4 },
{ -45223, 10, -4 },
{ 22256, 10, -4 },
{ 13246, 10, -4 },
{ 18246, 10, -4 },
{ -7738, 10, -4 },
{ 8246, 10, -4 },
{ -1454, 10, -3 },
{ 4236, 10, -4 },
{ 30074, 10, -4 },
{ 23593, 10, -4 },
{ 29, 10, -2 },
{ 39714, 10, -4 },
{ 18454, 10, -4 },
{ 8038, 10, -4 },
{ 45223, 10, -4 },
{ 38988, 10, -4 },
{ -25127, 10, -4 },
{ -23234, 10, -4 },
{ -26721, 10, -4 },
{ -46886, 10, -4 },
{ -3964, 10, -3 },
{ -34323, 10, -4 },
{ -42561, 10, -4 },
{ -48942, 10, -4 },
{ -50545, 10, -4 },
{ 28108, 10, -4 },
{ -26116, 10, -4 },
{ 17112, 10, -4 },
{ 9381, 10, -4 },
{ -12946, 10, -4 },
{ -533, 10, -3 },
{ 29792, 10, -4 },
{ -33, 10, -2 },
{ 41892, 10, -4 },
{ 21575, 10, -4 },
{ 4917, 10, -4 },
{ 51416, 10, -4 },
{ 40637, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
14,
16,
16,
18,
21,
22,
23,
24,
25,
27
},
aid2 {
21,
28,
21,
18,
22,
23,
24,
25,
26,
27,
26,
28
}
}
}
}
}
},
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 { 698, 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 4
},
{
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 '00000371E07B38004000000000000000000000000001A20000003000
0000058000000001C000001E0410000000082CE5D006B0C583C0044A8800AD52D070C20800252A
1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000000000000001000000000000
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-cyclopentyl-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihydro-1lam
bda6,5-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-cyclopentyl-2-[2-(2-furanyl)-1,1,4-trioxo-2,3-dihydro-1l
ambda6,5-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-cyclopentyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-di
hydro-1λ6,5-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-cyclopentyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1
lambda6,5-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-cyclopentyl-2-[2-(furan-2-yl)-1,1,4-tris(oxidanylidene)-
2,3-dihydro-1lambda6,5-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-cyclopentyl-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydro-1la
mbda6,5-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/C20H22N2O5S/c23-19(21-14-6-1-2-7-14)13-22-15-8-3-
4-10-17(15)28(25,26)18(12-20(22)24)16-9-5-11-27-16/h3-5,8-11,14,18H,1-2,6-7,12
-13H2,(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KRDZLMXDIHERTC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "402.12494298"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)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 "C1CCC(C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4"
},
{
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 { 105, 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 "402.12494298"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}