PC-Compounds ::= {
{
id {
id cid 60156649
},
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,
o,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
19,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
8,
9,
11,
23,
20,
24,
21,
25,
18,
19,
20,
21,
13,
14,
19,
18,
39,
13,
15,
16,
32,
33,
34,
17,
18,
35,
20,
21,
36,
17,
37,
38,
22,
40,
41,
42,
26,
27,
43,
44,
45,
46,
47,
48,
28,
49,
29,
50,
30,
51,
30,
52,
31,
53,
54,
55
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 15,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 17,
bottom 18,
below 35,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 80622, 10, -4 },
{ 111972, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 63301, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 101042, 10, -4 },
{ 121463, 10, -4 },
{ 115263, 10, -4 },
{ 109063, 10, -4 },
{ 129483, 10, -4 },
{ 137953, 10, -4 },
{ 135683, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -125, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ -384, 10, -3 },
{ -2116, 10, -3 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 87, 10, -2 },
{ -13326, 10, -4 },
{ -6423, 10, -4 },
{ -137, 10, -2 },
{ 106, 10, -2 },
{ 137, 10, -2 },
{ 56, 10, -2 },
{ -13, 10, -2 },
{ -32869, 10, -4 },
{ -306, 10, -2 },
{ -22131, 10, -4 },
{ 325, 10, -2 },
{ 387, 10, -2 },
{ 325, 10, -2 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 7869, 10, -4 },
{ -63, 10, -2 },
{ -306, 10, -2 },
{ -144, 10, -2 },
{ -387, 10, -2 },
{ -27131, 10, -4 },
{ -356, 10, -2 },
{ -37869, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
23,
23,
26,
27,
28,
29
},
aid2 {
15,
18,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 824, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B3C004000000000000000000000000000000000003040
00000000000000010000001E04104000000D28C1D806320983400402880221D21870C200102000
0008881988008808603688913094200025B6008888072480000E90000000000000002000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dimethyl
2-[(3R,6S)-1-acetyl-6-(p-tolylsulfonylcarbamoyl)-3,6-dihydro-2H-pyridin-3-yl]
propanedioate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(3R,6S)-1-acetyl-6-[[(4-methylphenyl)sulfonylamino]-oxo
methyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioic acid dimethyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dimethyl
2-[(3R,6S)-1-acetyl-6-[(4-methylphenyl)sulfonylcarbamoyl]-3,6-d
ihydro-2H-pyridin-3-yl]propanedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dimethyl
2-[(3R,6S)-1-acetyl-6-[(4-methylphenyl)sulfonylcarbamoyl]-3,6-dihydro-2H-pyri
din-3-yl]propanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dimethyl
2-[(3R,6S)-1-ethanoyl-6-[(4-methylphenyl)sulfonylcarbamoyl]-3,6-dihydro-2H-py
ridin-3-yl]propanedioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(3R,6S)-1-acetyl-6-(tosylcarbamoyl)-3,6-dihydro-2H-pyri
din-3-yl]malonic acid dimethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H24N2O8S/c1-12-5-8-15(9-6-12)31(27,28)21-18(24
)16-10-7-14(11-22(16)13(2)23)17(19(25)29-3)20(26)30-4/h5-10,14,16-17H,11H2,1-4
H3,(H,21,24)/t14-,16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HBKUTRXJNHFYCR-HOCLYGCPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 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 "452.12533690"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H24N2O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2C=CC(CN2C(=O)C)C(C(=O)OC)C(
=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)[C@@H]2C=C[C@@H](CN2C(=O)C)C(
C(=O)OC)C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 145, 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 "452.12533690"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}