PC-Compounds ::= {
{
id {
id cid 25102716
},
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
},
element {
cl,
cl,
s,
f,
o,
o,
o,
o,
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
33,
34,
34,
34
},
aid2 {
25,
29,
5,
6,
9,
17,
21,
20,
51,
20,
10,
11,
12,
15,
35,
13,
16,
36,
14,
37,
38,
14,
20,
39,
18,
19,
21,
22,
23,
24,
25,
40,
26,
41,
27,
28,
42,
30,
43,
31,
44,
29,
29,
45,
32,
46,
32,
47,
33,
48,
33,
49,
50,
34,
52,
53,
54
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 12,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 16,
bottom 13,
below 36,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 4232, 10, -3 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 54641, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 14631, 10, -4 },
{ 31951, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 }
},
y {
{ -1655, 10, -3 },
{ -655, 10, -3 },
{ -155, 10, -3 },
{ -1021, 10, -3 },
{ -155, 10, -3 },
{ -155, 10, -3 },
{ 3845, 10, -3 },
{ 2345, 10, -3 },
{ 845, 10, -3 },
{ 1345, 10, -3 },
{ 1345, 10, -3 },
{ 2345, 10, -3 },
{ 2345, 10, -3 },
{ 2845, 10, -3 },
{ 845, 10, -3 },
{ 845, 10, -3 },
{ -1155, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ 2845, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ -1655, 10, -3 },
{ -1655, 10, -3 },
{ -655, 10, -3 },
{ 845, 10, -3 },
{ -655, 10, -3 },
{ 845, 10, -3 },
{ -155, 10, -3 },
{ -2655, 10, -3 },
{ -2655, 10, -3 },
{ -155, 10, -3 },
{ -3155, 10, -3 },
{ -4155, 10, -3 },
{ 1655, 10, -3 },
{ 725, 10, -3 },
{ 22373, 10, -4 },
{ 29276, 10, -4 },
{ 3465, 10, -3 },
{ -465, 10, -3 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ 1155, 10, -3 },
{ -1275, 10, -3 },
{ 1155, 10, -3 },
{ -2965, 10, -3 },
{ -2965, 10, -3 },
{ -465, 10, -3 },
{ 4155, 10, -3 },
{ -4155, 10, -3 },
{ -4775, 10, -3 },
{ -4155, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
15,
15,
16,
16,
17,
17,
18,
19,
21,
22,
23,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
15,
16,
18,
19,
21,
22,
23,
24,
25,
26,
27,
28,
30,
31,
29,
29,
32,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 871, 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 6
},
{
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 5
},
{
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 '00000371E07A39004600000000000000000000000000000000003060
C1000000000000015000001F06004800000C2AC1D82C320982000202880220D20870C200102005
00088A590806C808243A81931184700866800088998798C8A08E14000020000000042800004000
000008000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,6R)-2-(3,4-dichlorophenyl)-6-(2-fluorophenyl)-1-(p-tol
ylsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
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 "(2S,6R)-2-(3,4-dichlorophenyl)-6-(2-fluorophenyl)-1-(4-met
hylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,6R)-2-(3,4-dichlorophenyl)-6-(2-fluoroph
enyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,6R)-2-(3,4-dichlorophenyl)-6-(2-fluorophenyl)-1-(4-met
hylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,6R)-2-(3,4-dichlorophenyl)-6-(2-fluorophenyl)-1-(4-met
hylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,6R)-2-(3,4-dichlorophenyl)-6-(2-fluorophenyl)-1-tosyl-
3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H20Cl2FNO4S/c1-15-6-9-17(10-7-15)34(32,33)29-2
3(16-8-12-20(26)21(27)14-16)13-11-19(25(30)31)24(29)18-4-2-3-5-22(18)28/h2-12,
14,23-24H,13H2,1H3,(H,30,31)/t23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RIINTCXSMOSEJJ-ZEQRLZLVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "519.0474128"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H20Cl2FNO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.4"
},
{
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)N2C(CC=C(C2C3=CC=CC=C3F)C(=O)O)C4=C
C(=C(C=C4)Cl)Cl"
},
{
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)N2[C@@H](CC=C([C@@H]2C3=CC=CC=C3F)C
(=O)O)C4=CC(=C(C=C4)Cl)Cl"
},
{
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 { 831, 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 "519.0474128"
}
},
count {
heavy-atom 34,
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
}
}
}