PC-Compounds ::= {
{
id {
id cid 25102637
},
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,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
cl,
s,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
35
},
aid2 {
29,
3,
4,
7,
15,
18,
60,
18,
8,
9,
10,
12,
36,
11,
14,
37,
13,
38,
39,
13,
18,
16,
17,
40,
19,
20,
25,
26,
22,
41,
23,
42,
27,
43,
28,
44,
22,
23,
24,
45,
46,
32,
33,
47,
30,
48,
31,
49,
29,
50,
29,
51,
34,
52,
34,
53,
54,
55,
56,
57,
58,
59,
35,
61,
62,
63
},
order {
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 10,
bottom 12,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 11,
below 37,
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,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 63301, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 100403, 10, -4 },
{ 106603, 10, -4 },
{ 112803, 10, -4 },
{ 40611, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 }
},
y {
{ -655, 10, -3 },
{ -155, 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 },
{ 845, 10, -3 },
{ 2845, 10, -3 },
{ 845, 10, -3 },
{ -1155, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ 2845, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ -155, 10, -3 },
{ -655, 10, -3 },
{ 845, 10, -3 },
{ -655, 10, -3 },
{ -1655, 10, -3 },
{ -1655, 10, -3 },
{ -655, 10, -3 },
{ 845, 10, -3 },
{ -155, 10, -3 },
{ -2655, 10, -3 },
{ -2655, 10, -3 },
{ -155, 10, -3 },
{ -1655, 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 },
{ -465, 10, -3 },
{ 1965, 10, -3 },
{ -1275, 10, -3 },
{ 1155, 10, -3 },
{ -965, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -1275, 10, -3 },
{ 1155, 10, -3 },
{ -2965, 10, -3 },
{ -2965, 10, -3 },
{ -6919, 10, -4 },
{ 155, 10, -3 },
{ 3819, 10, -4 },
{ -1655, 10, -3 },
{ -2275, 10, -3 },
{ -1655, 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 {
8,
9,
12,
12,
14,
14,
15,
15,
16,
17,
19,
20,
21,
21,
25,
26,
27,
28,
30,
31
},
aid2 {
12,
14,
16,
17,
19,
20,
25,
26,
22,
23,
27,
28,
22,
23,
30,
31,
29,
29,
34,
34
}
}
}
}
}
},
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 { 858, 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 6
},
{
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 '00000371E07A38004400000000000000000000000000000000003060
C1000000000000015000001E06004800000D2AC1D824320982000202880220D20870C200102005
000888190806C808243A81931184700866800088998798C8E08ED400000000000000A800000000
000000000000000000'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,6S)-6-(4-chlorophenyl)-2-(4-isopropylphenyl)-1-(p-toly
lsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
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,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4
-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
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,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl
)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic
acid"
},
{
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,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4
-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
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,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4
-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid"
},
{
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,6S)-6-(4-chlorophenyl)-2-p-cumenyl-1-tosyl-3,6-dihydro
-2H-pyridine-5-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H28ClNO4S/c1-18(2)20-6-8-21(9-7-20)26-17-16-25
(28(31)32)27(22-10-12-23(29)13-11-22)30(26)35(33,34)24-14-4-19(3)5-15-24/h4-16
,18,26-27H,17H2,1-3H3,(H,31,32)/t26-,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FFCMCWSWEYCDNZ-SVBPBHIXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 63, 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 "509.1427572"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H28ClNO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2C(CC=C(C2C3=CC=C(C=C3)Cl)C(=O)O)C
4=CC=C(C=C4)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2C3=CC=C(C=C3)C
l)C(=O)O)C4=CC=C(C=C4)C(C)C"
},
{
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 { 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 "509.1427572"
}
},
count {
heavy-atom 35,
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
}
}
}