PC-Compounds ::= {
{
id {
id cid 44263578
},
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
},
element {
s,
o,
o,
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,
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,
1,
1,
1,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
31
},
aid2 {
2,
3,
8,
16,
18,
51,
21,
30,
25,
30,
18,
9,
10,
11,
13,
32,
12,
14,
33,
15,
34,
35,
13,
18,
36,
19,
20,
17,
37,
38,
23,
24,
26,
39,
40,
21,
41,
22,
42,
25,
25,
43,
27,
44,
28,
45,
46,
47,
48,
29,
49,
29,
50,
31,
52,
53,
54,
55,
56
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 13,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 14,
bottom 12,
below 33,
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
},
conformers {
{
x {
{ 56258, 10, -4 },
{ 46477, 10, -4 },
{ 6604, 10, -3 },
{ 7178, 10, -3 },
{ 102916, 10, -4 },
{ 102916, 10, -4 },
{ 8337, 10, -3 },
{ 58338, 10, -4 },
{ 51646, 10, -4 },
{ 67473, 10, -4 },
{ 41701, 10, -4 },
{ 66428, 10, -4 },
{ 56646, 10, -4 },
{ 76133, 10, -4 },
{ 35823, 10, -4 },
{ 54179, 10, -4 },
{ 25878, 10, -4 },
{ 73859, 10, -4 },
{ 84793, 10, -4 },
{ 76133, 10, -4 },
{ 93454, 10, -4 },
{ 84793, 10, -4 },
{ 44669, 10, -4 },
{ 61611, 10, -4 },
{ 93454, 10, -4 },
{ 2, 10, 0 },
{ 42589, 10, -4 },
{ 59532, 10, -4 },
{ 50021, 10, -4 },
{ 108752, 10, -4 },
{ 47942, 10, -4 },
{ 49424, 10, -4 },
{ 67148, 10, -4 },
{ 36128, 10, -4 },
{ 4341, 10, -3 },
{ 54124, 10, -4 },
{ 41396, 10, -4 },
{ 34114, 10, -4 },
{ 20305, 10, -4 },
{ 27587, 10, -4 },
{ 84793, 10, -4 },
{ 70764, 10, -4 },
{ 84793, 10, -4 },
{ 40061, 10, -4 },
{ 67507, 10, -4 },
{ 25016, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 },
{ 36693, 10, -4 },
{ 64139, 10, -4 },
{ 76387, 10, -4 },
{ 113361, 10, -4 },
{ 113361, 10, -4 },
{ 41877, 10, -4 },
{ 46653, 10, -4 },
{ 54006, 10, -4 }
},
y {
{ -2645, 10, -4 },
{ -566, 10, -4 },
{ -4724, 10, -4 },
{ 37622, 10, -4 },
{ 9251, 10, -4 },
{ -6843, 10, -4 },
{ 2475, 10, -3 },
{ 7137, 10, -4 },
{ 14568, 10, -4 },
{ 11204, 10, -4 },
{ 13523, 10, -4 },
{ 21149, 10, -4 },
{ 23228, 10, -4 },
{ 6204, 10, -4 },
{ 21613, 10, -4 },
{ -12426, 10, -4 },
{ 20568, 10, -4 },
{ 27841, 10, -4 },
{ 11204, 10, -4 },
{ -3796, 10, -4 },
{ 6204, 10, -4 },
{ -8796, 10, -4 },
{ -15516, 10, -4 },
{ -19118, 10, -4 },
{ -3796, 10, -4 },
{ 28658, 10, -4 },
{ -25298, 10, -4 },
{ -28899, 10, -4 },
{ -31989, 10, -4 },
{ 1204, 10, -4 },
{ -41771, 10, -4 },
{ 878, 10, -3 },
{ 5013, 10, -4 },
{ 10805, 10, -4 },
{ 7563, 10, -4 },
{ 28892, 10, -4 },
{ 24331, 10, -4 },
{ 27573, 10, -4 },
{ 1785, 10, -3 },
{ 14608, 10, -4 },
{ 17404, 10, -4 },
{ -6896, 10, -4 },
{ -14996, 10, -4 },
{ -11368, 10, -4 },
{ -17202, 10, -4 },
{ 32302, 10, -4 },
{ 33674, 10, -4 },
{ 25014, 10, -4 },
{ -27214, 10, -4 },
{ -33048, 10, -4 },
{ 41771, 10, -4 },
{ -2943, 10, -4 },
{ 5351, 10, -4 },
{ -40482, 10, -4 },
{ -47835, 10, -4 },
{ -4306, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
14,
14,
16,
16,
19,
20,
21,
22,
23,
24,
27,
28
},
aid2 {
11,
14,
19,
20,
23,
24,
21,
22,
25,
25,
27,
28,
29,
29
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 782, 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 7
},
{
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 7
},
{
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 '00000371E07A38004000000000000000000000000001220000003060
00000000000048014000001E04004800000C2CC1D807320F82000602880220D20870C208102020
000888190E8CC81D263A84B11BA4702A66C0118EB987B8D8B38E30000100000040006000020000
008000000000000000'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,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(p-tolylsulfony
l)-2,5-dihydropyrrole-3-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,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(4-methylphenyl
)sulfonyl-2,5-dihydropyrrole-3-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,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(
4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-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,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(4-methylphenyl
)sulfonyl-2,5-dihydropyrrole-3-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,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(4-methylphenyl
)sulfonyl-2,5-dihydropyrrole-3-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,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-tosyl-3-pyrroli
ne-3-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/C23H25NO6S/c1-3-4-5-17-13-19(23(25)26)22(16-8-11-
20-21(12-16)30-14-29-20)24(17)31(27,28)18-9-6-15(2)7-10-18/h6-13,17,22H,3-5,14
H2,1-2H3,(H,25,26)/t17-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RWVGHISMBXXDIU-VGSWGCGISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "443.14025869"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "443.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC1C=C(C(N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC4=C(C=C3)OCO4)C
(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[C@@H]1C=C([C@@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC4=C(C
=C3)OCO4)C(=O)O"
},
{
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 { 102, 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 "443.14025869"
}
},
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
}
}
}