PC-Compounds ::= {
{
id {
id cid 44263561
},
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 {
cl,
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,
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,
3,
3,
3,
3,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
26,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
24,
27,
4,
5,
8,
17,
18,
53,
18,
9,
10,
11,
13,
32,
12,
15,
33,
14,
34,
35,
13,
18,
36,
16,
37,
38,
19,
20,
21,
39,
40,
22,
23,
24,
41,
25,
42,
26,
43,
44,
28,
45,
29,
46,
27,
27,
47,
48,
49,
50,
30,
51,
30,
52,
31,
54,
55,
56
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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 15,
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 {
{ 58322, 10, -4 },
{ 75643, 10, -4 },
{ 58042, 10, -4 },
{ 54952, 10, -4 },
{ 61132, 10, -4 },
{ 100675, 10, -4 },
{ 95323, 10, -4 },
{ 67553, 10, -4 },
{ 70643, 10, -4 },
{ 75643, 10, -4 },
{ 64765, 10, -4 },
{ 83733, 10, -4 },
{ 80643, 10, -4 },
{ 68832, 10, -4 },
{ 75643, 10, -4 },
{ 62955, 10, -4 },
{ 48532, 10, -4 },
{ 93244, 10, -4 },
{ 66983, 10, -4 },
{ 84303, 10, -4 },
{ 67022, 10, -4 },
{ 411, 10, -2 },
{ 46453, 10, -4 },
{ 66983, 10, -4 },
{ 84303, 10, -4 },
{ 61144, 10, -4 },
{ 75643, 10, -4 },
{ 3159, 10, -3 },
{ 36942, 10, -4 },
{ 29511, 10, -4 },
{ 2, 10, 0 },
{ 64519, 10, -4 },
{ 81167, 10, -4 },
{ 59625, 10, -4 },
{ 60458, 10, -4 },
{ 84287, 10, -4 },
{ 73972, 10, -4 },
{ 73139, 10, -4 },
{ 57815, 10, -4 },
{ 58648, 10, -4 },
{ 61613, 10, -4 },
{ 89673, 10, -4 },
{ 72162, 10, -4 },
{ 71329, 10, -4 },
{ 42389, 10, -4 },
{ 5106, 10, -3 },
{ 89673, 10, -4 },
{ 6616, 10, -3 },
{ 575, 10, -2 },
{ 56128, 10, -4 },
{ 26982, 10, -4 },
{ 35653, 10, -4 },
{ 106572, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 },
{ 21916, 10, -4 }
},
y {
{ -38965, 10, -4 },
{ -48965, 10, -4 },
{ -6177, 10, -4 },
{ 3333, 10, -4 },
{ -15688, 10, -4 },
{ 514, 10, -4 },
{ -15959, 10, -4 },
{ -3087, 10, -4 },
{ 6424, 10, -4 },
{ -8965, 10, -4 },
{ 14514, 10, -4 },
{ -3087, 10, -4 },
{ 6424, 10, -4 },
{ 23649, 10, -4 },
{ -18965, 10, -4 },
{ 31739, 10, -4 },
{ -9267, 10, -4 },
{ -6177, 10, -4 },
{ -23965, 10, -4 },
{ -23965, 10, -4 },
{ 40875, 10, -4 },
{ -2576, 10, -4 },
{ -19049, 10, -4 },
{ -33965, 10, -4 },
{ -33965, 10, -4 },
{ 48965, 10, -4 },
{ -38965, 10, -4 },
{ -5666, 10, -4 },
{ -22139, 10, -4 },
{ -15448, 10, -4 },
{ -18538, 10, -4 },
{ 5454, 10, -4 },
{ -1178, 10, -3 },
{ 17981, 10, -4 },
{ 10054, 10, -4 },
{ 11439, 10, -4 },
{ 20182, 10, -4 },
{ 28109, 10, -4 },
{ 35206, 10, -4 },
{ 27279, 10, -4 },
{ -20865, 10, -4 },
{ -20865, 10, -4 },
{ 37408, 10, -4 },
{ 45335, 10, -4 },
{ 3488, 10, -4 },
{ -23198, 10, -4 },
{ -37065, 10, -4 },
{ 52609, 10, -4 },
{ 53981, 10, -4 },
{ 45321, 10, -4 },
{ -1518, 10, -4 },
{ -28204, 10, -4 },
{ -1402, 10, -4 },
{ -12641, 10, -4 },
{ -20454, 10, -4 },
{ -24434, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
15,
15,
17,
17,
19,
20,
22,
23,
24,
25,
28,
29
},
aid2 {
11,
15,
19,
20,
22,
23,
24,
25,
28,
29,
27,
27,
30,
30
}
}
}
}
}
},
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 { 758, 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 8
},
{
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 '00000371E07A38004600000000000000000000000001000000003060
00000000000000014000001E06004800000C2AC1D824320982000202880220D20870C200102005
00088A590806C808243A81931184700866800088998798C8A08E14000020000000042800004000
000008000000000000'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-(3,4-dichlorophenyl)-5-pentyl-1-(p-tolylsulfonyl
)-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-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-
5-pentyl-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-(3,4-dichlorophenyl)-1-(4-methylph
enyl)sulfonyl-5-pentyl-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-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-
5-pentyl-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-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-
5-pentyl-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)-5-amyl-2-(3,4-dichlorophenyl)-1-tosyl-3-pyrroline-
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/C23H25Cl2NO4S/c1-3-4-5-6-17-14-19(23(27)28)22(16-
9-12-20(24)21(25)13-16)26(17)31(29,30)18-10-7-15(2)8-11-18/h7-14,17,22H,3-6H2,
1-2H3,(H,27,28)/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 "NQJMZEWMMFXLPD-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 { 62, 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 "481.0881348"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25Cl2NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC1C=C(C(N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC(=C(C=C3)Cl)Cl
)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 "CCCCC[C@@H]1C=C([C@@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC(=C(
C=C3)Cl)Cl)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 { 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 "481.0881348"
}
},
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
}
}
}