PC-Compounds ::= {
{
id {
id cid 24747539
},
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 {
s,
f,
f,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
5,
6,
9,
13,
28,
28,
28,
25,
60,
25,
10,
12,
11,
15,
32,
13,
17,
14,
33,
34,
19,
16,
35,
36,
25,
37,
38,
18,
39,
40,
21,
41,
20,
42,
43,
23,
44,
22,
45,
46,
23,
28,
24,
47,
48,
49,
26,
50,
51,
27,
52,
53,
29,
54,
55,
30,
56,
57,
31,
58,
59,
61,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 15,
bottom 11,
below 32,
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 {
{ 64103, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 72204, 10, -4 },
{ 6103, 10, -3 },
{ 63638, 10, -4 },
{ 50746, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 79939, 10, -4 },
{ 54641, 10, -4 },
{ 84939, 10, -4 },
{ 6721, 10, -3 },
{ 94939, 10, -4 },
{ 45981, 10, -4 },
{ 99939, 10, -4 },
{ 45981, 10, -4 },
{ 109939, 10, -4 },
{ 3732, 10, -3 },
{ 114939, 10, -4 },
{ 3732, 10, -3 },
{ 124939, 10, -4 },
{ 60531, 10, -4 },
{ 129939, 10, -4 },
{ 139939, 10, -4 },
{ 2866, 10, -3 },
{ 144939, 10, -4 },
{ 154939, 10, -4 },
{ 159939, 10, -4 },
{ 70228, 10, -4 },
{ 78863, 10, -4 },
{ 85765, 10, -4 },
{ 86016, 10, -4 },
{ 79113, 10, -4 },
{ 72679, 10, -4 },
{ 71035, 10, -4 },
{ 100765, 10, -4 },
{ 93863, 10, -4 },
{ 45981, 10, -4 },
{ 94113, 10, -4 },
{ 101016, 10, -4 },
{ 45981, 10, -4 },
{ 115765, 10, -4 },
{ 108863, 10, -4 },
{ 109113, 10, -4 },
{ 116016, 10, -4 },
{ 31951, 10, -4 },
{ 130765, 10, -4 },
{ 123863, 10, -4 },
{ 124113, 10, -4 },
{ 131016, 10, -4 },
{ 145765, 10, -4 },
{ 138863, 10, -4 },
{ 139113, 10, -4 },
{ 146016, 10, -4 },
{ 160765, 10, -4 },
{ 153863, 10, -4 },
{ 69705, 10, -4 },
{ 15457, 10, -3 },
{ 163039, 10, -4 },
{ 165309, 10, -4 }
},
y {
{ -8616, 10, -4 },
{ 14431, 10, -4 },
{ 771, 10, -4 },
{ 18091, 10, -4 },
{ -1448, 10, -3 },
{ -18132, 10, -4 },
{ 33932, 10, -4 },
{ 22364, 10, -4 },
{ -569, 10, -4 },
{ 7478, 10, -4 },
{ 4431, 10, -4 },
{ -569, 10, -4 },
{ -5569, 10, -4 },
{ 8091, 10, -4 },
{ 16983, 10, -4 },
{ 8091, 10, -4 },
{ 9431, 10, -4 },
{ -569, 10, -4 },
{ -10569, 10, -4 },
{ -569, 10, -4 },
{ 4431, 10, -4 },
{ -9229, 10, -4 },
{ -5569, 10, -4 },
{ -9229, 10, -4 },
{ 24426, 10, -4 },
{ -1789, 10, -3 },
{ -1789, 10, -3 },
{ 9431, 10, -4 },
{ -2655, 10, -3 },
{ -2655, 10, -3 },
{ -3521, 10, -3 },
{ 844, 10, -3 },
{ -6675, 10, -4 },
{ -269, 10, -3 },
{ 14197, 10, -4 },
{ 10212, 10, -4 },
{ 14063, 10, -4 },
{ 21862, 10, -4 },
{ 10212, 10, -4 },
{ 14197, 10, -4 },
{ 15631, 10, -4 },
{ -269, 10, -3 },
{ -6675, 10, -4 },
{ -16769, 10, -4 },
{ 1551, 10, -4 },
{ 5537, 10, -4 },
{ -1135, 10, -3 },
{ -15335, 10, -4 },
{ -8669, 10, -4 },
{ -7109, 10, -4 },
{ -3124, 10, -4 },
{ -2001, 10, -3 },
{ -23996, 10, -4 },
{ -15769, 10, -4 },
{ -11784, 10, -4 },
{ -2867, 10, -3 },
{ -32656, 10, -4 },
{ -24429, 10, -4 },
{ -20444, 10, -4 },
{ 3521, 10, -3 },
{ -3831, 10, -3 },
{ -4058, 10, -3 },
{ -3211, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
11,
13,
17,
19,
21
},
aid2 {
15,
13,
17,
19,
21,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 663, 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 "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 13
},
{
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 "2021.10.14"
},
value binary '00000371F07A39804000000000000000000000000001600000003000
00000000000058010000001F04004800000C28C1D814320982000202880220D20870C200102000
0008881908048808203A80911184600866800088880798C8E08E10000200000400002000040000
080000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-ben
zothiazol-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-ben
zothiazol-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-ben
zothiazol-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S)-2-dodecyl-1,1-bis(oxidanylidene)-5-(trifluoromethy
l)-3H-1,2-benzothiazol-3-yl]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S)-1,1-diketo-2-lauryl-5-(trifluoromethyl)-3H-1,2-ben
zothiazol-3-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H32F3NO4S/c1-2-3-4-5-6-7-8-9-10-11-14-26-19(16
-21(27)28)18-15-17(22(23,24)25)12-13-20(18)31(26,29)30/h12-13,15,19H,2-11,14,1
6H2,1H3,(H,27,28)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VIDDYFSFWDYDCF-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 66, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "463.20041416"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H32F3NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "463.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCN1C(C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCN1[C@H](C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=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 "2021.10.14"
},
value fval { 831, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "463.20041416"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}