PC-Compounds ::= {
{
id {
id cid 24747532
},
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
},
element {
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,
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,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
3,
4,
7,
11,
22,
23,
57,
23,
8,
9,
10,
13,
29,
12,
30,
31,
11,
17,
18,
14,
32,
33,
23,
34,
35,
15,
36,
37,
16,
38,
39,
19,
40,
41,
22,
42,
24,
43,
20,
44,
45,
21,
46,
47,
25,
48,
49,
24,
50,
26,
51,
52,
27,
53,
54,
28,
55,
56,
58,
59,
60
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 29,
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
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 2, 10, 0 },
{ 63543, 10, -4 },
{ 52369, 10, -4 },
{ 54978, 10, -4 },
{ 42086, 10, -4 },
{ 61279, 10, -4 },
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 76279, 10, -4 },
{ 5855, 10, -3 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 106279, 10, -4 },
{ 116279, 10, -4 },
{ 121279, 10, -4 },
{ 2866, 10, -3 },
{ 51871, 10, -4 },
{ 2866, 10, -3 },
{ 131279, 10, -4 },
{ 136279, 10, -4 },
{ 146279, 10, -4 },
{ 151279, 10, -4 },
{ 61568, 10, -4 },
{ 70202, 10, -4 },
{ 77105, 10, -4 },
{ 77356, 10, -4 },
{ 70453, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 92105, 10, -4 },
{ 85202, 10, -4 },
{ 85453, 10, -4 },
{ 92356, 10, -4 },
{ 107105, 10, -4 },
{ 100202, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 100453, 10, -4 },
{ 107356, 10, -4 },
{ 122105, 10, -4 },
{ 115202, 10, -4 },
{ 115453, 10, -4 },
{ 122356, 10, -4 },
{ 23291, 10, -4 },
{ 137105, 10, -4 },
{ 130202, 10, -4 },
{ 130453, 10, -4 },
{ 137356, 10, -4 },
{ 152105, 10, -4 },
{ 145202, 10, -4 },
{ 61044, 10, -4 },
{ 14591, 10, -3 },
{ 154379, 10, -4 },
{ 156648, 10, -4 }
},
y {
{ -8616, 10, -4 },
{ 9431, 10, -4 },
{ -1448, 10, -3 },
{ -18132, 10, -4 },
{ 33932, 10, -4 },
{ 22364, 10, -4 },
{ -569, 10, -4 },
{ 7478, 10, -4 },
{ -569, 10, -4 },
{ 4431, 10, -4 },
{ -5569, 10, -4 },
{ 8091, 10, -4 },
{ 16983, 10, -4 },
{ 8091, 10, -4 },
{ -569, 10, -4 },
{ -569, 10, -4 },
{ 9431, 10, -4 },
{ -10569, 10, -4 },
{ -9229, 10, -4 },
{ -9229, 10, -4 },
{ -1789, 10, -3 },
{ 4431, 10, -4 },
{ 24426, 10, -4 },
{ -5569, 10, -4 },
{ -1789, 10, -3 },
{ -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 },
{ -269, 10, -3 },
{ -6675, 10, -4 },
{ 1551, 10, -4 },
{ 5537, 10, -4 },
{ 15631, 10, -4 },
{ -16769, 10, -4 },
{ -1135, 10, -3 },
{ -15335, 10, -4 },
{ -7109, 10, -4 },
{ -3124, 10, -4 },
{ -2001, 10, -3 },
{ -23996, 10, -4 },
{ -8669, 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 {
8,
10,
10,
11,
17,
18,
22
},
aid2 {
13,
11,
17,
18,
22,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 577, 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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371F07A39004000000000000000000000000001600000003000
00000000000058010000001F04004800000C28C1D80C320982000202880220D20870C200102000
0008881908048808203A80911184600866800088880798C8A08E00000000000400000000000000
080000000000000000'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 "2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-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 "2021.05.07"
},
value sval "2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3
-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-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 "2021.05.07"
},
value sval "2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3
-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(3S)-2-dodecyl-5-fluoranyl-1,1-bis(oxidanylidene)-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 "2021.05.07"
},
value sval "2-[(3S)-5-fluoro-1,1-diketo-2-lauryl-3H-1,2-benzothiazol-3
-yl]acetic 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/C21H32FNO4S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(16-
21(24)25)18-15-17(22)12-13-20(18)28(23,26)27/h12-13,15,19H,2-11,14,16H2,1H3,(H
,24,25)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GRHBHZZFPXTTBH-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "413.20360784"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H32FNO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCN1C(C2=C(S1(=O)=O)C=CC(=C2)F)CC(=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 "CCCCCCCCCCCCN1[C@H](C2=C(S1(=O)=O)C=CC(=C2)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 "2021.05.07"
},
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 "413.20360784"
}
},
count {
heavy-atom 28,
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
}
}
}