PC-Compounds ::= {
{
id {
id cid 60156754
},
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,
64,
65
},
element {
s,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
3,
4,
6,
17,
16,
25,
25,
13,
44,
24,
25,
61,
9,
10,
30,
31,
11,
32,
33,
12,
34,
35,
13,
36,
37,
14,
38,
39,
40,
41,
15,
42,
43,
45,
46,
47,
18,
19,
20,
23,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
22,
24,
26,
23,
27,
60,
58,
59,
28,
62,
29,
63,
29,
64,
65
},
order {
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 17,
ltop 1,
lbottom 48,
right 23,
rtop 60,
rbottom 22,
parity opposite,
type planar
}
},
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,
64,
65
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 99282, 10, -4 },
{ 79282, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 83913, 10, -4 },
{ 130123, 10, -4 },
{ 123923, 10, -4 },
{ 117723, 10, -4 },
{ 94651, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 75252, 10, -4 },
{ 54641, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -125, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ 25, 10, -2 },
{ 475, 10, -2 },
{ 575, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -4616, 10, -3 },
{ -2884, 10, -3 },
{ -425, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ -425, 10, -2 },
{ -575, 10, -2 },
{ -525, 10, -2 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 26674, 10, -4 },
{ 33577, 10, -4 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 48326, 10, -4 },
{ 41423, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 41674, 10, -4 },
{ 48577, 10, -4 },
{ 6, 10, -2 },
{ 575, 10, -2 },
{ 637, 10, -2 },
{ 575, 10, -2 },
{ -256, 10, -2 },
{ -27131, 10, -4 },
{ -294, 10, -2 },
{ -37869, 10, -4 },
{ -4306, 10, -3 },
{ -5153, 10, -3 },
{ -4926, 10, -3 },
{ -3194, 10, -3 },
{ -2347, 10, -3 },
{ -2574, 10, -3 },
{ -3275, 10, -3 },
{ -3275, 10, -3 },
{ -244, 10, -2 },
{ -487, 10, -2 },
{ -556, 10, -2 },
{ -394, 10, -2 },
{ -637, 10, -2 },
{ -556, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
26,
27,
28
},
aid2 {
22,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 591, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B38004000000000000000000000000000000000003000
00000000000000010000001E04104000000C44C5D804B20882C004028802204218708200002000
000888800804890820228091118C20086096000888071080800E80000000001000000000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[[2-[(E)-2-(octylsulfamoyl)vinyl]phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[2-[(E)-2-(octylsulfamoyl)ethenyl]phenyl]methyl]carbami
c acid tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[[2-[(E)-2-(octylsulfamoyl)ethenyl]phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[[2-[(E)-2-(octylsulfamoyl)ethenyl]phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[[2-[(E)-2-(octylsulfamoyl)ethenyl]phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[(E)-2-(octylsulfamoyl)vinyl]benzyl]carbamic acid
tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H36N2O4S/c1-5-6-7-8-9-12-16-24-29(26,27)17-15-
19-13-10-11-14-20(19)18-23-21(25)28-22(2,3)4/h10-11,13-15,17,24H,5-9,12,16,18H
2,1-4H3,(H,23,25)/b17-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IQUHJGYUHTUBPQ-BMRADRMJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 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 "424.23957881"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H36N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCNS(=O)(=O)C=CC1=CC=CC=C1CNC(=O)OC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCNS(=O)(=O)/C=C/C1=CC=CC=C1CNC(=O)OC(C)(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 929, 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 "424.23957881"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}