PC-Compounds ::= {
{
id {
id cid 60160206
},
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
},
element {
s,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32
},
aid2 {
5,
6,
9,
23,
10,
18,
22,
31,
18,
30,
32,
15,
18,
44,
21,
51,
11,
12,
13,
33,
34,
35,
36,
37,
38,
39,
40,
41,
15,
16,
17,
42,
43,
19,
20,
22,
45,
23,
46,
24,
47,
25,
48,
49,
24,
50,
52,
26,
27,
28,
53,
29,
54,
30,
55,
30,
56,
57,
58,
59,
60,
61,
62
},
order {
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 19,
ltop 16,
lbottom 46,
right 23,
rtop 50,
rbottom 1,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 99282, 10, -4 },
{ 79282, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 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 },
{ 54641, 10, -4 },
{ 66592, 10, -4 },
{ 75252, 10, -4 },
{ 94651, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 94651, 10, -4 },
{ 83913, 10, -4 },
{ 94651, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 }
},
y {
{ 0, 10, 0 },
{ -3, 10, 0 },
{ -55, 10, -1 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 55, 10, -1 },
{ -3, 10, 0 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -3366, 10, -3 },
{ -1634, 10, -3 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -45, 10, -1 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ -6, 10, 0 },
{ 6, 10, 0 },
{ -14631, 10, -4 },
{ -169, 10, -2 },
{ -25369, 10, -4 },
{ -3056, 10, -3 },
{ -3903, 10, -3 },
{ -3676, 10, -3 },
{ -1944, 10, -3 },
{ -1097, 10, -3 },
{ -1324, 10, -3 },
{ -2025, 10, -3 },
{ -2025, 10, -3 },
{ -362, 10, -2 },
{ -431, 10, -2 },
{ -119, 10, -2 },
{ -269, 10, -2 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ -131, 10, -2 },
{ 131, 10, -2 },
{ -431, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ -65369, 10, -4 },
{ -631, 10, -2 },
{ -54631, 10, -4 },
{ 54631, 10, -4 },
{ 631, 10, -2 },
{ 65369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
17,
20,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
16,
17,
20,
22,
24,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 705, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 11
},
{
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 '00000371E07B38004000000000000000000000000000000000003060
00000000000000014000001E04104000000C44C5D806B20E82C004028802204218708208002020
000888800E0C890C262284B11B8C302864C61108A807B0D0900EA0000100001000004000020000
200000000000000000'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 "tert-butyl
N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]vinyl]phenyl]methyl]
carbamate"
},
{
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 "N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]e
thenyl]phenyl]methyl]carbamic acid tert-butyl ester"
},
{
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 "tert-butyl
N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]etheny
l]phenyl]methyl]carbamate"
},
{
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 "tert-butyl
N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]ethenyl]phenyl]methy
l]carbamate"
},
{
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 "tert-butyl
N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]ethenyl]phenyl]methy
l]carbamate"
},
{
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 "N-[5-methoxy-2-[(E)-2-(p-anisylsulfamoyl)vinyl]benzyl]carb
amic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H30N2O6S/c1-23(2,3)31-22(26)24-16-19-14-21(30-
5)11-8-18(19)12-13-32(27,28)25-15-17-6-9-20(29-4)10-7-17/h6-14,25H,15-16H2,1-5
H3,(H,24,26)/b13-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QKJFESXYHXUPKK-OUKQBFOZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "462.18245785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "462.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)OC)C=CS(=O)(=O)NCC2=CC=C(C=C
2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)OC)/C=C/S(=O)(=O)NCC2=CC=C(C
=C2)OC"
},
{
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 { 111, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "462.18245785"
}
},
count {
heavy-atom 32,
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
}
}
}