PC-Compounds ::= {
{
id {
id cid 6900508
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
23,
24,
25,
25,
26,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
3,
4,
9,
16,
14,
15,
22,
24,
30,
26,
31,
27,
32,
12,
13,
11,
22,
45,
28,
14,
33,
34,
15,
35,
36,
37,
38,
39,
40,
17,
18,
19,
41,
20,
42,
21,
22,
21,
43,
44,
24,
25,
28,
29,
26,
46,
27,
29,
48,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 10,
right 28,
rtop 23,
rbottom 48,
parity same,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 375, 10, -2 },
{ 525, 10, -2 },
{ 4616, 10, -3 },
{ 2884, 10, -3 },
{ 25, 10, -2 },
{ -225, 10, -2 },
{ -425, 10, -2 },
{ -525, 10, -2 },
{ 425, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 525, 10, -2 },
{ 375, 10, -2 },
{ 575, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ -575, 10, -2 },
{ 51423, 10, -4 },
{ 58326, 10, -4 },
{ 3275, 10, -3 },
{ 3275, 10, -3 },
{ 6225, 10, -3 },
{ 6225, 10, -3 },
{ 43577, 10, -4 },
{ 36674, 10, -4 },
{ 194, 10, -2 },
{ 437, 10, -2 },
{ 356, 10, -2 },
{ 194, 10, -2 },
{ 56, 10, -2 },
{ -244, 10, -2 },
{ -406, 10, -2 },
{ -94, 10, -2 },
{ -22131, 10, -4 },
{ -306, 10, -2 },
{ -32869, 10, -4 },
{ -42869, 10, -4 },
{ -344, 10, -2 },
{ -32131, 10, -4 },
{ -52131, 10, -4 },
{ -606, 10, -2 },
{ -62869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
19,
20,
23,
23,
24,
25,
26,
27
},
aid2 {
17,
18,
19,
20,
21,
21,
24,
25,
29,
26,
27,
29
}
}
}
}
}
},
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 { 736, 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 9
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B38004000000000000000000000000000000000003C60
80000000000000014000001E04184000000C04E1D806320782620402A80231731070D208102420
001A88192E8CD80F27B284B51B83312265C8159AA987D8E83C8E21000188000840004200031000
108000000000000000'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 "3-morpholinosulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methyl
eneamino]benzamide"
},
{
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 "3-(4-morpholinylsulfonyl)-N-[(E)-(2,4,5-trimethoxyphenyl)m
ethylideneamino]benzamide"
},
{
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 "3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trime
thoxyphenyl)methylideneamino]benzamide"
},
{
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 "3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)me
thylideneamino]benzamide"
},
{
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 "3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)me
thylideneamino]benzamide"
},
{
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 "3-morpholinosulfonyl-N-[(E)-(2,4,5-trimethoxybenzylidene)a
mino]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H25N3O7S/c1-28-18-13-20(30-3)19(29-2)12-16(18)
14-22-23-21(25)15-5-4-6-17(11-15)32(26,27)24-7-9-31-10-8-24/h4-6,11-14H,7-10H2
,1-3H3,(H,23,25)/b22-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ULZOVHDYBVKSJL-HYARGMPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "463.14132132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25N3O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "463.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=C(C=C1C=NNC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCOCC3)OC)
OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=C(C=C1/C=N/NC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCOCC3)O
C)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 { 124, 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 "463.14132132"
}
},
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
}
}
}