PC-Compounds ::= {
{
id {
id cid 24982644
},
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,
66,
67
},
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,
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,
2,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35
},
aid2 {
3,
4,
6,
14,
10,
11,
18,
8,
9,
18,
20,
22,
10,
36,
37,
11,
38,
39,
12,
40,
13,
41,
42,
43,
44,
45,
46,
47,
15,
16,
17,
48,
19,
49,
18,
21,
21,
52,
23,
50,
51,
53,
24,
54,
55,
25,
56,
57,
26,
27,
28,
29,
30,
58,
31,
59,
32,
60,
33,
61,
34,
62,
34,
63,
35,
64,
35,
65,
66,
67
},
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 8,
bottom 12,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 13,
below 41,
parity any,
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,
64,
65,
66,
67
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 2866, 10, -3 },
{ 77331, 10, -4 }
},
y {
{ 225, 10, -2 },
{ 525, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ -475, 10, -2 },
{ 31674, 10, -4 },
{ 38577, 10, -4 },
{ 38577, 10, -4 },
{ 31674, 10, -4 },
{ 537, 10, -2 },
{ 537, 10, -2 },
{ 47131, 10, -4 },
{ 556, 10, -2 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 556, 10, -2 },
{ 47131, 10, -4 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ -23577, 10, -4 },
{ -16674, 10, -4 },
{ -56, 10, -2 },
{ -137, 10, -2 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ -31423, 10, -4 },
{ -38326, 10, -4 },
{ -344, 10, -2 },
{ -344, 10, -2 },
{ -506, 10, -2 },
{ -263, 10, -2 },
{ -506, 10, -2 },
{ -506, 10, -2 },
{ -587, 10, -2 },
{ -344, 10, -2 },
{ -587, 10, -2 },
{ -506, 10, -2 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
14,
15,
16,
17,
19,
24,
24,
25,
25,
26,
27,
28,
29,
30,
31,
32,
33
},
aid2 {
12,
13,
15,
16,
17,
19,
21,
21,
26,
27,
28,
29,
30,
31,
32,
33,
34,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 76, 10, 1 }
},
{
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 5
},
{
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 0
},
{
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 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 "2021.05.07"
},
value binary '00000371F07B38004000000000000000000000000000000000003C60
C1000000000000015000001E04004000000C14E1D806320183000402880221521070C200102400
000888190804C80A20328095118721086086009889871888808E00000080000000000000010000
000000000000000000'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 "N-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-pheny
lethyl)benzamide"
},
{
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 "3-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-N-(2-phenylethyl)
-N-(phenylmethyl)benzamide"
},
{
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 "N-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-
N-(2-phenylethyl)benzamide"
},
{
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 "N-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-pheny
lethyl)benzamide"
},
{
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 "3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylethyl)-N
-(phenylmethyl)benzamide"
},
{
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 "N-benzyl-3-(2,6-dimethylmorpholino)sulfonyl-N-phenethyl-be
nzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H32N2O4S/c1-22-19-30(20-23(2)34-22)35(32,33)27
-15-9-14-26(18-27)28(31)29(21-25-12-7-4-8-13-25)17-16-24-10-5-3-6-11-24/h3-15,
18,22-23H,16-17,19-21H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQRRAJDUWITDPB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "492.20827868"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)N(CCC3=CC=CC=C3)C
C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)N(CCC3=CC=CC=C3)C
C4=CC=CC=C4"
},
{
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 { 753, 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 "492.20827868"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}