PC-Compounds ::= {
{
id {
id cid 9864510
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26
},
aid2 {
2,
3,
4,
9,
7,
8,
19,
25,
27,
11,
28,
29,
10,
13,
14,
30,
31,
12,
32,
18,
19,
15,
17,
16,
33,
34,
35,
36,
16,
37,
38,
20,
21,
22,
39,
40,
23,
41,
24,
42,
25,
43,
26,
44,
26,
45,
46,
27
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
triple,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 85622, 10, -4 },
{ 75622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 101042, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 }
},
y {
{ 125, 10, -2 },
{ 384, 10, -3 },
{ 2116, 10, -3 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ -425, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 13577, 10, -4 },
{ 6674, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 },
{ -287, 10, -2 },
{ -206, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ -113, 10, -2 },
{ -356, 10, -2 },
{ 406, 10, -2 },
{ -194, 10, -2 },
{ -437, 10, -2 },
{ 487, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
10,
11,
11,
12,
13,
15,
17,
17,
18,
20,
21,
22,
23,
24
},
aid2 {
19,
25,
10,
13,
12,
18,
19,
15,
16,
16,
20,
21,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 613, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 '00000371E07B30004000000000000000000000000000000000003C60
8000000000000001D000001C04004000000C08C55A04BEC092081002B00634674470E280203102
2008D82038649808A0E2C0D191842008608000C8C80F1080C00EC0000040000000008000008000
000000000000000000'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 "N-[3-(4-cyanophenyl)phenyl]-N-(3-pyridylmethyl)ethanesulfo
namide"
},
{
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-[3-(4-cyanophenyl)phenyl]-N-(3-pyridinylmethyl)ethanesul
fonamide"
},
{
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 "N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylm
ethyl)ethanesulfonamide"
},
{
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 "N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesu
lfonamide"
},
{
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 "N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesu
lfonamide"
},
{
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-[3-(4-cyanophenyl)phenyl]-N-(3-pyridylmethyl)ethanesulfo
namide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H19N3O2S/c1-2-27(25,26)24(16-18-5-4-12-23-15-1
8)21-7-3-6-20(13-21)19-10-8-17(14-22)9-11-19/h3-13,15H,2,16H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HDVYXILCBYGKGU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 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 "377.11979803"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H19N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "377.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCS(=O)(=O)N(CC1=CN=CC=C1)C2=CC=CC(=C2)C3=CC=C(C=C3)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCS(=O)(=O)N(CC1=CN=CC=C1)C2=CC=CC(=C2)C3=CC=C(C=C3)C#N"
},
{
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 { 824, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "377.11979803"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}