PC-Compounds ::= {
{
id {
id cid 5742491
},
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
},
element {
s,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
2,
3,
5,
11,
21,
12,
13,
9,
10,
20,
10,
14,
34,
29,
14,
19,
15,
17,
18,
24,
30,
31,
25,
32,
33,
26,
21,
29,
21,
22,
23,
22,
35,
23,
36,
27,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
28,
49,
28,
50,
51
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 10,
ltop 6,
lbottom 7,
right 15,
rtop 29,
rbottom 21,
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
},
conformers {
{
x {
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 62619, 10, -4 },
{ 117619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 72619, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 97619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 132619, 10, -4 },
{ 132619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 116793, 10, -4 },
{ 123695, 10, -4 },
{ 123695, 10, -4 },
{ 116793, 10, -4 },
{ 48709, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 2866, 10, -3 },
{ 55783, 10, -4 },
{ 51815, 10, -4 },
{ 43996, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 132619, 10, -4 },
{ 138819, 10, -4 },
{ 132619, 10, -4 },
{ 132619, 10, -4 },
{ 138819, 10, -4 },
{ 132619, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -8106, 10, -4 },
{ -18106, 10, -4 },
{ 1894, 10, -4 },
{ -16767, 10, -4 },
{ -8106, 10, -4 },
{ 8601, 10, -4 },
{ -7493, 10, -4 },
{ 17874, 10, -4 },
{ 5554, 10, -4 },
{ 554, 10, -4 },
{ -8106, 10, -4 },
{ -16767, 10, -4 },
{ 554, 10, -4 },
{ -4446, 10, -4 },
{ 554, 10, -4 },
{ -8106, 10, -4 },
{ 554, 10, -4 },
{ -16767, 10, -4 },
{ 10554, 10, -4 },
{ 18106, 10, -4 },
{ -8106, 10, -4 },
{ 554, 10, -4 },
{ -16767, 10, -4 },
{ -16767, 10, -4 },
{ 554, 10, -4 },
{ -9446, 10, -4 },
{ 5554, 10, -4 },
{ -4446, 10, -4 },
{ 9214, 10, -4 },
{ -18887, 10, -4 },
{ -22872, 10, -4 },
{ 666, 10, -3 },
{ 2674, 10, -4 },
{ -13387, 10, -4 },
{ 5923, 10, -4 },
{ -22136, 10, -4 },
{ 16754, 10, -4 },
{ 1618, 10, -3 },
{ 24, 10, -1 },
{ 20032, 10, -4 },
{ 5923, 10, -4 },
{ -22136, 10, -4 },
{ -22967, 10, -4 },
{ -16767, 10, -4 },
{ -10567, 10, -4 },
{ -5646, 10, -4 },
{ 554, 10, -4 },
{ 6754, 10, -4 },
{ -15646, 10, -4 },
{ 8654, 10, -4 },
{ -7546, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
11,
14,
16,
16,
17,
18,
19,
26,
27
},
aid2 {
14,
19,
17,
18,
26,
22,
23,
22,
23,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 796, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07BB0004000000000000000000000000001600000003060
00000000000058014000001E04104000000C0CC1D80433C183C000029806A4524070E200102502
000888190874C888E032C09591942108689002C8C9EF1888808E10000000000000202000000000
000040000000000000'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 "4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acet
yl]-N,N-diethyl-benzenesulfonamide"
},
{
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 "4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)-1-o
xoethyl]-N,N-diethylbenzenesulfonamide"
},
{
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 "4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-
2-ylidene)acetyl]-N,N-diethylbenzenesulfonamide"
},
{
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 "4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acet
yl]-N,N-diethylbenzenesulfonamide"
},
{
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 "4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)etha
noyl]-N,N-diethyl-benzenesulfonamide"
},
{
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 "4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acet
yl]-N,N-diethyl-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22N4O3S/c1-4-25(5-2)29(27,28)16-12-10-15(11-1
3-16)20(26)17(14-22)21-23-18-8-6-7-9-19(18)24(21)3/h6-13,23H,4-5H2,1-3H3/b21-1
7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SXOVPLIPHKQVKI-HEHNFIMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "410.14126175"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)C(=C2NC3=CC=CC=C3N2C)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)/C(=C/2\NC3=CC=CC=C3N2C)
/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 "2021.05.07"
},
value fval { 102, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.14126175"
}
},
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
}
}
}