PC-Compounds ::= {
{
id {
id cid 40995862
},
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
},
element {
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
9,
10,
16,
25,
30,
26,
31,
10,
11,
16,
8,
10,
24,
29,
9,
12,
14,
17,
32,
33,
15,
19,
14,
15,
20,
34,
35,
18,
23,
24,
21,
22,
36,
37,
38,
39,
40,
41,
26,
42,
25,
43,
28,
44,
45,
27,
27,
46,
29,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 71279, 10, -4 },
{ 55443, 10, -4 },
{ 56279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 76279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 71279, 10, -4 },
{ 86279, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 91279, 10, -4 },
{ 76279, 10, -4 },
{ 61279, 10, -4 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 71279, 10, -4 },
{ 61279, 10, -4 },
{ 116279, 10, -4 },
{ 116279, 10, -4 },
{ 81028, 10, -4 },
{ 81028, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 88179, 10, -4 },
{ 88179, 10, -4 },
{ 82479, 10, -4 },
{ 58179, 10, -4 },
{ 112479, 10, -4 },
{ 74379, 10, -4 },
{ 58179, 10, -4 },
{ 116279, 10, -4 },
{ 122479, 10, -4 },
{ 116279, 10, -4 },
{ 116279, 10, -4 },
{ 122479, 10, -4 },
{ 116279, 10, -4 }
},
y {
{ -12377, 10, -4 },
{ -21651, 10, -4 },
{ -30311, 10, -4 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ 3717, 10, -4 },
{ 21651, 10, -4 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ 567, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ 67, 10, -3 },
{ -1299, 10, -3 },
{ 1299, 10, -3 },
{ -1299, 10, -3 },
{ 1567, 10, -3 },
{ -1433, 10, -3 },
{ -433, 10, -3 },
{ -21651, 10, -4 },
{ 21651, 10, -4 },
{ 1299, 10, -3 },
{ -21651, 10, -4 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ 30311, 10, -4 },
{ 30311, 10, -4 },
{ -30311, 10, -4 },
{ 433, 10, -3 },
{ 345, 10, -4 },
{ 8315, 10, -4 },
{ -2053, 10, -3 },
{ 377, 10, -3 },
{ 1567, 10, -3 },
{ 2187, 10, -3 },
{ 1567, 10, -3 },
{ -8961, 10, -4 },
{ -1743, 10, -3 },
{ -197, 10, -2 },
{ 1039, 10, -4 },
{ -2702, 10, -3 },
{ 21651, 10, -4 },
{ 7621, 10, -4 },
{ -1299, 10, -3 },
{ 3568, 10, -3 },
{ 3568, 10, -3 },
{ -36511, 10, -4 },
{ -30311, 10, -4 },
{ -24111, 10, -4 },
{ -187, 10, -3 },
{ 433, 10, -3 },
{ 1053, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
7,
8,
8,
9,
12,
13,
13,
17,
17,
18,
18,
21,
22,
23,
25,
26,
28
},
aid2 {
9,
10,
8,
10,
24,
29,
9,
12,
14,
15,
14,
15,
23,
24,
21,
22,
26,
25,
28,
27,
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 { 597, 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 6
},
{
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 '00000371E07B30004000000000000000000000000001600000003C60
8000000000005801FC00001E04000000000C0CC1DE063FD7B3081408AC033577740083F8A9752A
3849D83D3E6CD88C27F2E4FD9B8431286DC717C8E9A7BAE85C8E08000388000201001000071000
040200000000000000'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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-
pyridylmethyl)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 "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-
pyridinylmethyl)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 "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethox
y-N-(pyridin-3-ylmethyl)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 "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(py
ridin-3-ylmethyl)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 "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(py
ridin-3-ylmethyl)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 "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-
pyridylmethyl)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/C24H23N3O3S/c1-15-8-16(2)22-21(9-15)31-24(26-22)2
7(14-17-6-5-7-25-13-17)23(28)18-10-19(29-3)12-20(11-18)30-4/h5-13H,14H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AXMQSHMYTCABJS-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 { 48, 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 "433.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "433.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C2C(=C1)SC(=N2)N(CC3=CN=CC=C3)C(=O)C4=CC(=CC(=C4)O
C)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C2C(=C1)SC(=N2)N(CC3=CN=CC=C3)C(=O)C4=CC(=CC(=C4)O
C)OC)C"
},
{
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 { 928, 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 "433.14601278"
}
},
count {
heavy-atom 31,
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
}
}
}