PC-Compounds ::= {
{
id {
id cid 46861520
},
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,
68,
69,
70,
71
},
element {
s,
o,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
22,
26,
13,
19,
35,
12,
18,
19,
11,
13,
43,
8,
20,
25,
10,
29,
35,
63,
30,
15,
16,
17,
13,
14,
42,
21,
22,
44,
45,
46,
47,
48,
49,
50,
51,
52,
23,
24,
20,
53,
54,
26,
55,
56,
27,
57,
28,
58,
30,
31,
59,
29,
60,
29,
61,
32,
33,
62,
34,
64,
34,
65,
66,
36,
37,
38,
39,
67,
40,
68,
41,
69,
41,
70,
71
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 13,
bottom 14,
below 42,
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,
68,
69,
70,
71
},
conformers {
{
x {
{ 59237, 10, -4 },
{ 43211, 10, -4 },
{ 66353, 10, -4 },
{ 105493, 10, -4 },
{ 62781, 10, -4 },
{ 39639, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 101921, 10, -4 },
{ 46783, 10, -4 },
{ 29854, 10, -4 },
{ 56103, 10, -4 },
{ 46318, 10, -4 },
{ 59209, 10, -4 },
{ 20069, 10, -4 },
{ 27792, 10, -4 },
{ 31916, 10, -4 },
{ 72566, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 68725, 10, -4 },
{ 53345, 10, -4 },
{ 79244, 10, -4 },
{ 75673, 10, -4 },
{ 3732, 10, -3 },
{ 68742, 10, -4 },
{ 8903, 10, -3 },
{ 85458, 10, -4 },
{ 92136, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 1086, 10, -2 },
{ 118385, 10, -4 },
{ 121491, 10, -4 },
{ 125063, 10, -4 },
{ 131276, 10, -4 },
{ 134848, 10, -4 },
{ 137955, 10, -4 },
{ 62169, 10, -4 },
{ 41565, 10, -4 },
{ 1879, 10, -3 },
{ 14002, 10, -4 },
{ 21348, 10, -4 },
{ 33859, 10, -4 },
{ 26513, 10, -4 },
{ 21725, 10, -4 },
{ 2585, 10, -3 },
{ 33195, 10, -4 },
{ 37983, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 73735, 10, -4 },
{ 47145, 10, -4 },
{ 77318, 10, -4 },
{ 71532, 10, -4 },
{ 73765, 10, -4 },
{ 9317, 10, -3 },
{ 87384, 10, -4 },
{ 2866, 10, -3 },
{ 103847, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 117351, 10, -4 },
{ 123137, 10, -4 },
{ 133203, 10, -4 },
{ 138989, 10, -4 },
{ 144022, 10, -4 }
},
y {
{ 36124, 10, -4 },
{ -1129, 10, -4 },
{ -13953, 10, -4 },
{ -5704, 10, -4 },
{ 2996, 10, -4 },
{ 1582, 10, -3 },
{ -18077, 10, -4 },
{ -26124, 10, -4 },
{ 11244, 10, -4 },
{ -34172, 10, -4 },
{ 13757, 10, -4 },
{ 10439, 10, -4 },
{ 8377, 10, -4 },
{ 19944, 10, -4 },
{ 11695, 10, -4 },
{ 23542, 10, -4 },
{ 3972, 10, -4 },
{ 5058, 10, -4 },
{ -651, 10, -3 },
{ -8572, 10, -4 },
{ 23018, 10, -4 },
{ 28044, 10, -4 },
{ -2385, 10, -4 },
{ 14563, 10, -4 },
{ -21124, 10, -4 },
{ 33018, 10, -4 },
{ -323, 10, -4 },
{ 16625, 10, -4 },
{ 9182, 10, -4 },
{ -31124, 10, -4 },
{ -16124, 10, -4 },
{ -36124, 10, -4 },
{ -21124, 10, -4 },
{ -31124, 10, -4 },
{ 3801, 10, -4 },
{ 5864, 10, -4 },
{ 15369, 10, -4 },
{ -1579, 10, -4 },
{ 17431, 10, -4 },
{ 483, 10, -4 },
{ 9988, 10, -4 },
{ 11717, 10, -4 },
{ 21713, 10, -4 },
{ 17762, 10, -4 },
{ 10417, 10, -4 },
{ 5628, 10, -4 },
{ 24821, 10, -4 },
{ 29609, 10, -4 },
{ 22264, 10, -4 },
{ 2694, 10, -4 },
{ -2094, 10, -4 },
{ 5251, 10, -4 },
{ -2375, 10, -4 },
{ -7698, 10, -4 },
{ 19365, 10, -4 },
{ 28055, 10, -4 },
{ -8278, 10, -4 },
{ 19178, 10, -4 },
{ 36653, 10, -4 },
{ -4938, 10, -4 },
{ 22518, 10, -4 },
{ -9924, 10, -4 },
{ 17138, 10, -4 },
{ -42324, 10, -4 },
{ -18024, 10, -4 },
{ -34224, 10, -4 },
{ 19984, 10, -4 },
{ -7473, 10, -4 },
{ 23324, 10, -4 },
{ -4132, 10, -4 },
{ 11266, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
10,
12,
14,
14,
18,
18,
21,
23,
24,
25,
25,
27,
28,
30,
31,
32,
33,
36,
36,
37,
38,
39,
40
},
aid2 {
22,
26,
8,
25,
10,
30,
13,
21,
22,
23,
24,
26,
27,
28,
30,
31,
29,
29,
32,
33,
34,
34,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 914, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 9
},
{
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 '00000371E07BB0004000000000000000000000000001624000003060
C000000000005801FC00001E04180000000CA8C5DE04B2C1B3C80008AE0325725400830484259A
1058D839B874D80860B2E095B1942108609600E8C9871888008E00008000000000200001000000
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 "N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2
-oxo-1-(3-thienyl)ethyl]amino]phenyl]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 "N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-[2-(tert-butylamin
o)-2-oxo-1-(3-thiophenyl)ethyl]amino]phenyl]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-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert
-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]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-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2
-oxo-1-thiophen-3-ylethyl]amino]phenyl]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 "N-[4-[2-(benzotriazol-1-yl)ethanoyl-[2-(tert-butylamino)-2
-oxidanylidene-1-thiophen-3-yl-ethyl]amino]phenyl]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-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2
-keto-1-(3-thienyl)ethyl]amino]phenyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H30N6O3S/c1-31(2,3)33-30(40)28(22-17-18-41-20-
22)37(27(38)19-36-26-12-8-7-11-25(26)34-35-36)24-15-13-23(14-16-24)32-29(39)21
-9-5-4-6-10-21/h4-18,20,28H,19H2,1-3H3,(H,32,39)(H,33,40)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XFLHJYVKSDUBNG-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 { 48, 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 "566.21001001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H30N6O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3
)C(=O)CN4C5=CC=CC=C5N=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3
)C(=O)CN4C5=CC=CC=C5N=N4"
},
{
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 { 138, 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 "566.21001001"
}
},
count {
heavy-atom 41,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}