PC-Compounds ::= {
{
id {
id cid 46861526
},
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,
72,
73,
74
},
element {
s,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31,
32,
32,
33,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
23,
27,
14,
20,
35,
40,
40,
13,
19,
20,
12,
14,
42,
9,
21,
26,
11,
30,
40,
63,
31,
16,
17,
18,
14,
15,
41,
22,
23,
43,
44,
45,
46,
47,
48,
49,
50,
51,
24,
25,
21,
52,
53,
27,
54,
55,
28,
56,
29,
57,
31,
32,
58,
30,
59,
30,
60,
34,
36,
61,
35,
38,
39,
62,
37,
66,
64,
65,
37,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 14,
bottom 15,
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,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 59237, 10, -4 },
{ 43211, 10, -4 },
{ 66353, 10, -4 },
{ 118385, 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 },
{ 75673, 10, -4 },
{ 79244, 10, -4 },
{ 3732, 10, -3 },
{ 68742, 10, -4 },
{ 85458, 10, -4 },
{ 8903, 10, -3 },
{ 92136, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 134848, 10, -4 },
{ 2866, 10, -3 },
{ 125063, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 141527, 10, -4 },
{ 137955, 10, -4 },
{ 1086, 10, -2 },
{ 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 },
{ 71532, 10, -4 },
{ 77318, 10, -4 },
{ 73765, 10, -4 },
{ 87384, 10, -4 },
{ 9317, 10, -3 },
{ 2866, 10, -3 },
{ 140915, 10, -4 },
{ 103847, 10, -4 },
{ 1198, 10, -2 },
{ 127376, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 136912, 10, -4 },
{ 145667, 10, -4 },
{ 146141, 10, -4 },
{ 143848, 10, -4 },
{ 139881, 10, -4 },
{ 132062, 10, -4 }
},
y {
{ 36124, 10, -4 },
{ -1129, 10, -4 },
{ -13953, 10, -4 },
{ 5864, 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 },
{ 14563, 10, -4 },
{ -2385, 10, -4 },
{ -21124, 10, -4 },
{ 33018, 10, -4 },
{ 16625, 10, -4 },
{ -323, 10, -4 },
{ 9182, 10, -4 },
{ -31124, 10, -4 },
{ -16124, 10, -4 },
{ 483, 10, -4 },
{ -36124, 10, -4 },
{ -1579, 10, -4 },
{ -21124, 10, -4 },
{ -31124, 10, -4 },
{ -696, 10, -3 },
{ 9988, 10, -4 },
{ 3801, 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 },
{ 19178, 10, -4 },
{ -8278, 10, -4 },
{ 36653, 10, -4 },
{ 22518, 10, -4 },
{ -4938, 10, -4 },
{ -9924, 10, -4 },
{ 1761, 10, -4 },
{ 17138, 10, -4 },
{ -4856, 10, -4 },
{ -7332, 10, -4 },
{ -42324, 10, -4 },
{ -18024, 10, -4 },
{ -34224, 10, -4 },
{ -11101, 10, -4 },
{ -11575, 10, -4 },
{ -282, 10, -3 },
{ 8062, 10, -4 },
{ 15881, 10, -4 },
{ 11914, 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
},
aid1 {
1,
1,
8,
8,
9,
11,
13,
15,
15,
19,
19,
22,
24,
25,
26,
26,
28,
29,
31,
32,
34,
36
},
aid2 {
23,
27,
9,
26,
11,
31,
14,
22,
23,
24,
25,
27,
28,
29,
31,
32,
30,
30,
34,
36,
37,
37
}
}
}
}
}
},
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 { 875, 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 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 11
},
{
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 '00000371F07BB8004000000000000000000000000001624000003060
0000000000005801FC00001E04180000000DA8E5DE06B2C9B3C80408AE0325725C00830484219A
1058D839B874990860B2E095B19C2008609600E8C8071800000A00008000000000200001000000
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 "isobutyl
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-(3-thienyl)e
thyl]amino]phenyl]carbamate"
},
{
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]carbamic acid 2-methylpropyl ester"
},
{
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 "2-methylpropyl
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-
1-thiophen-3-ylethyl]amino]phenyl]carbamate"
},
{
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 "2-methylpropyl
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-y
lethyl]amino]phenyl]carbamate"
},
{
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 "2-methylpropyl
N-[4-[2-(benzotriazol-1-yl)ethanoyl-[2-(tert-butylamino)-2-oxidanylidene-1-th
iophen-3-yl-ethyl]amino]phenyl]carbamate"
},
{
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]carbamic acid isobutyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H34N6O4S/c1-19(2)17-39-28(38)30-21-10-12-22(13
-11-21)35(25(36)16-34-24-9-7-6-8-23(24)32-33-34)26(20-14-15-40-18-20)27(37)31-
29(3,4)5/h6-15,18-19,26H,16-17H2,1-5H3,(H,30,38)(H,31,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SHCNGYWDKRQJSZ-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 { 49, 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 "562.23622476"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H34N6O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "562.7"
},
{
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)COC(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=
O)CN3C4=CC=CC=C4N=N3"
},
{
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)COC(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=
O)CN3C4=CC=CC=C4N=N3"
},
{
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 { 147, 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 "562.23622476"
}
},
count {
heavy-atom 40,
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
}
}
}