PC-Compounds ::= {
{
id {
id cid 51515584
},
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
},
element {
s,
o,
o,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
16,
25,
14,
17,
9,
14,
36,
11,
17,
18,
7,
19,
23,
8,
26,
10,
12,
13,
15,
34,
35,
14,
16,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
20,
19,
21,
22,
47,
48,
24,
49,
27,
50,
28,
51,
26,
30,
25,
52,
53,
31,
29,
54,
29,
55,
56,
32,
57,
33,
58,
33,
59,
60
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 14,
bottom 16,
below 37,
parity clockwise,
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
},
conformers {
{
x {
{ 59955, 10, -4 },
{ 4982, 10, -3 },
{ 72962, 10, -4 },
{ 46249, 10, -4 },
{ 6939, 10, -3 },
{ 53392, 10, -4 },
{ 59228, 10, -4 },
{ 53392, 10, -4 },
{ 36464, 10, -4 },
{ 26678, 10, -4 },
{ 62712, 10, -4 },
{ 34401, 10, -4 },
{ 38526, 10, -4 },
{ 52927, 10, -4 },
{ 2, 10, 0 },
{ 65819, 10, -4 },
{ 66284, 10, -4 },
{ 79176, 10, -4 },
{ 56499, 10, -4 },
{ 75335, 10, -4 },
{ 82282, 10, -4 },
{ 85854, 10, -4 },
{ 4393, 10, -3 },
{ 75352, 10, -4 },
{ 65847, 10, -4 },
{ 4393, 10, -3 },
{ 92067, 10, -4 },
{ 95639, 10, -4 },
{ 98746, 10, -4 },
{ 3527, 10, -3 },
{ 3527, 10, -3 },
{ 2661, 10, -3 },
{ 2661, 10, -3 },
{ 21415, 10, -4 },
{ 28991, 10, -4 },
{ 48175, 10, -4 },
{ 60786, 10, -4 },
{ 40468, 10, -4 },
{ 33123, 10, -4 },
{ 28335, 10, -4 },
{ 32459, 10, -4 },
{ 39804, 10, -4 },
{ 44592, 10, -4 },
{ 24615, 10, -4 },
{ 15859, 10, -4 },
{ 15385, 10, -4 },
{ 56293, 10, -4 },
{ 50361, 10, -4 },
{ 80344, 10, -4 },
{ 78142, 10, -4 },
{ 83928, 10, -4 },
{ 80374, 10, -4 },
{ 63941, 10, -4 },
{ 93993, 10, -4 },
{ 9978, 10, -3 },
{ 104812, 10, -4 },
{ 3527, 10, -3 },
{ 3527, 10, -3 },
{ 2124, 10, -3 },
{ 2124, 10, -3 }
},
y {
{ 28044, 10, -4 },
{ -1129, 10, -4 },
{ -13953, 10, -4 },
{ 1582, 10, -3 },
{ 2996, 10, -4 },
{ -18077, 10, -4 },
{ -26124, 10, -4 },
{ -34172, 10, -4 },
{ 13757, 10, -4 },
{ 11695, 10, -4 },
{ 10439, 10, -4 },
{ 23542, 10, -4 },
{ 3972, 10, -4 },
{ 8377, 10, -4 },
{ 19138, 10, -4 },
{ 19944, 10, -4 },
{ -651, 10, -3 },
{ 5058, 10, -4 },
{ -8572, 10, -4 },
{ 23018, 10, -4 },
{ 14563, 10, -4 },
{ -2385, 10, -4 },
{ -21124, 10, -4 },
{ 33018, 10, -4 },
{ 36124, 10, -4 },
{ -31124, 10, -4 },
{ 16625, 10, -4 },
{ -323, 10, -4 },
{ 9182, 10, -4 },
{ -16124, 10, -4 },
{ -36124, 10, -4 },
{ -21124, 10, -4 },
{ -31124, 10, -4 },
{ 8419, 10, -4 },
{ 5943, 10, -4 },
{ 21713, 10, -4 },
{ 4545, 10, -4 },
{ 24821, 10, -4 },
{ 29609, 10, -4 },
{ 22264, 10, -4 },
{ 2694, 10, -4 },
{ -2094, 10, -4 },
{ 5251, 10, -4 },
{ 23279, 10, -4 },
{ 23753, 10, -4 },
{ 14998, 10, -4 },
{ -2375, 10, -4 },
{ -7698, 10, -4 },
{ 19365, 10, -4 },
{ 19178, 10, -4 },
{ -8278, 10, -4 },
{ 36653, 10, -4 },
{ 42024, 10, -4 },
{ 22518, 10, -4 },
{ -4938, 10, -4 },
{ 10461, 10, -4 },
{ -9924, 10, -4 },
{ -42324, 10, -4 },
{ -18024, 10, -4 },
{ -34224, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
8,
11,
16,
18,
18,
20,
21,
22,
23,
23,
24,
26,
27,
28,
30,
31,
32
},
aid2 {
16,
25,
7,
23,
8,
26,
5,
20,
21,
22,
24,
27,
28,
26,
30,
25,
31,
29,
29,
32,
33,
33
}
}
}
}
}
},
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 { 684, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 8
},
{
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
0000000000005801FC00001E04180000000CA8C5D604B2C1B3C80008AE0125725400830484219A
1058D839B874980860B2E095B1942008609600E8C8071808000800000000000000200000000000
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 "(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(1,1-dim
ethylpropyl)-2-(2-thienyl)acetamide"
},
{
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 "(2S)-2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]anilino)-N-(2-m
ethylbutan-2-yl)-2-thiophen-2-ylacetamide"
},
{
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 "(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anili
no)-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide"
},
{
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 "(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methy
lbutan-2-yl)-2-thiophen-2-ylacetamide"
},
{
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 "(2S)-2-[2-(benzotriazol-1-yl)ethanoyl-phenyl-amino]-N-(2-m
ethylbutan-2-yl)-2-thiophen-2-yl-ethanamide"
},
{
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 "(2S)-N-tert-amyl-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino
)-2-(2-thienyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H27N5O2S/c1-4-25(2,3)26-24(32)23(21-15-10-16-3
3-21)30(18-11-6-5-7-12-18)22(31)17-29-20-14-9-8-13-19(20)27-28-29/h5-16,23H,4,
17H2,1-3H3,(H,26,32)/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKAPGNFQEBRHLE-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "461.18854629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27N5O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)(C)NC(=O)C(C1=CC=CS1)N(C2=CC=CC=C2)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 "CCC(C)(C)NC(=O)[C@@H](C1=CC=CS1)N(C2=CC=CC=C2)C(=O)CN3C4=C
C=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 { 108, 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 "461.18854629"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}