PC-Compounds ::= {
{
id {
id cid 3185163
},
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
},
element {
cl,
o,
o,
n,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
32,
18,
23,
11,
18,
49,
17,
22,
23,
7,
21,
28,
20,
9,
24,
29,
10,
33,
12,
13,
38,
14,
39,
40,
15,
41,
42,
16,
43,
44,
16,
45,
46,
47,
48,
18,
19,
50,
20,
21,
25,
51,
26,
27,
24,
52,
53,
54,
55,
56,
30,
57,
31,
58,
59,
60,
61,
33,
34,
32,
62,
32,
63,
35,
36,
64,
37,
65,
37,
66,
67
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 5,
top 18,
bottom 19,
below 50,
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
},
conformers {
{
x {
{ 111637, 10, -4 },
{ 52927, 10, -4 },
{ 76069, 10, -4 },
{ 49355, 10, -4 },
{ 72497, 10, -4 },
{ 78458, 10, -4 },
{ 68953, 10, -4 },
{ 56499, 10, -4 },
{ 62335, 10, -4 },
{ 56499, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 65819, 10, -4 },
{ 56034, 10, -4 },
{ 68925, 10, -4 },
{ 63062, 10, -4 },
{ 78441, 10, -4 },
{ 82282, 10, -4 },
{ 6939, 10, -3 },
{ 59605, 10, -4 },
{ 53062, 10, -4 },
{ 88961, 10, -4 },
{ 85389, 10, -4 },
{ 86559, 10, -4 },
{ 47037, 10, -4 },
{ 98746, 10, -4 },
{ 95174, 10, -4 },
{ 101852, 10, -4 },
{ 47037, 10, -4 },
{ 38376, 10, -4 },
{ 38376, 10, -4 },
{ 29716, 10, -4 },
{ 29716, 10, -4 },
{ 43711, 10, -4 },
{ 38155, 10, -4 },
{ 30579, 10, -4 },
{ 36669, 10, -4 },
{ 42602, 10, -4 },
{ 22901, 10, -4 },
{ 16968, 10, -4 },
{ 21415, 10, -4 },
{ 28991, 10, -4 },
{ 14531, 10, -4 },
{ 16174, 10, -4 },
{ 51281, 10, -4 },
{ 63893, 10, -4 },
{ 83451, 10, -4 },
{ 594, 10, -2 },
{ 53467, 10, -4 },
{ 53072, 10, -4 },
{ 46861, 10, -4 },
{ 53051, 10, -4 },
{ 87034, 10, -4 },
{ 81248, 10, -4 },
{ 90194, 10, -4 },
{ 91581, 10, -4 },
{ 82923, 10, -4 },
{ 102886, 10, -4 },
{ 971, 10, -2 },
{ 38376, 10, -4 },
{ 38376, 10, -4 },
{ 24347, 10, -4 },
{ 24347, 10, -4 }
},
y {
{ 9866, 10, -4 },
{ -2507, 10, -4 },
{ -15331, 10, -4 },
{ 14441, 10, -4 },
{ 1617, 10, -4 },
{ 31639, 10, -4 },
{ 34746, 10, -4 },
{ -19456, 10, -4 },
{ -27503, 10, -4 },
{ -3555, 10, -3 },
{ 12379, 10, -4 },
{ 19822, 10, -4 },
{ 2874, 10, -4 },
{ 1776, 10, -3 },
{ 811, 10, -4 },
{ 8254, 10, -4 },
{ 906, 10, -3 },
{ 6998, 10, -4 },
{ 18565, 10, -4 },
{ 26666, 10, -4 },
{ 21639, 10, -4 },
{ 3679, 10, -4 },
{ -7888, 10, -4 },
{ -995, 10, -3 },
{ 26683, 10, -4 },
{ -3764, 10, -4 },
{ 13184, 10, -4 },
{ 37503, 10, -4 },
{ -22503, 10, -4 },
{ -1702, 10, -4 },
{ 15247, 10, -4 },
{ 7804, 10, -4 },
{ -32503, 10, -4 },
{ -17503, 10, -4 },
{ -37503, 10, -4 },
{ -22503, 10, -4 },
{ -32503, 10, -4 },
{ 7764, 10, -4 },
{ 23098, 10, -4 },
{ 25574, 10, -4 },
{ -3323, 10, -4 },
{ 2, 10, -1 },
{ 23956, 10, -4 },
{ 18633, 10, -4 },
{ -2465, 10, -4 },
{ -4941, 10, -4 },
{ 11175, 10, -4 },
{ 3375, 10, -4 },
{ 20334, 10, -4 },
{ 3167, 10, -4 },
{ 17986, 10, -4 },
{ -3754, 10, -4 },
{ -9077, 10, -4 },
{ 32883, 10, -4 },
{ 26694, 10, -4 },
{ 20483, 10, -4 },
{ -9657, 10, -4 },
{ 17799, 10, -4 },
{ 32481, 10, -4 },
{ 41138, 10, -4 },
{ 42525, 10, -4 },
{ -6316, 10, -4 },
{ 2114, 10, -3 },
{ -11303, 10, -4 },
{ -43703, 10, -4 },
{ -19403, 10, -4 },
{ -35603, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
8,
9,
10,
17,
19,
19,
22,
22,
26,
27,
29,
29,
30,
31,
33,
34,
35,
36
},
aid2 {
7,
21,
20,
9,
29,
10,
33,
18,
20,
21,
26,
27,
30,
31,
33,
34,
32,
32,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 789, 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 7
},
{
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 '00000371E07BB000040000000000000000000000000162C000003060
C000000000005801FC00001E02180000000C2AC19E243EC0B3C80000AA03357754009204043197
0018D8A1B876980860B2C1D7F194A408609E00C8C8071C00000A00004000000000200000800000
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 "2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloro-anilino)-N-cyc
lohexyl-2-(1,3-dimethylpyrazol-4-yl)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 "2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-chloroanilino)-N-
cyclohexyl-2-(1,3-dimethyl-4-pyrazolyl)acetamide"
},
{
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-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)
-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide"
},
{
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-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cycl
ohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide"
},
{
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-[2-(benzotriazol-1-yl)ethanoyl-(4-chlorophenyl)amino]-N-
cyclohexyl-2-(1,3-dimethylpyrazol-4-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 "2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloro-anilino)-N-cyc
lohexyl-2-(1,3-dimethylpyrazol-4-yl)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/C27H30ClN7O2/c1-18-22(16-33(2)31-18)26(27(37)29-2
0-8-4-3-5-9-20)35(21-14-12-19(28)13-15-21)25(36)17-34-24-11-7-6-10-23(24)30-32
-34/h6-7,10-16,20,26H,3-5,8-9,17H2,1-2H3,(H,29,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WWDZTXSMPNQQPM-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 { 45, 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 "519.2149509"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H30ClN7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)Cl)C(=O)CN4C5=C
C=CC=C5N=N4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)Cl)C(=O)CN4C5=C
C=CC=C5N=N4)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 979, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "519.2149509"
}
},
count {
heavy-atom 37,
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
}
}
}