PC-Compounds ::= {
{
id {
id cid 72946463
},
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,
75,
76
},
element {
cl,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
40,
40,
40,
41,
41,
41
},
aid2 {
39,
14,
15,
15,
18,
30,
40,
31,
41,
13,
18,
52,
23,
24,
25,
19,
23,
29,
33,
12,
13,
42,
43,
16,
17,
45,
15,
44,
20,
21,
22,
46,
47,
48,
49,
50,
51,
19,
24,
53,
54,
55,
56,
57,
58,
59,
60,
61,
26,
62,
27,
28,
30,
31,
29,
32,
33,
63,
36,
34,
35,
37,
64,
65,
38,
66,
38,
67,
39,
68,
39,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 11,
bottom 15,
below 44,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 23155, 10, -4 },
{ 43958, 10, -4 },
{ 59781, 10, -4 },
{ 37634, 10, -4 },
{ 79929, 10, -4 },
{ 72727, 10, -4 },
{ 51646, 10, -4 },
{ 58457, 10, -4 },
{ 63457, 10, -4 },
{ 58457, 10, -4 },
{ 35823, 10, -4 },
{ 29945, 10, -4 },
{ 45768, 10, -4 },
{ 48025, 10, -4 },
{ 49836, 10, -4 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 47579, 10, -4 },
{ 53457, 10, -4 },
{ 52092, 10, -4 },
{ 3889, 10, -3 },
{ 57161, 10, -4 },
{ 66547, 10, -4 },
{ 50366, 10, -4 },
{ 58457, 10, -4 },
{ 76328, 10, -4 },
{ 49796, 10, -4 },
{ 67117, 10, -4 },
{ 49796, 10, -4 },
{ 8302, 10, -3 },
{ 79418, 10, -4 },
{ 40857, 10, -4 },
{ 67117, 10, -4 },
{ 92801, 10, -4 },
{ 892, 10, -2 },
{ 40857, 10, -4 },
{ 31796, 10, -4 },
{ 95891, 10, -4 },
{ 31796, 10, -4 },
{ 86621, 10, -4 },
{ 75817, 10, -4 },
{ 3025, 10, -3 },
{ 37532, 10, -4 },
{ 51934, 10, -4 },
{ 36111, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 39677, 10, -4 },
{ 36534, 10, -4 },
{ 28349, 10, -4 },
{ 57812, 10, -4 },
{ 57756, 10, -4 },
{ 54614, 10, -4 },
{ 46429, 10, -4 },
{ 41412, 10, -4 },
{ 33226, 10, -4 },
{ 36368, 10, -4 },
{ 54639, 10, -4 },
{ 62825, 10, -4 },
{ 59682, 10, -4 },
{ 4447, 10, -3 },
{ 72486, 10, -4 },
{ 40929, 10, -4 },
{ 72486, 10, -4 },
{ 9695, 10, -3 },
{ 91116, 10, -4 },
{ 40929, 10, -4 },
{ 26439, 10, -4 },
{ 101956, 10, -4 },
{ 82013, 10, -4 },
{ 90769, 10, -4 },
{ 91228, 10, -4 },
{ 81714, 10, -4 },
{ 77733, 10, -4 },
{ 69921, 10, -4 }
},
y {
{ -53169, 10, -4 },
{ 35003, 10, -4 },
{ 27958, 10, -4 },
{ -494, 10, -4 },
{ -31912, 10, -4 },
{ 1972, 10, -4 },
{ 9687, 10, -4 },
{ -22927, 10, -4 },
{ -7539, 10, -4 },
{ -52927, 10, -4 },
{ 16732, 10, -4 },
{ 24822, 10, -4 },
{ 17777, 10, -4 },
{ 44138, 10, -4 },
{ 26913, 10, -4 },
{ 23777, 10, -4 },
{ 33958, 10, -4 },
{ 552, 10, -4 },
{ -7539, 10, -4 },
{ 53274, 10, -4 },
{ 48206, 10, -4 },
{ 40071, 10, -4 },
{ -17049, 10, -4 },
{ -17049, 10, -4 },
{ -32927, 10, -4 },
{ -1497, 10, -3 },
{ -37927, 10, -4 },
{ -37927, 10, -4 },
{ -47927, 10, -4 },
{ -22402, 10, -4 },
{ -546, 10, -3 },
{ -3258, 10, -3 },
{ -47927, 10, -4 },
{ -20322, 10, -4 },
{ -338, 10, -3 },
{ -53274, 10, -4 },
{ -37719, 10, -4 },
{ -10812, 10, -4 },
{ -48135, 10, -4 },
{ -39344, 10, -4 },
{ 11482, 10, -4 },
{ 14014, 10, -4 },
{ 10772, 10, -4 },
{ 18425, 10, -4 },
{ 2547, 10, -3 },
{ 29943, 10, -4 },
{ 23129, 10, -4 },
{ 17611, 10, -4 },
{ 31436, 10, -4 },
{ 39622, 10, -4 },
{ 36479, 10, -4 },
{ 10335, 10, -4 },
{ 50752, 10, -4 },
{ 58938, 10, -4 },
{ 55795, 10, -4 },
{ 5387, 10, -3 },
{ 50727, 10, -4 },
{ 42542, 10, -4 },
{ 34407, 10, -4 },
{ 37549, 10, -4 },
{ 45735, 10, -4 },
{ -18965, 10, -4 },
{ -34827, 10, -4 },
{ -26381, 10, -4 },
{ -51027, 10, -4 },
{ -2493, 10, -3 },
{ 2516, 10, -4 },
{ -59473, 10, -4 },
{ -34598, 10, -4 },
{ -9523, 10, -4 },
{ -43492, 10, -4 },
{ -43951, 10, -4 },
{ -35195, 10, -4 },
{ 9567, 10, -4 },
{ 17379, 10, -4 },
{ 13398, 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,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
13,
19,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32,
34,
35,
36,
37
},
aid2 {
23,
24,
19,
23,
29,
33,
7,
24,
27,
28,
30,
31,
29,
32,
33,
36,
34,
35,
37,
38,
38,
39,
39
}
}
}
}
}
},
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 { 873, 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 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 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 '00000371F07BB8000400000000000000000000000001600000003C60
80000000000000B1FC00001E02100000000D6EC19F263FDEF7CC1400A80337F77C0082882D3737
A009D8A1BE7ED88E6FFAC5FBFB9734A86FD617D8E8E798E0AC0E04000008020A00000800001004
140000000000000000'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 "tert-butyl
(2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]
amino]-4-methyl-pentanoate"
},
{
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-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl
)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid tert-butyl 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 "tert-butyl
(2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-
carbonyl]amino]-4-methylpentanoate"
},
{
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 "tert-butyl
(2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbony
l]amino]-4-methylpentanoate"
},
{
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 "tert-butyl
(2S)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazol-4-yl]ca
rbonylamino]-4-methyl-pentanoate"
},
{
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)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)im
idazole-4-carbonyl]amino]-4-methyl-valeric acid tert-butyl 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/C31H35ClN4O5/c1-18(2)15-22(30(38)41-31(3,4)5)35-2
9(37)23-17-36(24-13-14-33-21-16-19(32)11-12-20(21)24)28(34-23)27-25(39-6)9-8-1
0-26(27)40-7/h8-14,16-18,22H,15H2,1-7H3,(H,35,37)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QHCXBYPCBMKLGQ-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 64, 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 "578.2295979"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H35ClN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "579.1"
},
{
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)CC(C(=O)OC(C)(C)C)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC
)C3=C4C=CC(=CC4=NC=C3)Cl"
},
{
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[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2
OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl"
},
{
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 { 105, 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 "578.2295979"
}
},
count {
heavy-atom 41,
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
}
}
}