PC-Compounds ::= {
{
id {
id cid 16759261
},
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
o,
o,
o,
o,
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,
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,
5,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
27,
27,
27,
32,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
52,
53,
54,
54,
54
},
aid2 {
30,
33,
25,
26,
28,
29,
31,
33,
51,
54,
51,
19,
26,
33,
25,
28,
35,
29,
31,
36,
30,
39,
16,
17,
19,
55,
16,
18,
21,
56,
23,
20,
25,
57,
22,
29,
58,
27,
30,
21,
28,
59,
60,
61,
24,
31,
62,
24,
26,
32,
63,
34,
64,
65,
66,
67,
68,
37,
38,
40,
41,
42,
43,
44,
69,
45,
70,
51,
71,
72,
46,
73,
47,
74,
48,
75,
49,
76,
50,
77,
50,
78,
52,
79,
52,
80,
53,
81,
53,
82,
83,
84,
85,
86,
87,
88
},
order {
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 16,
top 17,
bottom 19,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 16,
top 18,
bottom 21,
below 56,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 20,
bottom 25,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 29,
bottom 22,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 27,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 21,
bottom 28,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 18,
top 31,
bottom 24,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 32,
bottom 23,
below 63,
parity counterclockwise,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 49963, 10, -4 },
{ 57882, 10, -4 },
{ 74917, 10, -4 },
{ 88284, 10, -4 },
{ 113272, 10, -4 },
{ 113746, 10, -4 },
{ 52797, 10, -4 },
{ 29992, 10, -4 },
{ 29283, 10, -4 },
{ 65857, 10, -4 },
{ 71719, 10, -4 },
{ 11619, 10, -3 },
{ 53073, 10, -4 },
{ 75038, 10, -4 },
{ 92358, 10, -4 },
{ 83698, 10, -4 },
{ 75038, 10, -4 },
{ 100953, 10, -4 },
{ 65938, 10, -4 },
{ 83698, 10, -4 },
{ 92358, 10, -4 },
{ 101087, 10, -4 },
{ 83859, 10, -4 },
{ 9263, 10, -3 },
{ 67668, 10, -4 },
{ 74878, 10, -4 },
{ 66015, 10, -4 },
{ 81606, 10, -4 },
{ 110295, 10, -4 },
{ 56106, 10, -4 },
{ 110511, 10, -4 },
{ 9295, 10, -3 },
{ 55977, 10, -4 },
{ 57393, 10, -4 },
{ 66719, 10, -4 },
{ 126189, 10, -4 },
{ 48695, 10, -4 },
{ 5747, 10, -3 },
{ 44624, 10, -4 },
{ 56719, 10, -4 },
{ 71719, 10, -4 },
{ 131071, 10, -4 },
{ 131306, 10, -4 },
{ 40073, 10, -4 },
{ 48849, 10, -4 },
{ 51719, 10, -4 },
{ 66719, 10, -4 },
{ 14107, 10, -3 },
{ 141305, 10, -4 },
{ 4015, 10, -3 },
{ 34633, 10, -4 },
{ 56719, 10, -4 },
{ 146187, 10, -4 },
{ 2, 10, 0 },
{ 82399, 10, -4 },
{ 99717, 10, -4 },
{ 67268, 10, -4 },
{ 10179, 10, -3 },
{ 90568, 10, -4 },
{ 98464, 10, -4 },
{ 94479, 10, -4 },
{ 102153, 10, -4 },
{ 98086, 10, -4 },
{ 72112, 10, -4 },
{ 6818, 10, -3 },
{ 86753, 10, -4 },
{ 93148, 10, -4 },
{ 99146, 10, -4 },
{ 48647, 10, -4 },
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{ 77919, 10, -4 },
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{ 3468, 10, -3 },
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{ 45519, 10, -4 },
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{ 144477, 10, -4 },
{ 34805, 10, -4 },
{ 53619, 10, -4 },
{ 152387, 10, -4 },
{ 20254, 10, -4 },
{ 13805, 10, -4 },
{ 19746, 10, -4 }
},
y {
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{ 409, 10, -3 },
{ -41211, 10, -4 },
{ 21643, 10, -4 },
{ -2771, 10, -4 },
{ -37739, 10, -4 },
{ -38582, 10, -4 },
{ 11809, 10, -4 },
{ -5498, 10, -4 },
{ -26003, 10, -4 },
{ 1523, 10, -3 },
{ -20219, 10, -4 },
{ -2808, 10, -4 },
{ -10518, 10, -4 },
{ -10518, 10, -4 },
{ -15518, 10, -4 },
{ -518, 10, -4 },
{ -15466, 10, -4 },
{ -15587, 10, -4 },
{ 4482, 10, -4 },
{ -518, 10, -4 },
{ -25382, 10, -4 },
{ -25934, 10, -4 },
{ -30561, 10, -4 },
{ 6152, 10, -4 },
{ -31211, 10, -4 },
{ -5587, 10, -4 },
{ 142, 10, -2 },
{ -12317, 10, -4 },
{ -12337, 10, -4 },
{ -28277, 10, -4 },
{ -40556, 10, -4 },
{ -29101, 10, -4 },
{ -521, 10, -4 },
{ 2389, 10, -3 },
{ -20083, 10, -4 },
{ -5454, 10, -4 },
{ 9479, 10, -4 },
{ 2542, 10, -4 },
{ 2389, 10, -3 },
{ 32551, 10, -4 },
{ -11356, 10, -4 },
{ -28675, 10, -4 },
{ -387, 10, -4 },
{ 14546, 10, -4 },
{ 32551, 10, -4 },
{ 41211, 10, -4 },
{ -11221, 10, -4 },
{ -2854, 10, -3 },
{ 9613, 10, -4 },
{ 2952, 10, -4 },
{ 41211, 10, -4 },
{ -19812, 10, -4 },
{ 12218, 10, -4 },
{ -6268, 10, -4 },
{ -6264, 10, -4 },
{ -3966, 10, -4 },
{ -7008, 10, -4 },
{ 9487, 10, -4 },
{ -1595, 10, -4 },
{ 5308, 10, -4 },
{ -33815, 10, -4 },
{ -33505, 10, -4 },
{ -6711, 10, -4 },
{ 222, 10, -4 },
{ -40754, 10, -4 },
{ -46753, 10, -4 },
{ -40358, 10, -4 },
{ -11654, 10, -4 },
{ 12538, 10, -4 },
{ 6329, 10, -4 },
{ -3376, 10, -4 },
{ 18521, 10, -4 },
{ 32551, 10, -4 },
{ -6029, 10, -4 },
{ -34086, 10, -4 },
{ -3446, 10, -4 },
{ 20746, 10, -4 },
{ 32551, 10, -4 },
{ 4658, 10, -3 },
{ -581, 10, -3 },
{ -33866, 10, -4 },
{ 12754, 10, -4 },
{ 4658, 10, -3 },
{ -19728, 10, -4 },
{ 18413, 10, -4 },
{ 12472, 10, -4 },
{ 6023, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
17,
18,
19,
20,
22,
24,
34,
34,
35,
35,
36,
36,
37,
38,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
aid2 {
55,
56,
57,
58,
27,
59,
62,
32,
37,
38,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
50,
52,
52,
53,
53
}
}
}
}
}
},
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 { 175, 10, 1 }
},
{
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 10
},
{
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 0
},
{
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 '00000371F07FBC00000000000000000000000000000162C580003060
C1820000000058B15000001E00000000000D88C1980632C883000400A80225F25C008200002102
00088801A064C80A2032C091918D2008648420D8C9079DDFF29E80000000000000008000040000
200000000000000000'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 "methyl
2-[[(1R,2S,6R,9R,13S,14R,21S)-21-benzyl-14-methyl-3,5,10,12,16,18-hexaoxo-4,1
1-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos
-15(22)-en-20-ylidene]amino]acetate"
},
{
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-[[(1R,2S,6R,9R,13S,14R,21S)-14-methyl-3,5,10,12,16,18-he
xaoxo-4,11-diphenyl-21-(phenylmethyl)-19-oxa-4,11,17-triazahexacyclo[13.6.1.02
,6.08,22.09,13.017,21]docos-15(22)-en-20-ylidene]amino]acetic acid methyl 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 "methyl
2-[[(1R,2S,6R,9R,13S,14R,21S
)-21-benzyl-14-methyl-3,5,10,12,16,18-hexaoxo-4,11-diphenyl-19-oxa-4,11,17-tri
azahexacyclo[13.6.1.02,6.08,22.09,13.017
,21]docos-15(22)-en-20-ylidene]amino]acetate"
},
{
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 "methyl
2-[[(1R,2S,6R,9R,13S,14R,21S)-21-benzyl-14-methyl-3,5,10,12,16,18-hexaoxo-4,1
1-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos
-15(22)-en-20-ylidene]amino]acetate"
},
{
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 "methyl
2-[[(1R,2S,6R,9R,13S,14R,21S)-14-methyl-3,5,10,12,16,18-hexakis(oxidanylidene
)-4,11-diphenyl-21-(phenylmethyl)-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.0
8,22.09,13.017,21]docos-15(22)-en-20-ylidene]amino]ethanoate"
},
{
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-[[(1R,2S,6R,9R,13S,14R,21S)-21-benzyl-3,5,10,12,16,18-he
xaketo-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,2
2.09,13.017,21]docos-15(22)-en-20-ylidene]amino]acetic acid methyl 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/C41H34N4O9/c1-21-28-30-25(31-29(21)35(48)44(36(31
)49)24-16-10-5-11-17-24)18-26-32(37(50)43(34(26)47)23-14-8-4-9-15-23)33(30)41(
19-22-12-6-3-7-13-22)39(42-20-27(46)53-2)54-40(52)45(41)38(28)51/h3-17,21,25-2
6,29,31-33H,18-20H2,1-2H3/t21-,25?,26+,29-,31+,32+,33-,41-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VJRNWVPBBYSHNA-PVVMTPOJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "726.23257867"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H34N4O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "726.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2C(C3CC4C(C5C3=C1C(=O)N6C5(C(=NCC(=O)OC)OC6=O)CC7=CC=C
C=C7)C(=O)N(C4=O)C8=CC=CC=C8)C(=O)N(C2=O)C9=CC=CC=C9"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H]2[C@@H](C3C[C@@H]4[C@H]([C@@H]5C3=C1C(=O)N6[C
@@]5(C(=NCC(=O)OC)OC6=O)CC7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC=C8)C(=O)N(C2=O)C9=CC
=CC=C9"
},
{
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 { 16, 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 "726.23257867"
}
},
count {
heavy-atom 54,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}