PC-Compounds ::= {
{
id {
id cid 16759782
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
22,
22,
24,
24,
25,
27,
27,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
23,
36,
23,
26,
40,
25,
26,
30,
43,
30,
34,
37,
13,
18,
20,
15,
17,
25,
15,
21,
13,
14,
15,
16,
19,
45,
17,
46,
47,
18,
22,
23,
48,
24,
21,
26,
29,
49,
50,
30,
27,
51,
28,
52,
31,
28,
53,
54,
32,
33,
34,
35,
38,
55,
39,
56,
41,
37,
57,
58,
59,
60,
44,
42,
61,
42,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 19,
bottom 12,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 14,
bottom 23,
below 48,
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
},
conformers {
{
x {
{ 29197, 10, -4 },
{ 35997, 10, -4 },
{ 93837, 10, -4 },
{ 4634, 10, -3 },
{ 83494, 10, -4 },
{ 88036, 10, -4 },
{ 9502, 10, -3 },
{ 75432, 10, -4 },
{ 63963, 10, -4 },
{ 53656, 10, -4 },
{ 69375, 10, -4 },
{ 58963, 10, -4 },
{ 67053, 10, -4 },
{ 49075, 10, -4 },
{ 59892, 10, -4 },
{ 50873, 10, -4 },
{ 46393, 10, -4 },
{ 53963, 10, -4 },
{ 76633, 10, -4 },
{ 69841, 10, -4 },
{ 77802, 10, -4 },
{ 40719, 10, -4 },
{ 37196, 10, -4 },
{ 47113, 10, -4 },
{ 5453, 10, -3 },
{ 84655, 10, -4 },
{ 33689, 10, -4 },
{ 36908, 10, -4 },
{ 65773, 10, -4 },
{ 86953, 10, -4 },
{ 63595, 10, -4 },
{ 71651, 10, -4 },
{ 55828, 10, -4 },
{ 65506, 10, -4 },
{ 72339, 10, -4 },
{ 2, 10, 0 },
{ 79655, 10, -4 },
{ 67584, 10, -4 },
{ 51761, 10, -4 },
{ 101858, 10, -4 },
{ 58688, 10, -4 },
{ 57639, 10, -4 },
{ 97188, 10, -4 },
{ 89471, 10, -4 },
{ 73326, 10, -4 },
{ 48314, 10, -4 },
{ 42884, 10, -4 },
{ 45991, 10, -4 },
{ 74148, 10, -4 },
{ 74981, 10, -4 },
{ 38871, 10, -4 },
{ 49097, 10, -4 },
{ 2763, 10, -3 },
{ 32777, 10, -4 },
{ 77817, 10, -4 },
{ 52184, 10, -4 },
{ 73093, 10, -4 },
{ 17566, 10, -4 },
{ 14298, 10, -4 },
{ 22434, 10, -4 },
{ 71228, 10, -4 },
{ 45595, 10, -4 },
{ 10556, 10, -3 },
{ 106832, 10, -4 },
{ 98156, 10, -4 },
{ 54152, 10, -4 },
{ 54461, 10, -4 },
{ 63224, 10, -4 },
{ 55117, 10, -4 },
{ 94688, 10, -4 },
{ 102861, 10, -4 },
{ 99687, 10, -4 },
{ 90656, 10, -4 },
{ 95556, 10, -4 },
{ 88286, 10, -4 }
},
y {
{ -12742, 10, -4 },
{ -28672, 10, -4 },
{ 3334, 10, -4 },
{ -34805, 10, -4 },
{ 17228, 10, -4 },
{ -22999, 10, -4 },
{ -7149, 10, -4 },
{ -44321, 10, -4 },
{ 14925, 10, -4 },
{ -19105, 10, -4 },
{ -15149, 10, -4 },
{ -464, 10, -4 },
{ 5414, 10, -4 },
{ -3537, 10, -4 },
{ -10839, 10, -4 },
{ 5414, 10, -4 },
{ -14818, 10, -4 },
{ 14925, 10, -4 },
{ 1325, 10, -4 },
{ 23015, 10, -4 },
{ -9026, 10, -4 },
{ 3092, 10, -4 },
{ -18744, 10, -4 },
{ 22772, 10, -4 },
{ -29066, 10, -4 },
{ 7296, 10, -4 },
{ 10778, 10, -4 },
{ 20685, 10, -4 },
{ 3215, 10, -3 },
{ -13058, 10, -4 },
{ -3329, 10, -3 },
{ 4024, 10, -3 },
{ 33196, 10, -4 },
{ -43106, 10, -4 },
{ -28439, 10, -4 },
{ -16668, 10, -4 },
{ -35257, 10, -4 },
{ 49376, 10, -4 },
{ 42331, 10, -4 },
{ 9305, 10, -4 },
{ -50421, 10, -4 },
{ 50421, 10, -4 },
{ -27031, 10, -4 },
{ -33346, 10, -4 },
{ 1115, 10, -3 },
{ 2616, 10, -4 },
{ -3195, 10, -4 },
{ -21005, 10, -4 },
{ 18555, 10, -4 },
{ 26482, 10, -4 },
{ -2827, 10, -4 },
{ 28646, 10, -4 },
{ 9466, 10, -4 },
{ 25308, 10, -4 },
{ 39592, 10, -4 },
{ 2818, 10, -3 },
{ -22285, 10, -4 },
{ -10966, 10, -4 },
{ -19102, 10, -4 },
{ -2237, 10, -3 },
{ 54392, 10, -4 },
{ 42979, 10, -4 },
{ 4332, 10, -4 },
{ 13007, 10, -4 },
{ 14278, 10, -4 },
{ -46194, 10, -4 },
{ -54957, 10, -4 },
{ -54648, 10, -4 },
{ 56085, 10, -4 },
{ -32705, 10, -4 },
{ -29531, 10, -4 },
{ -21358, 10, -4 },
{ -39432, 10, -4 },
{ -32161, 10, -4 },
{ -2726, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
12,
13,
16,
16,
17,
18,
22,
24,
27,
29,
29,
31,
31,
32,
33,
35,
38,
39
},
aid2 {
34,
37,
14,
45,
18,
22,
23,
24,
27,
28,
28,
32,
33,
34,
35,
38,
39,
37,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 126, 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 9
},
{
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 '00000371E07F3C00000000000000000000000000000162C480003060
8000000000005801D000001E00000000000E2CC1980633CC83000440A802A7F27C008208012522
00098801AE6CC80E263ECCFDBB873968E6E611D8E9C7BFD9F39F80000000000200000000000000
040000000000000000'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 "trimethyl
(1S,9R,15S)-8-benzyl-14-(2,5-dimethylfuran-3-carbonyl)-8,12,14-triazatetracyc
lo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate"
},
{
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 "(1S,9R,15S)-14-[(2,5-dimethyl-3-furanyl)-oxomethyl]-8-(phe
nylmethyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pent
aene-10,11,15-tricarboxylic acid trimethyl 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 "trimethyl
(1S,9R,15S)-8-benzyl-14-(2,5-dimethylfuran-3-carbonyl)-8
,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,
10,12-pentaene-10,11,15-tricarboxylate"
},
{
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 "trimethyl
(1S,9R,15S)-8-benzyl-14-(2,5-dimethylfuran-3-carbonyl)-8,12,14-triazatetracyc
lo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate"
},
{
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 "trimethyl
(1S,9R,15S)-14-(2,5-dimethylfuran-3-yl)carbonyl-8-(phenylmethyl)-8,12,14-tria
zatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarbox
ylate"
},
{
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 "(1S,9R,15S)-8-benzyl-14-(2,5-dimethyl-3-furoyl)-8,12,14-tr
iazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarb
oxylic acid trimethyl 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/C33H31N3O8/c1-18-15-21(19(2)44-18)28(37)36-24(29(
38)41-3)16-33-22-13-9-10-14-23(22)35(17-20-11-7-6-8-12-20)27(33)25(30(39)42-4)
26(31(40)43-5)34-32(33)36/h6-15,24,27H,16-17H2,1-5H3/t24-,27-,33-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WUXCGMAWAJNNPZ-MPZZDHCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "597.21111496"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H31N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "597.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(O1)C)C(=O)N2C(CC34C2=NC(=C(C3N(C5=CC=CC=C45)CC6=
CC=CC=C6)C(=O)OC)C(=O)OC)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(O1)C)C(=O)N2[C@@H](C[C@@]34C2=NC(=C([C@@H]3N(C5=
CC=CC=C45)CC6=CC=CC=C6)C(=O)OC)C(=O)OC)C(=O)OC"
},
{
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 { 128, 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 "597.21111496"
}
},
count {
heavy-atom 44,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}