PC-Compounds ::= {
{
id {
id cid 70236824
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
38,
39,
39,
40,
41,
41,
41,
42,
42
},
aid2 {
21,
22,
17,
28,
35,
41,
38,
42,
37,
82,
37,
10,
13,
17,
28,
29,
31,
11,
12,
43,
18,
19,
20,
14,
44,
45,
15,
16,
15,
46,
47,
23,
22,
25,
21,
48,
49,
50,
51,
52,
53,
54,
55,
56,
24,
57,
27,
58,
26,
59,
28,
60,
61,
26,
62,
34,
35,
36,
30,
63,
64,
32,
37,
65,
33,
66,
67,
33,
68,
69,
70,
71,
72,
73,
74,
38,
39,
75,
40,
40,
76,
77,
42,
78,
79,
80,
81
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 12,
bottom 11,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 17,
bottom 24,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 16,
bottom 27,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 32,
bottom 37,
below 65,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 62665, 10, -4 },
{ 391, 10, -2 },
{ 63932, 10, -4 },
{ 74396, 10, -4 },
{ 9457, 10, -3 },
{ 5221, 10, -3 },
{ 66521, 10, -4 },
{ 48656, 10, -4 },
{ 49621, 10, -4 },
{ 3996, 10, -3 },
{ 2998, 10, -3 },
{ 40658, 10, -4 },
{ 57665, 10, -4 },
{ 50043, 10, -4 },
{ 58604, 10, -4 },
{ 66675, 10, -4 },
{ 46431, 10, -4 },
{ 2, 10, 0 },
{ 30612, 10, -4 },
{ 29348, 10, -4 },
{ 52665, 10, -4 },
{ 689, 10, -2 },
{ 67178, 10, -4 },
{ 48327, 10, -4 },
{ 75358, 10, -4 },
{ 75611, 10, -4 },
{ 7865, 10, -3 },
{ 5396, 10, -3 },
{ 55254, 10, -4 },
{ 50915, 10, -4 },
{ 39649, 10, -4 },
{ 40943, 10, -4 },
{ 3531, 10, -3 },
{ 84378, 10, -4 },
{ 81597, 10, -4 },
{ 85451, 10, -4 },
{ 56549, 10, -4 },
{ 91346, 10, -4 },
{ 95201, 10, -4 },
{ 98148, 10, -4 },
{ 77389, 10, -4 },
{ 87544, 10, -4 },
{ 47575, 10, -4 },
{ 34492, 10, -4 },
{ 38964, 10, -4 },
{ 46437, 10, -4 },
{ 54395, 10, -4 },
{ 19608, 10, -4 },
{ 13812, 10, -4 },
{ 20392, 10, -4 },
{ 24424, 10, -4 },
{ 31003, 10, -4 },
{ 36799, 10, -4 },
{ 35536, 10, -4 },
{ 28956, 10, -4 },
{ 2316, 10, -3 },
{ 55964, 10, -4 },
{ 71708, 10, -4 },
{ 67265, 10, -4 },
{ 43888, 10, -4 },
{ 43293, 10, -4 },
{ 80634, 10, -4 },
{ 59693, 10, -4 },
{ 60288, 10, -4 },
{ 57098, 10, -4 },
{ 33681, 10, -4 },
{ 40266, 10, -4 },
{ 42473, 10, -4 },
{ 35292, 10, -4 },
{ 30872, 10, -4 },
{ 30276, 10, -4 },
{ 81396, 10, -4 },
{ 89814, 10, -4 },
{ 8736, 10, -3 },
{ 83624, 10, -4 },
{ 99418, 10, -4 },
{ 104193, 10, -4 },
{ 77064, 10, -4 },
{ 71233, 10, -4 },
{ 92769, 10, -4 },
{ 8515, 10, -3 },
{ 55702, 10, -4 }
},
y {
{ -13867, 10, -4 },
{ -14884, 10, -4 },
{ 2658, 10, -4 },
{ -2379, 10, -4 },
{ 2226, 10, -4 },
{ 46959, 10, -4 },
{ 37202, 10, -4 },
{ -31435, 10, -4 },
{ 12415, 10, -4 },
{ -37169, 10, -4 },
{ -37801, 10, -4 },
{ -47562, 10, -4 },
{ -35774, 10, -4 },
{ -52081, 10, -4 },
{ -46148, 10, -4 },
{ -31435, 10, -4 },
{ -21686, 10, -4 },
{ -38433, 10, -4 },
{ -47781, 10, -4 },
{ -27821, 10, -4 },
{ -13867, 10, -4 },
{ -21686, 10, -4 },
{ -50981, 10, -4 },
{ -4857, 10, -4 },
{ -36068, 10, -4 },
{ -45907, 10, -4 },
{ -1946, 10, -3 },
{ 3405, 10, -4 },
{ 20677, 10, -4 },
{ 29687, 10, -4 },
{ 13162, 10, -4 },
{ 30434, 10, -4 },
{ 22172, 10, -4 },
{ -50717, 10, -4 },
{ -9905, 10, -4 },
{ -26791, 10, -4 },
{ 37949, 10, -4 },
{ -7679, 10, -4 },
{ -24566, 10, -4 },
{ -1501, 10, -3 },
{ 7598, 10, -4 },
{ 9916, 10, -4 },
{ -40945, 10, -4 },
{ -46913, 10, -4 },
{ -53526, 10, -4 },
{ -57125, 10, -4 },
{ -56498, 10, -4 },
{ -32245, 10, -4 },
{ -38825, 10, -4 },
{ -44621, 10, -4 },
{ -48172, 10, -4 },
{ -53968, 10, -4 },
{ -47389, 10, -4 },
{ -27429, 10, -4 },
{ -21633, 10, -4 },
{ -28213, 10, -4 },
{ -8617, 10, -4 },
{ -13662, 10, -4 },
{ -5718, 10, -3 },
{ -528, 10, -4 },
{ -8477, 10, -4 },
{ -32811, 10, -4 },
{ 16348, 10, -4 },
{ 24296, 10, -4 },
{ 29223, 10, -4 },
{ 11483, 10, -4 },
{ 6993, 10, -4 },
{ 36442, 10, -4 },
{ 32984, 10, -4 },
{ 26501, 10, -4 },
{ 18552, 10, -4 },
{ -56153, 10, -4 },
{ -53699, 10, -4 },
{ -45281, 10, -4 },
{ -32715, 10, -4 },
{ -2911, 10, -3 },
{ -1363, 10, -3 },
{ 13789, 10, -4 },
{ 8337, 10, -4 },
{ 13253, 10, -4 },
{ 15635, 10, -4 },
{ 52081, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
13,
15,
16,
21,
22,
23,
25,
27,
27,
30,
35,
36,
38,
39
},
aid2 {
43,
15,
16,
23,
25,
24,
58,
26,
26,
35,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 103, 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 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 5
},
{
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 '00000371F07F38000000000000000000000000000000000000003C78
91020580000000B14000001E00000800000F3CE1980632CE83000600880225D258028208002120
000888014ECC880F273EC4B19F87782AE7E611DAE807DDD1F30F08000300000A40001000060000
148000000000000000'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 "1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dihydro-1,4-benzod
ioxin-5-yl)-7-methyl-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6
,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid"
},
{
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 "1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dihydro-1,4-benzod
ioxin-5-yl)-7-methyl-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6
,8-trien-12-yl]-1-oxoethyl]-3-piperidinecarboxylic acid"
},
{
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 "1-[2-[(2S,10S,12R)-2-tert-buty
l-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methyl-13-oxo-11-oxa-1-azatricyclo[7
.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carb
oxylic acid"
},
{
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 "1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dihydro-1,4-benzod
ioxin-5-yl)-7-methyl-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6
,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid"
},
{
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 "1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dihydro-1,4-benzod
ioxin-5-yl)-7-methyl-13-oxidanylidene-11-oxa-1-azatricyclo[7.4.1.05,14]tetrade
ca-5(14),6,8-trien-12-yl]ethanoyl]piperidine-3-carboxylic acid"
},
{
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 "1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dihydro-1,4-benzod
ioxin-5-yl)-13-keto-7-methyl-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),
6,8-trien-12-yl]acetyl]nipecotic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H40N2O7/c1-19-15-20-10-11-26(33(2,3)4)35-28(20
)23(16-19)29(22-8-5-9-24-30(22)41-14-13-40-24)42-25(31(35)37)17-27(36)34-12-6-
7-21(18-34)32(38)39/h5,8-9,15-16,21,25-26,29H,6-7,10-14,17-18H2,1-4H3,(H,38,39
)/t21?,25-,26+,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HEQKBDFWVFJFQQ-KMCQEUTMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "576.28355162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H40N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C3C(=C1)C(OC(C(=O)N3C(CC2)C(C)(C)C)CC(=O)N4CCCC(C4
)C(=O)O)C5=C6C(=CC=C5)OCCO6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C3C(=C1)[C@H](O[C@@H](C(=O)N3[C@@H](CC2)C(C)(C)C)C
C(=O)N4CCCC(C4)C(=O)O)C5=C6C(=CC=C5)OCCO6"
},
{
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 { 106, 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 "576.28355162"
}
},
count {
heavy-atom 42,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}