PC-Compounds ::= {
{
id {
id cid 68493777
},
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
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
32,
32,
33,
33,
33,
34,
34,
35,
37,
37,
37,
38,
38,
39,
40,
40,
41,
41,
41,
42,
42
},
aid2 {
12,
26,
15,
58,
23,
36,
27,
37,
25,
30,
35,
36,
24,
33,
67,
29,
35,
70,
36,
82,
83,
13,
15,
43,
14,
44,
45,
17,
18,
46,
16,
47,
19,
21,
48,
20,
49,
50,
51,
52,
53,
22,
54,
24,
25,
55,
56,
57,
23,
28,
27,
59,
30,
29,
60,
61,
62,
32,
63,
64,
65,
66,
31,
31,
68,
34,
69,
40,
71,
72,
39,
73,
38,
74,
75,
76,
39,
41,
77,
42,
78,
79,
80,
81,
84,
85
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
double,
single,
double,
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,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 15,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 18,
bottom 17,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 16,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 21,
bottom 19,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 27,
bottom 22,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 32,
bottom 23,
below 63,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 16,
lbottom 54,
right 22,
rtop 28,
rbottom 23,
parity opposite,
type planar
},
planar {
left 32,
ltop 27,
lbottom 69,
right 34,
rtop 73,
rbottom 39,
parity opposite,
type planar
},
planar {
left 38,
ltop 35,
lbottom 41,
right 39,
rtop 77,
rbottom 34,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 70256, 10, -4 },
{ 75256, 10, -4 },
{ 41114, 10, -4 },
{ 46291, 10, -4 },
{ 86681, 10, -4 },
{ 121322, 10, -4 },
{ 95342, 10, -4 },
{ 36632, 10, -4 },
{ 121322, 10, -4 },
{ 86681, 10, -4 },
{ 24384, 10, -4 },
{ 75256, 10, -4 },
{ 85256, 10, -4 },
{ 93917, 10, -4 },
{ 70256, 10, -4 },
{ 60256, 10, -4 },
{ 104002, 10, -4 },
{ 925, 10, -2 },
{ 55256, 10, -4 },
{ 104002, 10, -4 },
{ 55256, 10, -4 },
{ 57845, 10, -4 },
{ 50774, 10, -4 },
{ 112662, 10, -4 },
{ 95342, 10, -4 },
{ 75256, 10, -4 },
{ 53362, 10, -4 },
{ 67504, 10, -4 },
{ 95342, 10, -4 },
{ 112662, 10, -4 },
{ 104002, 10, -4 },
{ 63021, 10, -4 },
{ 129983, 10, -4 },
{ 68021, 10, -4 },
{ 86681, 10, -4 },
{ 34043, 10, -4 },
{ 48879, 10, -4 },
{ 78021, 10, -4 },
{ 78021, 10, -4 },
{ 138643, 10, -4 },
{ 746, 10, -2 },
{ 147303, 10, -4 },
{ 78356, 10, -4 },
{ 90006, 10, -4 },
{ 83652, 10, -4 },
{ 98934, 10, -4 },
{ 76456, 10, -4 },
{ 54056, 10, -4 },
{ 105862, 10, -4 },
{ 11013, 10, -3 },
{ 86363, 10, -4 },
{ 91622, 10, -4 },
{ 98638, 10, -4 },
{ 4911, 10, -3 },
{ 49887, 10, -4 },
{ 52156, 10, -4 },
{ 60626, 10, -4 },
{ 81456, 10, -4 },
{ 4639, 10, -3 },
{ 69887, 10, -4 },
{ 78356, 10, -4 },
{ 80626, 10, -4 },
{ 54966, 10, -4 },
{ 69109, 10, -4 },
{ 73493, 10, -4 },
{ 65899, 10, -4 },
{ 121322, 10, -4 },
{ 104002, 10, -4 },
{ 62751, 10, -4 },
{ 81312, 10, -4 },
{ 133968, 10, -4 },
{ 125997, 10, -4 },
{ 64921, 10, -4 },
{ 54868, 10, -4 },
{ 50484, 10, -4 },
{ 4289, 10, -3 },
{ 82405, 10, -4 },
{ 138643, 10, -4 },
{ 68774, 10, -4 },
{ 7248, 10, -3 },
{ 80427, 10, -4 },
{ 2, 10, 0 },
{ 22779, 10, -4 },
{ 152672, 10, -4 },
{ 147303, 10, -4 }
},
y {
{ -3022, 10, -3 },
{ -4239, 10, -4 },
{ 9903, 10, -4 },
{ 29221, 10, -4 },
{ -11601, 10, -4 },
{ 8399, 10, -4 },
{ 23399, 10, -4 },
{ 26633, 10, -4 },
{ -11601, 10, -4 },
{ 8399, 10, -4 },
{ 14386, 10, -4 },
{ -2156, 10, -3 },
{ -2156, 10, -3 },
{ -2656, 10, -3 },
{ -129, 10, -2 },
{ -129, 10, -2 },
{ -21601, 10, -4 },
{ -36459, 10, -4 },
{ -4239, 10, -4 },
{ -11601, 10, -4 },
{ -2156, 10, -3 },
{ 542, 10, -3 },
{ 12491, 10, -4 },
{ -6601, 10, -4 },
{ -6601, 10, -4 },
{ -3888, 10, -3 },
{ 2215, 10, -3 },
{ 8008, 10, -4 },
{ 3399, 10, -4 },
{ 3399, 10, -4 },
{ 8399, 10, -4 },
{ 24738, 10, -4 },
{ -6601, 10, -4 },
{ 33399, 10, -4 },
{ 18399, 10, -4 },
{ 16974, 10, -4 },
{ 3888, 10, -3 },
{ 23399, 10, -4 },
{ 33399, 10, -4 },
{ -11601, 10, -4 },
{ 14002, 10, -4 },
{ -6601, 10, -4 },
{ -26929, 10, -4 },
{ -17575, 10, -4 },
{ -27549, 10, -4 },
{ -30202, 10, -4 },
{ -129, 10, -2 },
{ -129, 10, -2 },
{ -27516, 10, -4 },
{ -20661, 10, -4 },
{ -35581, 10, -4 },
{ -42597, 10, -4 },
{ -37337, 10, -4 },
{ -5049, 10, -4 },
{ -1846, 10, -3 },
{ -26929, 10, -4 },
{ -2466, 10, -3 },
{ -4239, 10, -4 },
{ 16875, 10, -4 },
{ -4198, 10, -3 },
{ -4425, 10, -3 },
{ -3578, 10, -3 },
{ 28139, 10, -4 },
{ 2019, 10, -4 },
{ 9613, 10, -4 },
{ 13997, 10, -4 },
{ -17801, 10, -4 },
{ 14599, 10, -4 },
{ 18544, 10, -4 },
{ 5299, 10, -4 },
{ -1852, 10, -4 },
{ -1852, 10, -4 },
{ 38768, 10, -4 },
{ 37276, 10, -4 },
{ 44869, 10, -4 },
{ 40485, 10, -4 },
{ 37783, 10, -4 },
{ -17801, 10, -4 },
{ 16122, 10, -4 },
{ 8176, 10, -4 },
{ 11881, 10, -4 },
{ 1877, 10, -3 },
{ 8397, 10, -4 },
{ -9701, 10, -4 },
{ -401, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
12,
14,
15,
16,
23,
27
},
aid2 {
1,
18,
2,
21,
3,
4
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 121, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B3C000000000000000000000000000000000000002000
00000000000000000000001E00100800000D1CE18006020802C006008802A55258008000002002
0008088188004909141200A1200C500004D4008BA1C398C8E08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6E,8S,9R,10E,12S,13R,14S,16S)-19-(allylamino)-13-hydr
oxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]d
ocosa-1(21),4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbamic acid
[(4E,6E,8S,9R,10E,12S,13R,14S,16S)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetra
methyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4
,6,10,18-pentaen-9-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6E,8S,9R,10E,12
S,13R,14S,16S)-13-hydroxy-8,14-dimethoxy-4,10,12,16-t
etramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(2
1),4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6E,8S,9R,10E,12S,13R,14S,16S)-13-hydroxy-8,14-dimetho
xy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16
.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6E,8S,9R,10E,12S,13R,14S,16S)-8,14-dimethoxy-4,10,12,
16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-19-(prop-2-enylamino)-2
-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbamic acid
[(4E,6E,8S,9R,10E,12S,13R,14S,16S)-19-(allylamino)-13-hydroxy-3,20,22-triketo
-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10
,18-pentaen-9-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27
(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-2
3(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/
b11-9+,18-10+,20-15+/t17-,19-,24-,25-,27+,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AYUNIORJHRXIBJ-CYQGCJGESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 26, 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 "585.30501534"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C31H43N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C
)C)OC)OC(=O)N)C)C)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@H]([C@H](/C=C/C=C(/C
(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\C)OC)OC(=O)N)\C)C)O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 166, 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 "585.30501534"
}
},
count {
heavy-atom 42,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}