PC-Compounds ::= {
{
id {
id cid 71542576
},
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
},
element {
o,
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,
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,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
44
},
aid2 {
13,
27,
16,
60,
24,
38,
28,
40,
26,
31,
35,
43,
37,
38,
25,
34,
69,
30,
37,
74,
38,
85,
86,
14,
16,
45,
15,
46,
47,
18,
19,
48,
17,
49,
20,
22,
50,
21,
51,
52,
53,
54,
55,
23,
56,
25,
26,
57,
58,
59,
24,
29,
28,
61,
31,
30,
62,
63,
64,
33,
65,
66,
67,
68,
32,
32,
70,
36,
71,
35,
72,
73,
75,
76,
41,
77,
39,
41,
42,
78,
79,
80,
81,
82,
83,
84,
44,
87
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 16,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 18,
bottom 19,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 17,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 22,
bottom 20,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 23,
bottom 28,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 33,
bottom 24,
below 65,
parity counterclockwise,
type tetrahedral
},
planar {
left 20,
ltop 17,
lbottom 56,
right 23,
rtop 29,
rbottom 24,
parity opposite,
type planar
},
planar {
left 33,
ltop 28,
lbottom 71,
right 36,
rtop 41,
rbottom 77,
parity same,
type planar
},
planar {
left 39,
ltop 37,
lbottom 42,
right 41,
rtop 81,
rbottom 36,
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,
86,
87
},
conformers {
{
x {
{ 80833, 10, -4 },
{ 80177, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 155273, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 83421, 10, -4 },
{ 9308, 10, -3 },
{ 101741, 10, -4 },
{ 7635, 10, -3 },
{ 6635, 10, -3 },
{ 111972, 10, -4 },
{ 99846, 10, -4 },
{ 6135, 10, -3 },
{ 111972, 10, -4 },
{ 6135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 71174, 10, -4 },
{ 6001, 10, -3 },
{ 44279, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 137953, 10, -4 },
{ 146613, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 163933, 10, -4 },
{ 172594, 10, -4 },
{ 87805, 10, -4 },
{ 97464, 10, -4 },
{ 8998, 10, -3 },
{ 106354, 10, -4 },
{ 82431, 10, -4 },
{ 6945, 10, -3 },
{ 113196, 10, -4 },
{ 118141, 10, -4 },
{ 93759, 10, -4 },
{ 98672, 10, -4 },
{ 105934, 10, -4 },
{ 6445, 10, -3 },
{ 55981, 10, -4 },
{ 5825, 10, -3 },
{ 6672, 10, -3 },
{ 86324, 10, -4 },
{ 5135, 10, -3 },
{ 69569, 10, -4 },
{ 65185, 10, -4 },
{ 72778, 10, -4 },
{ 6538, 10, -3 },
{ 39895, 10, -4 },
{ 39895, 10, -4 },
{ 48663, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 54641, 10, -4 },
{ 141938, 10, -4 },
{ 133967, 10, -4 },
{ 89282, 10, -4 },
{ 142628, 10, -4 },
{ 150598, 10, -4 },
{ 68671, 10, -4 },
{ 62471, 10, -4 },
{ 68671, 10, -4 },
{ 74871, 10, -4 },
{ 77331, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 177963, 10, -4 }
},
y {
{ -31401, 10, -4 },
{ -5432, 10, -4 },
{ 8989, 10, -4 },
{ 3989, 10, -4 },
{ -11011, 10, -4 },
{ 8989, 10, -4 },
{ -6011, 10, -4 },
{ 23989, 10, -4 },
{ -6011, 10, -4 },
{ -11011, 10, -4 },
{ 8989, 10, -4 },
{ 8989, 10, -4 },
{ -21742, 10, -4 },
{ -19154, 10, -4 },
{ -24154, 10, -4 },
{ -14671, 10, -4 },
{ -14671, 10, -4 },
{ -21011, 10, -4 },
{ -33973, 10, -4 },
{ -6011, 10, -4 },
{ -11011, 10, -4 },
{ -23331, 10, -4 },
{ -6011, 10, -4 },
{ 3989, 10, -4 },
{ -6011, 10, -4 },
{ -6011, 10, -4 },
{ -33989, 10, -4 },
{ 8989, 10, -4 },
{ -13082, 10, -4 },
{ 3989, 10, -4 },
{ 3989, 10, -4 },
{ 8989, 10, -4 },
{ 18989, 10, -4 },
{ -6011, 10, -4 },
{ -11011, 10, -4 },
{ 23989, 10, -4 },
{ 18989, 10, -4 },
{ 3989, 10, -4 },
{ 23989, 10, -4 },
{ -6011, 10, -4 },
{ 18989, 10, -4 },
{ 33989, 10, -4 },
{ -11011, 10, -4 },
{ -16011, 10, -4 },
{ -26126, 10, -4 },
{ -1477, 10, -3 },
{ -13784, 10, -4 },
{ -28296, 10, -4 },
{ -13461, 10, -4 },
{ -2004, 10, -3 },
{ -27089, 10, -4 },
{ -20396, 10, -4 },
{ -32798, 10, -4 },
{ -4006, 10, -3 },
{ -35147, 10, -4 },
{ -641, 10, -4 },
{ -20231, 10, -4 },
{ -287, 10, -2 },
{ -26431, 10, -4 },
{ -4623, 10, -4 },
{ 10189, 10, -4 },
{ -28001, 10, -4 },
{ -35594, 10, -4 },
{ -39978, 10, -4 },
{ 12089, 10, -4 },
{ -8698, 10, -4 },
{ -17466, 10, -4 },
{ -17466, 10, -4 },
{ -17211, 10, -4 },
{ 15189, 10, -4 },
{ 22089, 10, -4 },
{ -1261, 10, -4 },
{ -1261, 10, -4 },
{ 5889, 10, -4 },
{ -1576, 10, -3 },
{ -1576, 10, -3 },
{ 30189, 10, -4 },
{ -6011, 10, -4 },
{ -12211, 10, -4 },
{ -6011, 10, -4 },
{ 12789, 10, -4 },
{ 33989, 10, -4 },
{ 40189, 10, -4 },
{ 33989, 10, -4 },
{ 5889, 10, -4 },
{ 15189, 10, -4 },
{ -19111, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
15,
16,
17,
24,
28
},
aid2 {
1,
19,
2,
22,
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 { 13, 10, 2 }
},
{
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 10
},
{
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 9
},
{
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 '00000371F07F3C000000000000000000000000000000000000002000
00000000000000000000001E00100800000D1CE18006020802C00600C80AA55258008000002002
000808818800490B141200A1200D500004D4009BA1C398C8E08E00000000000000000000000000
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,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamin
o)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicycl
o[16.3.1]docosa-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,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamino)-13-hydroxy-8,14-
dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(2
1),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,6Z,8S,9S,10E,12
S,13R,14S,16R)-19-(2-ethynoxyethylamino)-13-hydroxy-8
,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa
-1(21),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,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamin
o)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicycl
o[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,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamin
o)-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanyliden
e)-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,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamino)-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/C32H43N3O9/c1-8-43-13-12-34-27-22-14-18(2)15-26(4
2-7)28(37)20(4)16-21(5)30(44-32(33)40)25(41-6)11-9-10-19(3)31(39)35-23(29(22)3
8)17-24(27)36/h1,9-11,16-18,20,25-26,28,30,34,37H,12-15H2,2-7H3,(H2,33,40)(H,3
5,39)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YBLMMHDXPMSBSY-LMZWQJSESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 25, 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 "613.29992996"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H43N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "613.7"
},
{
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)NCCOC
#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)NCCOC#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 { 176, 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 "613.29992996"
}
},
count {
heavy-atom 44,
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
}
}
}