PC-Compounds ::= {
{
id {
id cid 73265206
},
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 17,
bottom 18,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 12,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 21,
bottom 19,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 27,
below 59,
parity clockwise,
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 23,
rbottom 28,
parity any,
type planar
},
planar {
left 32,
ltop 27,
lbottom 69,
right 34,
rtop 39,
rbottom 73,
parity any,
type planar
},
planar {
left 38,
ltop 35,
lbottom 41,
right 39,
rtop 34,
rbottom 77,
parity any,
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 {
{ 52684, 10, -4 },
{ 70583, 10, -4 },
{ 42719, 10, -4 },
{ 63676, 10, -4 },
{ 73929, 10, -4 },
{ 106338, 10, -4 },
{ 66697, 10, -4 },
{ 30472, 10, -4 },
{ 106338, 10, -4 },
{ 71697, 10, -4 },
{ 25989, 10, -4 },
{ 61344, 10, -4 },
{ 70004, 10, -4 },
{ 78665, 10, -4 },
{ 61344, 10, -4 },
{ 54273, 10, -4 },
{ 89017, 10, -4 },
{ 83544, 10, -4 },
{ 54273, 10, -4 },
{ 89017, 10, -4 },
{ 45034, 10, -4 },
{ 47202, 10, -4 },
{ 4979, 10, -3 },
{ 97678, 10, -4 },
{ 80357, 10, -4 },
{ 52684, 10, -4 },
{ 59449, 10, -4 },
{ 37543, 10, -4 },
{ 80357, 10, -4 },
{ 97678, 10, -4 },
{ 89017, 10, -4 },
{ 62038, 10, -4 },
{ 114998, 10, -4 },
{ 71697, 10, -4 },
{ 71697, 10, -4 },
{ 3306, 10, -3 },
{ 54614, 10, -4 },
{ 80357, 10, -4 },
{ 80357, 10, -4 },
{ 123658, 10, -4 },
{ 89017, 10, -4 },
{ 132319, 10, -4 },
{ 61344, 10, -4 },
{ 66019, 10, -4 },
{ 7399, 10, -3 },
{ 74097, 10, -4 },
{ 62554, 10, -4 },
{ 49118, 10, -4 },
{ 88477, 10, -4 },
{ 95211, 10, -4 },
{ 89158, 10, -4 },
{ 86174, 10, -4 },
{ 77929, 10, -4 },
{ 60001, 10, -4 },
{ 42662, 10, -4 },
{ 39306, 10, -4 },
{ 47407, 10, -4 },
{ 71392, 10, -4 },
{ 43801, 10, -4 },
{ 46484, 10, -4 },
{ 52684, 10, -4 },
{ 58884, 10, -4 },
{ 65626, 10, -4 },
{ 35938, 10, -4 },
{ 31554, 10, -4 },
{ 39147, 10, -4 },
{ 106338, 10, -4 },
{ 89017, 10, -4 },
{ 57654, 10, -4 },
{ 66328, 10, -4 },
{ 118983, 10, -4 },
{ 111013, 10, -4 },
{ 72506, 10, -4 },
{ 51993, 10, -4 },
{ 48995, 10, -4 },
{ 57235, 10, -4 },
{ 85726, 10, -4 },
{ 123658, 10, -4 },
{ 85917, 10, -4 },
{ 94387, 10, -4 },
{ 92117, 10, -4 },
{ 2, 10, 0 },
{ 27593, 10, -4 },
{ 137688, 10, -4 },
{ 132319, 10, -4 }
},
y {
{ -28172, 10, -4 },
{ -9345, 10, -4 },
{ 277, 10, -2 },
{ 14155, 10, -4 },
{ -17196, 10, -4 },
{ 5465, 10, -4 },
{ 24125, 10, -4 },
{ 15453, 10, -4 },
{ -14535, 10, -4 },
{ 5465, 10, -4 },
{ 32183, 10, -4 },
{ -23172, 10, -4 },
{ -28172, 10, -4 },
{ -23172, 10, -4 },
{ -13172, 10, -4 },
{ -6101, 10, -4 },
{ -24535, 10, -4 },
{ -12758, 10, -4 },
{ 3899, 10, -4 },
{ -14535, 10, -4 },
{ -9928, 10, -4 },
{ 1097, 10, -3 },
{ 20629, 10, -4 },
{ -9535, 10, -4 },
{ -9535, 10, -4 },
{ -38172, 10, -4 },
{ 23218, 10, -4 },
{ 8382, 10, -4 },
{ 465, 10, -4 },
{ 465, 10, -4 },
{ 5465, 10, -4 },
{ 32877, 10, -4 },
{ -9535, 10, -4 },
{ 35465, 10, -4 },
{ 15465, 10, -4 },
{ 25112, 10, -4 },
{ 9927, 10, -4 },
{ 20465, 10, -4 },
{ 30465, 10, -4 },
{ -14535, 10, -4 },
{ 15465, 10, -4 },
{ -9535, 10, -4 },
{ -29372, 10, -4 },
{ -32922, 10, -4 },
{ -32922, 10, -4 },
{ -18979, 10, -4 },
{ -7091, 10, -4 },
{ -2656, 10, -4 },
{ -30711, 10, -4 },
{ -24805, 10, -4 },
{ -15389, 10, -4 },
{ -7144, 10, -4 },
{ -10128, 10, -4 },
{ 6272, 10, -4 },
{ -42, 10, -2 },
{ -123, 10, -2 },
{ -15656, 10, -4 },
{ -3198, 10, -4 },
{ 19025, 10, -4 },
{ -38172, 10, -4 },
{ -44372, 10, -4 },
{ -38172, 10, -4 },
{ 23758, 10, -4 },
{ 14371, 10, -4 },
{ 6777, 10, -4 },
{ 2393, 10, -4 },
{ -20735, 10, -4 },
{ 11665, 10, -4 },
{ 37261, 10, -4 },
{ 2365, 10, -4 },
{ -4786, 10, -4 },
{ -4786, 10, -4 },
{ 41612, 10, -4 },
{ 15546, 10, -4 },
{ 7306, 10, -4 },
{ 4309, 10, -4 },
{ 33565, 10, -4 },
{ -20735, 10, -4 },
{ 10096, 10, -4 },
{ 12365, 10, -4 },
{ 20834, 10, -4 },
{ 30579, 10, -4 },
{ 38172, 10, -4 },
{ -12635, 10, -4 },
{ -3335, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
crossed,
wedge-down,
wedge-down,
crossed,
crossed
},
aid1 {
12,
14,
15,
16,
19,
23,
27,
32,
38
},
aid2 {
1,
18,
2,
21,
22,
3,
4,
34,
39
}
}
}
}
}
},
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 "[(8S,9S,12S,13S,14S,16R)-19-(allylamino)-13-hydroxy-8,14-d
imethoxy-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 "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbamic acid
[(8S,9S,12S,13S,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,2
0,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-p
entaen-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 "[(8S,9S,12S,13S,14S,16<
I>R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(p
rop-2-enylamino)-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 "[(8S,9S,12S,13S,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12
,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docos
a-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 "[(8S,9S,12S,13S,14S,16R)-8,14-dimethoxy-4,10,12,16-tetrame
thyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-19-(prop-2-enylamino)-2-azabicycl
o[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
[(8S,9S,12S,13S,14S,16R)-19-(allylamino)-13-hydroxy-3,20,22-triketo-8,14-dime
thoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentae
n-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)/
t17-,19+,24+,25+,27+,29+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AYUNIORJHRXIBJ-UJRNZYHMSA-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=CC=C(C(=O)NC
2=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 0,
bond-chiral-undef 3,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}