PC-Compounds ::= {
{
id {
id cid 71307093
},
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
},
element {
o,
o,
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,
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,
5,
6,
7,
8,
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,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
32,
32,
33,
33,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
40,
40,
40
},
aid2 {
12,
26,
15,
56,
23,
34,
24,
36,
27,
37,
25,
30,
34,
35,
29,
35,
67,
34,
79,
80,
13,
15,
41,
14,
42,
43,
17,
18,
44,
16,
45,
19,
20,
46,
21,
47,
48,
49,
50,
51,
22,
52,
53,
54,
55,
24,
25,
23,
28,
27,
57,
30,
29,
58,
59,
60,
32,
61,
62,
63,
64,
31,
31,
65,
33,
66,
39,
68,
38,
69,
70,
71,
72,
73,
74,
39,
40,
75,
76,
77,
78
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 15,
bottom 13,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 17,
bottom 18,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 16,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 19,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 27,
bottom 22,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 32,
bottom 23,
below 61,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 16,
lbottom 52,
right 22,
rtop 23,
rbottom 28,
parity same,
type planar
},
planar {
left 32,
ltop 27,
lbottom 66,
right 33,
rtop 39,
rbottom 68,
parity same,
type planar
},
planar {
left 38,
ltop 35,
lbottom 40,
right 39,
rtop 33,
rbottom 75,
parity same,
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
},
conformers {
{
x {
{ 87435, 10, -4 },
{ 8008, 10, -3 },
{ 381, 10, -2 },
{ 130793, 10, -4 },
{ 481, 10, -2 },
{ 96152, 10, -4 },
{ 130793, 10, -4 },
{ 381, 10, -2 },
{ 87492, 10, -4 },
{ 96152, 10, -4 },
{ 231, 10, -2 },
{ 8874, 10, -3 },
{ 98399, 10, -4 },
{ 10547, 10, -3 },
{ 8008, 10, -3 },
{ 7142, 10, -3 },
{ 113472, 10, -4 },
{ 103476, 10, -4 },
{ 62759, 10, -4 },
{ 7142, 10, -3 },
{ 113472, 10, -4 },
{ 531, 10, -2 },
{ 481, 10, -2 },
{ 122133, 10, -4 },
{ 104812, 10, -4 },
{ 78196, 10, -4 },
{ 531, 10, -2 },
{ 47012, 10, -4 },
{ 104812, 10, -4 },
{ 122133, 10, -4 },
{ 113472, 10, -4 },
{ 631, 10, -2 },
{ 70171, 10, -4 },
{ 331, 10, -2 },
{ 87492, 10, -4 },
{ 139453, 10, -4 },
{ 381, 10, -2 },
{ 78831, 10, -4 },
{ 70171, 10, -4 },
{ 78831, 10, -4 },
{ 93401, 10, -4 },
{ 95779, 10, -4 },
{ 103478, 10, -4 },
{ 99533, 10, -4 },
{ 7471, 10, -3 },
{ 76789, 10, -4 },
{ 114714, 10, -4 },
{ 119641, 10, -4 },
{ 109552, 10, -4 },
{ 10224, 10, -3 },
{ 97401, 10, -4 },
{ 63568, 10, -4 },
{ 7762, 10, -3 },
{ 7142, 10, -3 },
{ 6522, 10, -3 },
{ 85449, 10, -4 },
{ 45, 10, -1 },
{ 80569, 10, -4 },
{ 72468, 10, -4 },
{ 75823, 10, -4 },
{ 469, 10, -2 },
{ 42094, 10, -4 },
{ 43238, 10, -4 },
{ 51931, 10, -4 },
{ 113472, 10, -4 },
{ 65473, 10, -4 },
{ 96152, 10, -4 },
{ 75899, 10, -4 },
{ 142553, 10, -4 },
{ 144822, 10, -4 },
{ 136353, 10, -4 },
{ 381, 10, -2 },
{ 319, 10, -2 },
{ 381, 10, -2 },
{ 64802, 10, -4 },
{ 85031, 10, -4 },
{ 78831, 10, -4 },
{ 72631, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 }
},
y {
{ -4525, 10, -4 },
{ -2944, 10, -3 },
{ -8191, 10, -4 },
{ 254, 10, -3 },
{ 9129, 10, -4 },
{ 254, 10, -3 },
{ 2254, 10, -3 },
{ -25512, 10, -4 },
{ 754, 10, -3 },
{ 2254, 10, -3 },
{ -16852, 10, -4 },
{ -1444, 10, -3 },
{ -17028, 10, -4 },
{ -9957, 10, -4 },
{ -1944, 10, -3 },
{ -1444, 10, -3 },
{ -746, 10, -3 },
{ -158, 10, -4 },
{ -1944, 10, -3 },
{ -444, 10, -3 },
{ 254, 10, -3 },
{ -16852, 10, -4 },
{ -8191, 10, -4 },
{ 754, 10, -3 },
{ 754, 10, -3 },
{ -699, 10, -4 },
{ 469, 10, -4 },
{ -24785, 10, -4 },
{ 1754, 10, -3 },
{ 1754, 10, -3 },
{ 2254, 10, -3 },
{ 469, 10, -4 },
{ 754, 10, -3 },
{ -16852, 10, -4 },
{ 1754, 10, -3 },
{ 754, 10, -3 },
{ 9129, 10, -4 },
{ 2254, 10, -3 },
{ 1754, 10, -3 },
{ 3254, 10, -3 },
{ -10352, 10, -4 },
{ -22647, 10, -4 },
{ -20584, 10, -4 },
{ -817, 10, -3 },
{ -2254, 10, -3 },
{ -1134, 10, -3 },
{ -13534, 10, -4 },
{ -6836, 10, -4 },
{ 1079, 10, -4 },
{ 5918, 10, -4 },
{ -1394, 10, -4 },
{ -25587, 10, -4 },
{ -444, 10, -3 },
{ 176, 10, -3 },
{ -444, 10, -3 },
{ -3254, 10, -3 },
{ -13561, 10, -4 },
{ 5029, 10, -4 },
{ 1674, 10, -4 },
{ -6427, 10, -4 },
{ 469, 10, -4 },
{ -21011, 10, -4 },
{ -29704, 10, -4 },
{ -2856, 10, -3 },
{ 2874, 10, -3 },
{ -5259, 10, -4 },
{ 2874, 10, -3 },
{ 5167, 10, -4 },
{ 2171, 10, -4 },
{ 1064, 10, -3 },
{ 12909, 10, -4 },
{ 15329, 10, -4 },
{ 9129, 10, -4 },
{ 2929, 10, -4 },
{ 2064, 10, -3 },
{ 3254, 10, -3 },
{ 3874, 10, -3 },
{ 3254, 10, -3 },
{ -22221, 10, -4 },
{ -11482, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
12,
14,
15,
16,
23,
27
},
aid2 {
1,
18,
2,
20,
3,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 115, 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 "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07B3C000000000000000000000000000000000000002000
00000000000000000000001E00100800000D1CA18002020802C006008802A55258028008002022
00080801C0004909141200A1240C500004C4008BA1C398C8E08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(4Z,6Z,8S,9R,10Z,12R,14R,16R)-13-hydroxy-8,14,19-trimetho
xy-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "carbamic acid
[(4Z,6Z,8S,9R,10Z,12R,14R,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetra
methyl-3,20,22-trioxo-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(4Z,6Z,8S,9R,10Z,12
R,14R,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramet
hyl-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(4Z,6Z,8S,9R,10Z,12R,14R,16R)-13-hydroxy-8,14,19-trimetho
xy-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(4Z,6Z,8S,9R,10Z,12R,14R,16R)-8,14,19-trimethoxy-4,10,12,
16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-2-azabicyclo[16.3.1]doc
osa-1(21),4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "carbamic acid
[(4Z,6Z,8S,9R,10Z,12R,14R,16R)-13-hydroxy-3,20,22-triketo-8,14,19-trimethoxy-
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 "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39
-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-
6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,1
8-13-/t15-,17-,22+,23-,24?,26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QTQAWLPCGQOSGP-RREWJJLESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "560.27338086"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H40N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "560.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)
OC)OC(=O)N)C)C)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C[C@H](C([C@@H](/C=C(\[C@H]([C@H](/C=C\C=C(/C(=O)NC
2=CC(=O)C(=C(C1)C2=O)OC)\C)OC)OC(=O)N)/C)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 "2021.10.14"
},
value fval { 164, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "560.27338086"
}
},
count {
heavy-atom 40,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}