PC-Compounds ::= {
{
id {
id cid 34231
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
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,
5,
6,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
38,
38,
39,
39,
40,
41,
42,
43,
43,
44,
44,
45,
45,
46,
47,
48
},
aid2 {
22,
25,
24,
26,
23,
27,
25,
26,
27,
28,
29,
30,
34,
70,
35,
71,
36,
72,
40,
73,
41,
74,
42,
75,
19,
28,
58,
20,
29,
59,
21,
30,
60,
22,
26,
49,
23,
25,
50,
24,
27,
51,
52,
53,
54,
55,
56,
57,
31,
32,
33,
34,
37,
35,
38,
36,
39,
40,
41,
42,
43,
61,
44,
62,
45,
63,
46,
47,
48,
46,
64,
47,
65,
48,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 16,
top 22,
bottom 26,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 23,
bottom 25,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 24,
bottom 27,
below 51,
parity clockwise,
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
},
conformers {
{
x {
{ 80052, 10, -4 },
{ 62731, 10, -4 },
{ 91709, 10, -4 },
{ 88712, 10, -4 },
{ 77731, 10, -4 },
{ 73389, 10, -4 },
{ 57555, 10, -4 },
{ 114693, 10, -4 },
{ 60836, 10, -4 },
{ 45307, 10, -4 },
{ 132013, 10, -4 },
{ 56354, 10, -4 },
{ 25989, 10, -4 },
{ 149334, 10, -4 },
{ 6153, 10, -3 },
{ 53072, 10, -4 },
{ 106032, 10, -4 },
{ 77567, 10, -4 },
{ 62731, 10, -4 },
{ 97372, 10, -4 },
{ 74978, 10, -4 },
{ 71391, 10, -4 },
{ 97372, 10, -4 },
{ 65319, 10, -4 },
{ 88712, 10, -4 },
{ 67731, 10, -4 },
{ 8205, 10, -3 },
{ 50484, 10, -4 },
{ 114693, 10, -4 },
{ 70496, 10, -4 },
{ 40824, 10, -4 },
{ 123353, 10, -4 },
{ 73084, 10, -4 },
{ 38236, 10, -4 },
{ 132013, 10, -4 },
{ 66013, 10, -4 },
{ 33753, 10, -4 },
{ 123353, 10, -4 },
{ 82743, 10, -4 },
{ 28577, 10, -4 },
{ 140673, 10, -4 },
{ 68601, 10, -4 },
{ 24094, 10, -4 },
{ 132013, 10, -4 },
{ 85331, 10, -4 },
{ 21506, 10, -4 },
{ 140673, 10, -4 },
{ 7826, 10, -3 },
{ 58957, 10, -4 },
{ 102741, 10, -4 },
{ 70594, 10, -4 },
{ 75377, 10, -4 },
{ 67406, 10, -4 },
{ 101371, 10, -4 },
{ 9138, 10, -3 },
{ 59143, 10, -4 },
{ 64779, 10, -4 },
{ 48688, 10, -4 },
{ 106032, 10, -4 },
{ 83555, 10, -4 },
{ 35358, 10, -4 },
{ 117984, 10, -4 },
{ 87127, 10, -4 },
{ 1971, 10, -3 },
{ 132013, 10, -4 },
{ 9132, 10, -3 },
{ 15517, 10, -4 },
{ 146043, 10, -4 },
{ 79865, 10, -4 },
{ 43703, 10, -4 },
{ 137382, 10, -4 },
{ 5197, 10, -3 },
{ 2, 10, 0 },
{ 154703, 10, -4 },
{ 63135, 10, -4 }
},
y {
{ 237, 10, -2 },
{ 638, 10, -3 },
{ 3792, 10, -4 },
{ 387, 10, -2 },
{ 1504, 10, -3 },
{ 6203, 10, -4 },
{ 43019, 10, -4 },
{ 137, 10, -2 },
{ -2001, 10, -3 },
{ 55266, 10, -4 },
{ 137, 10, -2 },
{ -3674, 10, -3 },
{ 60443, 10, -4 },
{ 237, 10, -2 },
{ -56059, 10, -4 },
{ 26288, 10, -4 },
{ 287, 10, -2 },
{ -15527, 10, -4 },
{ 237, 10, -2 },
{ 237, 10, -2 },
{ -5868, 10, -4 },
{ 287, 10, -2 },
{ 137, 10, -2 },
{ -3279, 10, -4 },
{ 287, 10, -2 },
{ 1504, 10, -3 },
{ 1203, 10, -4 },
{ 35948, 10, -4 },
{ 237, 10, -2 },
{ -22598, 10, -4 },
{ 38536, 10, -4 },
{ 287, 10, -2 },
{ -32257, 10, -4 },
{ 48195, 10, -4 },
{ 237, 10, -2 },
{ -39328, 10, -4 },
{ 31465, 10, -4 },
{ 387, 10, -2 },
{ -34845, 10, -4 },
{ 50783, 10, -4 },
{ 287, 10, -2 },
{ -48988, 10, -4 },
{ 34053, 10, -4 },
{ 437, 10, -2 },
{ -44505, 10, -4 },
{ 43712, 10, -4 },
{ 387, 10, -2 },
{ -51576, 10, -4 },
{ 18782, 10, -4 },
{ 206, 10, -2 },
{ -10252, 10, -4 },
{ 3345, 10, -3 },
{ 3345, 10, -3 },
{ 8962, 10, -4 },
{ 15292, 10, -4 },
{ -382, 10, -3 },
{ -9456, 10, -4 },
{ 21904, 10, -4 },
{ 349, 10, -2 },
{ -17132, 10, -4 },
{ 25476, 10, -4 },
{ 418, 10, -2 },
{ -30461, 10, -4 },
{ 29669, 10, -4 },
{ 499, 10, -2 },
{ -46109, 10, -4 },
{ 45317, 10, -4 },
{ 418, 10, -2 },
{ -57564, 10, -4 },
{ 61255, 10, -4 },
{ 106, 10, -2 },
{ -41124, 10, -4 },
{ 62047, 10, -4 },
{ 268, 10, -2 },
{ -62047, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
20,
21,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
aid2 {
16,
17,
18,
34,
37,
35,
38,
36,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
46,
47,
48
}
}
}
}
}
},
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 { 106, 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 15
},
{
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 9
},
{
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 6
},
{
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 '00000371E07B3C000000000000000000000000000000000000003060
C0000000000000015000001E00100800000C2CE19806300E82C00600880221D218008200002420
000888818E8CC80B263682953387714967F611999987BAC8308E00000100000840000000020000
108000000000000000'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 "N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,1
0-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-benzamide"
},
{
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 "N-[(3S,7S,11S)-7,11-bis[[(2,3-dihydroxyphenyl)-oxomethyl]a
mino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide"
},
{
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 "N-[(3S,7S,11S)-7,11-bis[(2,3-d
ihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydrox
ybenzamide"
},
{
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 "N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,1
0-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide"
},
{
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 "N-[(3S,7S,11S)-7,11-bis[[2,3-bis(oxidanyl)phenyl]carbonyla
mino]-2,6,10-tris(oxidanylidene)-1,5,9-trioxacyclododec-3-yl]-2,3-bis(oxidanyl
)benzamide"
},
{
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 "N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,1
0-triketo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-
10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)
32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(
H,33,42)/t16-,17-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SERBHKJMVBATSJ-BZSNNMDCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "669.14421716"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H27N3O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "669.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=
O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(
=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O"
},
{
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 { 288, 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 "669.14421716"
}
},
count {
heavy-atom 48,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 24
}
}
}