PC-Compounds ::= {
{
id {
id cid 71223608
},
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
},
element {
s,
o,
o,
o,
o,
o,
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,
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,
5,
5,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
32,
33,
33,
33
},
aid2 {
31,
32,
16,
49,
17,
25,
19,
23,
66,
25,
30,
32,
9,
10,
11,
12,
10,
15,
34,
35,
36,
13,
16,
37,
14,
38,
39,
14,
40,
41,
42,
43,
17,
44,
45,
18,
46,
21,
47,
19,
20,
48,
22,
50,
51,
52,
24,
26,
23,
28,
29,
27,
53,
54,
55,
56,
27,
30,
57,
58,
59,
60,
61,
62,
63,
64,
65,
31,
67,
33,
68,
69,
70
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 13,
bottom 16,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 11,
bottom 18,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 20,
bottom 19,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 27,
bottom 22,
below 53,
parity counterclockwise,
type tetrahedral
},
planar {
left 21,
ltop 17,
lbottom 24,
right 26,
rtop 57,
rbottom 30,
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
},
conformers {
{
x {
{ 10579, 10, -3 },
{ 54051, 10, -4 },
{ 6139, 10, -3 },
{ 45164, 10, -4 },
{ 34142, 10, -4 },
{ 4639, 10, -3 },
{ 97163, 10, -4 },
{ 54051, 10, -4 },
{ 62711, 10, -4 },
{ 62714, 10, -4 },
{ 45391, 10, -4 },
{ 51959, 10, -4 },
{ 3802, 10, -3 },
{ 42072, 10, -4 },
{ 62711, 10, -4 },
{ 45391, 10, -4 },
{ 6639, 10, -3 },
{ 3673, 10, -3 },
{ 3673, 10, -3 },
{ 2807, 10, -3 },
{ 76368, 10, -4 },
{ 29659, 10, -4 },
{ 3673, 10, -3 },
{ 81928, 10, -4 },
{ 5139, 10, -3 },
{ 80786, 10, -4 },
{ 4639, 10, -3 },
{ 22588, 10, -4 },
{ 2, 10, 0 },
{ 90764, 10, -4 },
{ 96096, 10, -4 },
{ 106449, 10, -4 },
{ 114909, 10, -4 },
{ 71211, 10, -4 },
{ 6882, 10, -3 },
{ 60593, 10, -4 },
{ 39723, 10, -4 },
{ 58124, 10, -4 },
{ 5195, 10, -3 },
{ 32656, 10, -4 },
{ 34366, 10, -4 },
{ 43359, 10, -4 },
{ 36176, 10, -4 },
{ 56994, 10, -4 },
{ 688, 10, -2 },
{ 5076, 10, -3 },
{ 69311, 10, -4 },
{ 3673, 10, -3 },
{ 54051, 10, -4 },
{ 3117, 10, -3 },
{ 22701, 10, -4 },
{ 2497, 10, -3 },
{ 30742, 10, -4 },
{ 87081, 10, -4 },
{ 85375, 10, -4 },
{ 76774, 10, -4 },
{ 77339, 10, -4 },
{ 4639, 10, -3 },
{ 52378, 10, -4 },
{ 18204, 10, -4 },
{ 18203, 10, -4 },
{ 26971, 10, -4 },
{ 21605, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 },
{ 38526, 10, -4 },
{ 93796, 10, -4 },
{ 118215, 10, -4 },
{ 120154, 10, -4 },
{ 111603, 10, -4 }
},
y {
{ -16807, 10, -4 },
{ 3718, 10, -4 },
{ -9175, 10, -4 },
{ -11655, 10, -4 },
{ -30083, 10, -4 },
{ -515, 10, -4 },
{ -3119, 10, -4 },
{ 23718, 10, -4 },
{ 18718, 10, -4 },
{ 28723, 10, -4 },
{ 18718, 10, -4 },
{ 33436, 10, -4 },
{ 25389, 10, -4 },
{ 34467, 10, -4 },
{ 8718, 10, -4 },
{ 8718, 10, -4 },
{ -515, 10, -4 },
{ 3718, 10, -4 },
{ -6282, 10, -4 },
{ 8718, 10, -4 },
{ -1174, 10, -4 },
{ -13353, 10, -4 },
{ -20424, 10, -4 },
{ 7138, 10, -4 },
{ -9175, 10, -4 },
{ -10145, 10, -4 },
{ -17836, 10, -4 },
{ -20423, 10, -4 },
{ -10764, 10, -4 },
{ -10804, 10, -4 },
{ -19264, 10, -4 },
{ -6829, 10, -4 },
{ -1497, 10, -4 },
{ 18717, 10, -4 },
{ 29799, 10, -4 },
{ 34549, 10, -4 },
{ 16204, 10, -4 },
{ 34097, 10, -4 },
{ 39636, 10, -4 },
{ 28497, 10, -4 },
{ 20381, 10, -4 },
{ 40532, 10, -4 },
{ 36385, 10, -4 },
{ 11117, 10, -4 },
{ 9887, 10, -4 },
{ 11818, 10, -4 },
{ -5984, 10, -4 },
{ 9918, 10, -4 },
{ -2482, 10, -4 },
{ 14088, 10, -4 },
{ 11818, 10, -4 },
{ 3349, 10, -4 },
{ -22028, 10, -4 },
{ 3691, 10, -4 },
{ 12291, 10, -4 },
{ 10585, 10, -4 },
{ -15298, 10, -4 },
{ -24036, 10, -4 },
{ -1944, 10, -3 },
{ -16039, 10, -4 },
{ -24807, 10, -4 },
{ -24808, 10, -4 },
{ -4776, 10, -4 },
{ -916, 10, -3 },
{ -16753, 10, -4 },
{ -34467, 10, -4 },
{ -25022, 10, -4 },
{ -6742, 10, -4 },
{ 1809, 10, -4 },
{ 3748, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
9,
11,
16,
17,
18,
23,
30
},
aid2 {
31,
32,
30,
32,
10,
34,
13,
2,
21,
20,
5,
31
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 813, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 "2021.05.07"
},
value binary '00000371F07A38004000000000000000000018000001E20000000000
00000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F0A0610A
38008815102018081416A0210002500005A000A8A00788EEF4AF80000000000000000000000000
000000000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,3S,5S,9S,12R,13S)-9,13-dihydroxy-10,10,12-trimethyl-5-
[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxatricyclo[12.3.0.01,3]heptade
cane-7,11-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,3S,5S,9S,12R,13S)-9,13-dihydroxy-10,10,12-trimethyl-5-
[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-6-oxatricyclo[12.3.0.01,3]heptade
cane-7,11-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,3S,5S,9S,12R,13S
)-9,13-dihydroxy-10,10,12-trimethyl-5-[(E)-1-(2-methyl-1,3-thiazol-
4-yl)prop-1-en-2-yl]-6-oxatricyclo[12.3.0.01,3]heptadecane-7,11-dio
ne"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,3S,5S,9S,12R,13S)-9,13-dihydroxy-10,10,12-trimethyl-5-
[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-oxatricyclo[12.3.0.01,3]he
ptadecane-7,11-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,3S,5S,9S,12R,13S)-10,10,12-trimethyl-5-[(E)-1-(2-methy
l-1,3-thiazol-4-yl)prop-1-en-2-yl]-9,13-bis(oxidanyl)-6-oxatricyclo[12.3.0.01,
3]heptadecane-7,11-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,3S,5S,9S,12R,13S)-9,13-dihydroxy-10,10,12-trimethyl-5-
[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxatricyclo[12.3.0.01,3]heptade
cane-7,11-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H37NO5S/c1-14(9-18-13-33-16(3)27-18)20-10-17-1
2-26(17)8-6-7-19(26)23(30)15(2)24(31)25(4,5)21(28)11-22(29)32-20/h9,13,15,17,1
9-21,23,28,30H,6-8,10-12H2,1-5H3/b14-9+/t15-,17-,19?,20+,21+,23-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SCOVDEMMYSGNPZ-BKXKCVATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "475.23924445"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H37NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C2CCCC23CC3CC(OC(=O)CC(C(C1=O)(C)C)O)C(=CC4=CSC(=N4)C
)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H](C2CCC[C@@]23C[C@H]3C[C@H](OC(=O)C[C@@H](C(C1
=O)(C)C)O)/C(=C/C4=CSC(=N4)C)/C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 125, 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 "475.23924445"
}
},
count {
heavy-atom 33,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}