PC-Compounds ::= {
{
id {
id cid 71219153
},
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
},
element {
s,
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,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
28,
28,
29,
29,
29,
30,
30,
31,
32,
34,
34,
34
},
aid2 {
32,
33,
33,
34,
10,
57,
18,
19,
63,
26,
27,
27,
31,
33,
10,
11,
12,
35,
13,
36,
14,
37,
38,
15,
39,
40,
18,
20,
41,
17,
42,
43,
17,
21,
18,
19,
22,
23,
44,
45,
24,
46,
47,
48,
49,
25,
50,
51,
52,
53,
54,
55,
56,
27,
58,
59,
26,
60,
61,
28,
62,
29,
30,
64,
65,
66,
31,
67,
32,
68,
69,
70,
71
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 18,
bottom 20,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 16,
bottom 24,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 25,
bottom 28,
below 62,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 12,
lbottom 17,
right 21,
rtop 25,
rbottom 50,
parity same,
type planar
},
planar {
left 28,
ltop 26,
lbottom 29,
right 30,
rtop 67,
rbottom 31,
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
},
conformers {
{
x {
{ 78985, 10, -4 },
{ 87075, 10, -4 },
{ 68301, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 69474, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 43393, 10, -4 },
{ 53052, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 47169, 10, -4 },
{ 50589, 10, -4 },
{ 53596, 10, -4 },
{ 63596, 10, -4 },
{ 69474, 10, -4 },
{ 78985, 10, -4 },
{ 9621, 10, -3 },
{ 68671, 10, -4 },
{ 6929, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 54641, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 3732, 10, -3 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 45981, 10, -4 },
{ 37404, 10, -4 },
{ 41788, 10, -4 },
{ 49381, 10, -4 },
{ 48668, 10, -4 },
{ 57436, 10, -4 },
{ 57436, 10, -4 },
{ 65201, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 38397, 10, -4 },
{ 2866, 10, -3 },
{ 44763, 10, -4 },
{ 52709, 10, -4 },
{ 56415, 10, -4 },
{ 48227, 10, -4 },
{ 67558, 10, -4 },
{ 93689, 10, -4 },
{ 101874, 10, -4 },
{ 98732, 10, -4 }
},
y {
{ 12654, 10, -4 },
{ 28531, 10, -4 },
{ -11931, 10, -4 },
{ -2327, 10, -3 },
{ -2327, 10, -3 },
{ 673, 10, -3 },
{ -827, 10, -3 },
{ 25744, 10, -4 },
{ 673, 10, -3 },
{ -327, 10, -3 },
{ 1173, 10, -3 },
{ 1173, 10, -3 },
{ -827, 10, -3 },
{ 2173, 10, -3 },
{ 2173, 10, -3 },
{ -2327, 10, -3 },
{ 2673, 10, -3 },
{ -1827, 10, -3 },
{ -1827, 10, -3 },
{ -327, 10, -3 },
{ 2673, 10, -3 },
{ -3293, 10, -3 },
{ -30341, 10, -4 },
{ -827, 10, -3 },
{ 2173, 10, -3 },
{ 1173, 10, -3 },
{ -327, 10, -3 },
{ 9993, 10, -4 },
{ 596, 10, -4 },
{ 17654, 10, -4 },
{ 17654, 10, -4 },
{ 9563, 10, -4 },
{ 22654, 10, -4 },
{ 24464, 10, -4 },
{ 363, 10, -3 },
{ -1666, 10, -4 },
{ 5904, 10, -4 },
{ 12806, 10, -4 },
{ 12806, 10, -4 },
{ 5904, 10, -4 },
{ -207, 10, -3 },
{ 20653, 10, -4 },
{ 27556, 10, -4 },
{ 31479, 10, -4 },
{ 31479, 10, -4 },
{ -2447, 10, -3 },
{ 2099, 10, -4 },
{ -17, 10, -3 },
{ -864, 10, -3 },
{ 3293, 10, -3 },
{ -31325, 10, -4 },
{ -38918, 10, -4 },
{ -34534, 10, -4 },
{ -34726, 10, -4 },
{ -34726, 10, -4 },
{ -25957, 10, -4 },
{ -173, 10, -2 },
{ -9347, 10, -4 },
{ -2444, 10, -4 },
{ 27556, 10, -4 },
{ 20653, 10, -4 },
{ 5624, 10, -4 },
{ -2947, 10, -3 },
{ -1524, 10, -4 },
{ -523, 10, -3 },
{ 2717, 10, -4 },
{ 20754, 10, -4 },
{ 3667, 10, -4 },
{ 188, 10, -2 },
{ 21942, 10, -4 },
{ 30128, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wavy,
wedge-up,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
10,
13,
19,
26,
31
},
aid2 {
32,
33,
31,
33,
11,
3,
20,
5,
28,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 811, 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 8
},
{
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 3
},
{
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 '00000371F07A38006000000000000000000000000001600000003000
00000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F1A0610A
38008815102018081416A0210002500005E00008A00788EEE4AF00000000000000000000000000
000000000000000000'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 "(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-methy
l-2-(2-methylsulfanylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,
10-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 "(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-[2-(m
ethylthio)-4-thiazolyl]prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10
-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 "(1Z,4S,12S)-8,12-dihydroxy-9,9,11-tri
methyl-4-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-ox
abicyclo[11.3.1]heptadec-1-ene-6,10-dione"
},
{
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 "(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-(2-me
thylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-1-e
ne-6,10-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 "(1Z,4S,12S)-9,9,11-trimethyl-4-[(E)-1-(2-methylsulfanyl-1,
3-thiazol-4-yl)prop-1-en-2-yl]-8,12-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadec
-1-ene-6,10-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 "(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-methy
l-2-[2-(methylthio)thiazol-4-yl]vinyl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10
-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/C26H37NO5S2/c1-15(11-19-14-34-25(27-19)33-5)20-10
-9-17-7-6-8-18(12-17)23(30)16(2)24(31)26(3,4)21(28)13-22(29)32-20/h9,11,14,16,
18,20-21,23,28,30H,6-8,10,12-13H2,1-5H3/b15-11+,17-9-/t16?,18?,20-,21?,23+/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CXVBRIBERWCUMB-DGPKLRTGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "507.21131563"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H37NO5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C2CCCC(=CCC(OC(=O)CC(C(C1=O)(C)C)O)C(=CC3=CSC(=N3)SC)
C)C2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1[C@H](C2CCC/C(=C/C[C@H](OC(=O)CC(C(C1=O)(C)C)O)/C(=C/C3
=CSC(=N3)SC)/C)/C2)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 { 15, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.21131563"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 2,
atom-chiral-undef 3,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}