PC-Compounds ::= {
{
id {
id cid 98523
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
7,
13,
16,
48,
23,
53,
23,
6,
7,
8,
27,
9,
11,
28,
14,
15,
10,
29,
30,
13,
16,
12,
31,
32,
12,
33,
19,
17,
34,
35,
36,
37,
38,
39,
20,
18,
40,
20,
21,
41,
42,
43,
23,
22,
44,
45,
24,
46,
47,
25,
49,
50,
26,
51,
52,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 9,
below 28,
parity counterclockwise,
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
},
conformers {
{
x {
{ 72506, 10, -4 },
{ 55022, 10, -4 },
{ 28525, 10, -4 },
{ 37243, 10, -4 },
{ 81166, 10, -4 },
{ 72506, 10, -4 },
{ 81166, 10, -4 },
{ 90266, 10, -4 },
{ 63846, 10, -4 },
{ 90347, 10, -4 },
{ 72345, 10, -4 },
{ 81326, 10, -4 },
{ 63846, 10, -4 },
{ 86166, 10, -4 },
{ 91166, 10, -4 },
{ 54906, 10, -4 },
{ 54906, 10, -4 },
{ 45846, 10, -4 },
{ 81287, 10, -4 },
{ 45846, 10, -4 },
{ 37205, 10, -4 },
{ 37243, 10, -4 },
{ 37205, 10, -4 },
{ 28602, 10, -4 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 88494, 10, -4 },
{ 79834, 10, -4 },
{ 92312, 10, -4 },
{ 96383, 10, -4 },
{ 96447, 10, -4 },
{ 92482, 10, -4 },
{ 66941, 10, -4 },
{ 80797, 10, -4 },
{ 89266, 10, -4 },
{ 91536, 10, -4 },
{ 91166, 10, -4 },
{ 97366, 10, -4 },
{ 91166, 10, -4 },
{ 54978, 10, -4 },
{ 87487, 10, -4 },
{ 81263, 10, -4 },
{ 75087, 10, -4 },
{ 35062, 10, -4 },
{ 31103, 10, -4 },
{ 39386, 10, -4 },
{ 43345, 10, -4 },
{ 49689, 10, -4 },
{ 26459, 10, -4 },
{ 22501, 10, -4 },
{ 30784, 10, -4 },
{ 34742, 10, -4 },
{ 23168, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
{ -7692, 10, -4 },
{ 22654, 10, -4 },
{ 7583, 10, -4 },
{ 22549, 10, -4 },
{ 7308, 10, -4 },
{ 12308, 10, -4 },
{ -2692, 10, -4 },
{ 12376, 10, -4 },
{ 7308, 10, -4 },
{ 22792, 10, -4 },
{ 22723, 10, -4 },
{ 28, 10, -1 },
{ -2692, 10, -4 },
{ -11353, 10, -4 },
{ -2692, 10, -4 },
{ 12654, 10, -4 },
{ -8039, 10, -4 },
{ -29, 10, -2 },
{ 38, 10, -1 },
{ 7516, 10, -4 },
{ -7934, 10, -4 },
{ -17934, 10, -4 },
{ 12549, 10, -4 },
{ -22967, 10, -4 },
{ -32967, 10, -4 },
{ -38, 10, -1 },
{ 3001, 10, -4 },
{ 16614, 10, -4 },
{ 6523, 10, -4 },
{ 1339, 10, -3 },
{ 21684, 10, -4 },
{ 28613, 10, -4 },
{ 2576, 10, -3 },
{ -14452, 10, -4 },
{ -16722, 10, -4 },
{ -8252, 10, -4 },
{ -8892, 10, -4 },
{ -2692, 10, -4 },
{ 3508, 10, -4 },
{ -14238, 10, -4 },
{ 38024, 10, -4 },
{ 442, 10, -2 },
{ 37976, 10, -4 },
{ -2116, 10, -4 },
{ -9034, 10, -4 },
{ -23752, 10, -4 },
{ -16834, 10, -4 },
{ 25816, 10, -4 },
{ -17149, 10, -4 },
{ -24067, 10, -4 },
{ -38785, 10, -4 },
{ -31867, 10, -4 },
{ 10703, 10, -4 },
{ -32643, 10, -4 },
{ -41121, 10, -4 },
{ -43358, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
9,
9,
13,
16,
17,
18
},
aid2 {
27,
28,
13,
16,
17,
20,
18,
20
}
}
}
}
}
},
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 { 552, 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 "2021.10.14"
},
value ival 4
},
{
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 2
},
{
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 '00000371E07838000000000000000000000000000000000000003440
80000000000000910000001A00000800000D44809800320E80000600880220D208000208002420
000088010608C80C273686351A827960A5E01508B90788ECFCCEE000030800180000C000061000
300000000000000000'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 "(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-t
etrahydrobenzo[c]chromene-2-carboxylic acid"
},
{
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 "(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-t
etrahydrobenzo[c][1]benzopyran-2-carboxylic acid"
},
{
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 "(6aR,10aR)-1-hydroxy-6,6,9-tri
methyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxyl
ic acid"
},
{
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 "(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-t
etrahydrobenzo[c]chromene-2-carboxylic acid"
},
{
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 "(6aR,10aR)-6,6,9-trimethyl-1-oxidanyl-3-pentyl-6a,7,8,10a-
tetrahydrobenzo[c]chromene-2-carboxylic acid"
},
{
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 "(6aR,10aR)-3-amyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tet
rahydrobenzo[c]chromene-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24
)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)
/t15-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UCONUSSAWGCZMV-HZPDHXFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 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 "358.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)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 "CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)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 { 668, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.21440943"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}