PC-Compounds ::= {
{
id {
id cid 5284592
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
6,
11,
12,
15,
54,
5,
6,
7,
28,
8,
9,
29,
13,
14,
10,
30,
31,
12,
32,
33,
11,
15,
12,
34,
35,
18,
36,
37,
38,
39,
40,
41,
19,
17,
20,
21,
22,
18,
19,
42,
43,
23,
44,
45,
46,
47,
48,
49,
50,
51,
24,
52,
53,
25,
55,
56,
26,
57,
58,
27,
59,
60,
61,
62,
63
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 9,
below 29,
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
},
conformers {
{
x {
{ 107262, 10, -4 },
{ 116044, 10, -4 },
{ 89778, 10, -4 },
{ 115923, 10, -4 },
{ 107262, 10, -4 },
{ 115923, 10, -4 },
{ 125023, 10, -4 },
{ 107102, 10, -4 },
{ 98602, 10, -4 },
{ 125103, 10, -4 },
{ 98602, 10, -4 },
{ 116082, 10, -4 },
{ 120923, 10, -4 },
{ 125923, 10, -4 },
{ 89663, 10, -4 },
{ 71961, 10, -4 },
{ 80602, 10, -4 },
{ 89663, 10, -4 },
{ 80602, 10, -4 },
{ 6332, 10, -3 },
{ 66928, 10, -4 },
{ 76994, 10, -4 },
{ 54641, 10, -4 },
{ 46, 10, -1 },
{ 3732, 10, -3 },
{ 2868, 10, -3 },
{ 2, 10, 0 },
{ 123251, 10, -4 },
{ 114591, 10, -4 },
{ 127068, 10, -4 },
{ 131139, 10, -4 },
{ 104922, 10, -4 },
{ 10101, 10, -3 },
{ 131203, 10, -4 },
{ 127238, 10, -4 },
{ 115553, 10, -4 },
{ 124023, 10, -4 },
{ 126292, 10, -4 },
{ 125923, 10, -4 },
{ 132123, 10, -4 },
{ 125923, 10, -4 },
{ 89734, 10, -4 },
{ 75245, 10, -4 },
{ 59353, 10, -4 },
{ 67324, 10, -4 },
{ 72285, 10, -4 },
{ 63807, 10, -4 },
{ 6157, 10, -3 },
{ 71637, 10, -4 },
{ 80115, 10, -4 },
{ 82352, 10, -4 },
{ 58608, 10, -4 },
{ 50637, 10, -4 },
{ 84445, 10, -4 },
{ 42033, 10, -4 },
{ 50003, 10, -4 },
{ 41287, 10, -4 },
{ 33317, 10, -4 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -18405, 10, -4 },
{ 27287, 10, -4 },
{ 11941, 10, -4 },
{ -3405, 10, -4 },
{ 1595, 10, -4 },
{ -13405, 10, -4 },
{ 1663, 10, -4 },
{ 1201, 10, -3 },
{ -3405, 10, -4 },
{ 12079, 10, -4 },
{ -13405, 10, -4 },
{ 17288, 10, -4 },
{ -22065, 10, -4 },
{ -13405, 10, -4 },
{ 1942, 10, -4 },
{ -18647, 10, -4 },
{ -13613, 10, -4 },
{ -18752, 10, -4 },
{ -3197, 10, -4 },
{ -2368, 10, -3 },
{ -10006, 10, -4 },
{ -27287, 10, -4 },
{ -18713, 10, -4 },
{ -23747, 10, -4 },
{ -1878, 10, -3 },
{ -23813, 10, -4 },
{ -18847, 10, -4 },
{ -7712, 10, -4 },
{ 5902, 10, -4 },
{ -4189, 10, -4 },
{ 2677, 10, -4 },
{ 17814, 10, -4 },
{ 10855, 10, -4 },
{ 10971, 10, -4 },
{ 179, 10, -2 },
{ -25165, 10, -4 },
{ -27435, 10, -4 },
{ -18965, 10, -4 },
{ -19605, 10, -4 },
{ -13405, 10, -4 },
{ -7205, 10, -4 },
{ -24951, 10, -4 },
{ -76, 10, -4 },
{ -28445, 10, -4 },
{ -28414, 10, -4 },
{ -6885, 10, -4 },
{ -4648, 10, -4 },
{ -13126, 10, -4 },
{ -30408, 10, -4 },
{ -32645, 10, -4 },
{ -24167, 10, -4 },
{ -13948, 10, -4 },
{ -13979, 10, -4 },
{ 15103, 10, -4 },
{ -28512, 10, -4 },
{ -28481, 10, -4 },
{ -14015, 10, -4 },
{ -14046, 10, -4 },
{ -28578, 10, -4 },
{ -28548, 10, -4 },
{ -13466, 10, -4 },
{ -15768, 10, -4 },
{ -24228, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
9,
9,
11,
15,
17,
17
},
aid2 {
28,
29,
11,
15,
18,
19,
18,
19
}
}
}
}
}
},
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 { 524, 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 3
},
{
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 1
},
{
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 '00000371F07830000000000000000000000000000000000000003460
80000000000000910000001A00000800000F448098003206800006008802A05200000208002020
000088010608880C273286311A827820A5C01508B80788ECFCCFC0000108000800008000021000
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)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7
,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one"
},
{
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-dimethyl-3-(2-methyloctan-2-yl)-7
,8,10,10a-tetrahydro-6aH-benzo[c][1]benzopyran-9-one"
},
{
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-dimet
hyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benz
o[c]chromen-9-one"
},
{
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-dimethyl-3-(2-methyloctan-2-yl)-7
,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one"
},
{
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-dimethyl-3-(2-methyloctan-2-yl)-1-oxidanyl-
7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one"
},
{
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-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7
,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-1
5-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18
-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GECBBEABIDMGGL-RTBURBONSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 64, 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 "372.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=O)CC[C@H]3C(OC2=C1)(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 "2021.10.14"
},
value fval { 465, 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 "372.26644501"
}
},
count {
heavy-atom 27,
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
}
}
}