PC-Compounds ::= {
{
id {
id cid 107778
},
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
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
15,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
6,
10,
16,
56,
21,
59,
5,
6,
7,
29,
8,
9,
30,
12,
13,
14,
31,
32,
11,
33,
34,
10,
16,
18,
14,
21,
35,
36,
37,
38,
39,
40,
41,
17,
20,
22,
23,
19,
18,
19,
42,
43,
24,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
25,
54,
55,
26,
57,
58,
27,
60,
61,
28,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 7,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 8,
below 30,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 107262, 10, -4 },
{ 89778, 10, -4 },
{ 124685, 10, -4 },
{ 115923, 10, -4 },
{ 107262, 10, -4 },
{ 115923, 10, -4 },
{ 125023, 10, -4 },
{ 107102, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 116082, 10, -4 },
{ 120923, 10, -4 },
{ 125923, 10, -4 },
{ 125103, 10, -4 },
{ 71961, 10, -4 },
{ 89663, 10, -4 },
{ 80602, 10, -4 },
{ 89663, 10, -4 },
{ 80602, 10, -4 },
{ 6332, 10, -3 },
{ 116044, 10, -4 },
{ 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 },
{ 115553, 10, -4 },
{ 124023, 10, -4 },
{ 126292, 10, -4 },
{ 125923, 10, -4 },
{ 132123, 10, -4 },
{ 125923, 10, -4 },
{ 130484, 10, -4 },
{ 89734, 10, -4 },
{ 75245, 10, -4 },
{ 59353, 10, -4 },
{ 67324, 10, -4 },
{ 113901, 10, -4 },
{ 109942, 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 },
{ 124661, 10, -4 },
{ 41287, 10, -4 },
{ 33317, 10, -4 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -24022, 10, -4 },
{ 6324, 10, -4 },
{ 26704, 10, -4 },
{ -9022, 10, -4 },
{ -4022, 10, -4 },
{ -19022, 10, -4 },
{ -3953, 10, -4 },
{ 6393, 10, -4 },
{ -9022, 10, -4 },
{ -19022, 10, -4 },
{ 11671, 10, -4 },
{ -27682, 10, -4 },
{ -19022, 10, -4 },
{ 6463, 10, -4 },
{ -24263, 10, -4 },
{ -3675, 10, -4 },
{ -1923, 10, -3 },
{ -24368, 10, -4 },
{ -8814, 10, -4 },
{ -29297, 10, -4 },
{ 21671, 10, -4 },
{ -15622, 10, -4 },
{ -32904, 10, -4 },
{ -2433, 10, -3 },
{ -29363, 10, -4 },
{ -24397, 10, -4 },
{ -2943, 10, -3 },
{ -24463, 10, -4 },
{ -13328, 10, -4 },
{ 285, 10, -4 },
{ -9806, 10, -4 },
{ -2939, 10, -4 },
{ 12197, 10, -4 },
{ 5238, 10, -4 },
{ -30782, 10, -4 },
{ -33051, 10, -4 },
{ -24582, 10, -4 },
{ -25222, 10, -4 },
{ -19022, 10, -4 },
{ -12822, 10, -4 },
{ 9542, 10, -4 },
{ -30568, 10, -4 },
{ -5693, 10, -4 },
{ -34061, 10, -4 },
{ -34031, 10, -4 },
{ 27489, 10, -4 },
{ 20571, 10, -4 },
{ -12502, 10, -4 },
{ -10265, 10, -4 },
{ -18743, 10, -4 },
{ -36025, 10, -4 },
{ -38262, 10, -4 },
{ -29783, 10, -4 },
{ -19565, 10, -4 },
{ -19596, 10, -4 },
{ 9486, 10, -4 },
{ -34128, 10, -4 },
{ -34097, 10, -4 },
{ 32904, 10, -4 },
{ -19632, 10, -4 },
{ -19663, 10, -4 },
{ -34195, 10, -4 },
{ -34164, 10, -4 },
{ -19082, 10, -4 },
{ -21384, 10, -4 },
{ -29845, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
9,
9,
10,
16,
17,
17
},
aid2 {
29,
30,
10,
16,
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 { 55, 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 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 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 7
},
{
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 '00000371F07830000000000000000000000000000000000000003440
80000000000000910000001A00000800000F44A098023206800006008002204200000208002020
000088000608880C372286311A827820A5C01508B80780E0FC0FC0000108000800008000021000
100000000000000000'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 "(6aS,10aS)-3-(1,1-dimethylheptyl)-9-(hydroxymethyl)-6,6-di
methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol"
},
{
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 "(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan
-2-yl)-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-1-ol"
},
{
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 "(6aS,10aS)-9-(hydroxymethyl)-6
,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c
]chromen-1-ol"
},
{
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 "(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan
-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol"
},
{
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 "(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan
-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol"
},
{
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 "(6aS,10aS)-3-(1,1-dimethylheptyl)-6,6-dimethyl-9-methylol-
6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-1
3-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,
16H2,1-5H3/t19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SSQJFGMEZBFMNV-PMACEKPBSA-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 "386.28209507"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H38O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.6"
},
{
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(=CCC3C(OC2=C1)(C)C)CO)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(=CC[C@@H]3C(OC2=C1)(C)C)CO)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 { 497, 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 "386.28209507"
}
},
count {
heavy-atom 28,
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
}
}
}