PC-Compounds ::= {
{
id {
id cid 5288783
},
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 {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
20,
60,
27,
69,
28,
70,
5,
6,
9,
12,
7,
10,
31,
8,
11,
32,
8,
33,
34,
35,
36,
13,
37,
38,
15,
16,
39,
14,
17,
40,
41,
42,
14,
43,
44,
45,
46,
47,
48,
49,
19,
50,
23,
51,
20,
21,
22,
52,
20,
53,
54,
22,
55,
56,
57,
58,
24,
59,
25,
26,
27,
61,
62,
28,
30,
29,
63,
29,
64,
65,
66,
67,
68
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 9,
bottom 6,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 8,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 16,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 18,
bottom 19,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 29,
bottom 25,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 29,
bottom 26,
below 64,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 6,
lbottom 14,
right 17,
rtop 51,
rbottom 23,
parity opposite,
type planar
},
planar {
left 16,
ltop 10,
lbottom 50,
right 19,
rtop 53,
rbottom 20,
parity opposite,
type planar
},
planar {
left 23,
ltop 17,
lbottom 59,
right 24,
rtop 26,
rbottom 25,
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 {
{ 96565, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 60531, 10, -4 },
{ 76995, 10, -4 },
{ 45981, 10, -4 },
{ 92993, 10, -4 },
{ 80102, 10, -4 },
{ 89887, 10, -4 },
{ 100436, 10, -4 },
{ 90931, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 725, 10, -2 },
{ 5554, 10, -3 },
{ 74548, 10, -4 },
{ 74548, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 61143, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 65146, 10, -4 },
{ 56391, 10, -4 },
{ 55917, 10, -4 },
{ 81136, 10, -4 },
{ 5135, 10, -3 },
{ 86802, 10, -4 },
{ 75961, 10, -4 },
{ 8796, 10, -3 },
{ 105315, 10, -4 },
{ 103356, 10, -4 },
{ 91804, 10, -4 },
{ 84734, 10, -4 },
{ 31951, 10, -4 },
{ 102632, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 }
},
y {
{ 29103, 10, -4 },
{ -49636, 10, -4 },
{ -49636, 10, -4 },
{ 10364, 10, -4 },
{ 13411, 10, -4 },
{ 364, 10, -4 },
{ 5364, 10, -4 },
{ -2684, 10, -4 },
{ 15364, 10, -4 },
{ 22916, 10, -4 },
{ -4636, 10, -4 },
{ 20364, 10, -4 },
{ 10364, 10, -4 },
{ 364, 10, -4 },
{ 30359, 10, -4 },
{ 24978, 10, -4 },
{ -14636, 10, -4 },
{ 46051, 10, -4 },
{ 34484, 10, -4 },
{ 36546, 10, -4 },
{ 5273, 10, -3 },
{ 55836, 10, -4 },
{ -19636, 10, -4 },
{ -29636, 10, -4 },
{ -34636, 10, -4 },
{ -34636, 10, -4 },
{ -44636, 10, -4 },
{ -44636, 10, -4 },
{ -49636, 10, -4 },
{ -29636, 10, -4 },
{ 1473, 10, -3 },
{ -8088, 10, -4 },
{ 1217, 10, -4 },
{ 9511, 10, -4 },
{ -8353, 10, -4 },
{ -5776, 10, -4 },
{ 20113, 10, -4 },
{ 20113, 10, -4 },
{ 21638, 10, -4 },
{ 20364, 10, -4 },
{ 26564, 10, -4 },
{ 20364, 10, -4 },
{ 1619, 10, -3 },
{ 9287, 10, -4 },
{ 144, 10, -3 },
{ -5462, 10, -4 },
{ 345, 10, -2 },
{ 34974, 10, -4 },
{ 26219, 10, -4 },
{ 20364, 10, -4 },
{ -17736, 10, -4 },
{ 46386, 10, -4 },
{ 39098, 10, -4 },
{ 30653, 10, -4 },
{ 48904, 10, -4 },
{ 58199, 10, -4 },
{ 61974, 10, -4 },
{ 5563, 10, -3 },
{ -16536, 10, -4 },
{ 30382, 10, -4 },
{ -2881, 10, -3 },
{ -35713, 10, -4 },
{ -50836, 10, -4 },
{ -50836, 10, -4 },
{ -54386, 10, -4 },
{ -54386, 10, -4 },
{ -32736, 10, -4 },
{ -23436, 10, -4 },
{ -55836, 10, -4 },
{ -55836, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
10,
20,
27,
28
},
aid2 {
12,
31,
32,
15,
1,
2,
3
}
}
}
}
}
},
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 { 743, 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 3
},
{
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 '00000371F07830000000000000000000000018000001800000003060
00000000000060000000001A00000800000F14A080020200000002008002204200000000002000
0008080000000808140200010000500005C00008900380E0C40F80000000000000000000001000
200001000008000000'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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-4-cyclopro
pyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylide
ne]ethylidene]-4-methylenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cy
clopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahy
dro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylide
ne]ethylidene]-4-methylidenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-oxidanyl-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yli
dene]ethylidene]-4-methylidene-cyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-4-cyclopro
pyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-1
9(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,2
8-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,2
6+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LWQQLNNNIPYSNX-UROSTWAQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "412.29774513"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H40O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "412.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\
C=C/4\C[C@H](C[C@@H](C4=C)O)O)C"
},
{
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 { 607, 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 "412.29774513"
}
},
count {
heavy-atom 30,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}