PC-Compounds ::= {
{
id {
id cid 10039776
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20
},
aid2 {
8,
49,
21,
4,
5,
11,
22,
8,
9,
15,
6,
12,
23,
7,
10,
24,
14,
16,
17,
13,
18,
10,
25,
26,
27,
28,
13,
29,
30,
14,
31,
32,
33,
34,
19,
35,
36,
37,
20,
38,
39,
40,
41,
42,
43,
44,
45,
21,
46,
21,
47,
48
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 11,
bottom 5,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 9,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 6,
bottom 12,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 16,
bottom 14,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 13,
bottom 4,
below 18,
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
},
conformers {
{
x {
{ 80298, 10, -4 },
{ 2, 10, 0 },
{ 62735, 10, -4 },
{ 62735, 10, -4 },
{ 54075, 10, -4 },
{ 45414, 10, -4 },
{ 38044, 10, -4 },
{ 72197, 10, -4 },
{ 54075, 10, -4 },
{ 45414, 10, -4 },
{ 72197, 10, -4 },
{ 51983, 10, -4 },
{ 78033, 10, -4 },
{ 42096, 10, -4 },
{ 62735, 10, -4 },
{ 27763, 10, -4 },
{ 33969, 10, -4 },
{ 69124, 10, -4 },
{ 36146, 10, -4 },
{ 2162, 10, -3 },
{ 2584, 10, -3 },
{ 63634, 10, -4 },
{ 60945, 10, -4 },
{ 37645, 10, -4 },
{ 5806, 10, -3 },
{ 50089, 10, -4 },
{ 43294, 10, -4 },
{ 39309, 10, -4 },
{ 69687, 10, -4 },
{ 77571, 10, -4 },
{ 51974, 10, -4 },
{ 58148, 10, -4 },
{ 82642, 10, -4 },
{ 82642, 10, -4 },
{ 68935, 10, -4 },
{ 62735, 10, -4 },
{ 56535, 10, -4 },
{ 29543, 10, -4 },
{ 22217, 10, -4 },
{ 39631, 10, -4 },
{ 31442, 10, -4 },
{ 28307, 10, -4 },
{ 75023, 10, -4 },
{ 67218, 10, -4 },
{ 63224, 10, -4 },
{ 38738, 10, -4 },
{ 17332, 10, -4 },
{ 16474, 10, -4 },
{ 85957, 10, -4 }
},
y {
{ 23303, 10, -4 },
{ -26955, 10, -4 },
{ 4392, 10, -4 },
{ 14392, 10, -4 },
{ -608, 10, -4 },
{ 4392, 10, -4 },
{ -2279, 10, -4 },
{ 1744, 10, -3 },
{ 19392, 10, -4 },
{ 14392, 10, -4 },
{ 1345, 10, -4 },
{ -10326, 10, -4 },
{ 9392, 10, -4 },
{ -11356, 10, -4 },
{ 24392, 10, -4 },
{ -1047, 10, -4 },
{ 6853, 10, -4 },
{ 26955, 10, -4 },
{ -19832, 10, -4 },
{ -9382, 10, -4 },
{ -18838, 10, -4 },
{ -406, 10, -3 },
{ -5613, 10, -4 },
{ 7839, 10, -4 },
{ 24142, 10, -4 },
{ 24142, 10, -4 },
{ 20218, 10, -4 },
{ 13316, 10, -4 },
{ -4324, 10, -4 },
{ -1747, 10, -4 },
{ -16526, 10, -4 },
{ -10986, 10, -4 },
{ 5245, 10, -4 },
{ 1354, 10, -3 },
{ 24392, 10, -4 },
{ 30592, 10, -4 },
{ 24392, 10, -4 },
{ 4892, 10, -4 },
{ 1724, 10, -4 },
{ 938, 10, -3 },
{ 12515, 10, -4 },
{ 4327, 10, -4 },
{ 28861, 10, -4 },
{ 32855, 10, -4 },
{ 2505, 10, -3 },
{ -25464, 10, -4 },
{ -4904, 10, -4 },
{ -1284, 10, -3 },
{ 20772, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
8
},
aid2 {
22,
15,
23,
24,
17,
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 536, 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 2
},
{
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 1
},
{
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 0
},
{
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 '00000371E07830000000000000000000000000000001830000003040
00000000000060000000001A00000800000F448080000200000002008802A05200000000002000
0000080100004800001200010000400004800008010388C8F08F80000000000000008000040000
20000180000C000000'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 "(3S,3aS,5aS,5bR,10aR,10bS)-3-hydroxy-3,3a,5b-trimethyl-1,2
,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a]fluoren-8-one"
},
{
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 "(3S,3aS,5aS,5bR,10aR,10bS)-3-hydroxy-3,3a,5b-trimethyl-1,2
,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a]fluoren-8-one"
},
{
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 "(3S,3aS,5aS,5bR,10aR,10bS)-3-hydroxy-3,3a,5b-
trimethyl-1,2,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a
]fluoren-8-one"
},
{
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 "(3S,3aS,5aS,5bR,10aR,10bS)-3-hydroxy-3,3a,5b-trimethyl-1,2
,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a]fluoren-8-one"
},
{
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 "(3S,3aS,5aS,5bR,10aR,10bS)-3,3a,5b-trimethyl-3-oxidanyl-1,
2,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a]fluoren-8-one"
},
{
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 "(3S,3aS,5aS,5bR,10aR,10bS)-3-hydroxy-3,3a,5b-trimethyl-1,2
,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a]fluoren-8-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8
-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14-,15+,16+,17+,18+,1
9+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQETXCPBBLHUIB-UGCZWRCOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "288.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC(=O)C=C1CC3C2CCC4(C3CCC4(C)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CCC(=O)C=C1C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)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 "2021.05.07"
},
value fval { 373, 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 "288.208930132"
}
},
count {
heavy-atom 21,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}