PC-Compounds ::= {
{
id {
id cid 58587656
},
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
},
element {
u,
o,
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
},
charge {
{
aid 1,
value 2
},
{
aid 22,
value -1
},
{
aid 23,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
23,
23,
23
},
aid2 {
22,
23,
22,
4,
6,
9,
10,
5,
24,
25,
7,
26,
27,
8,
11,
8,
28,
29,
12,
30,
31,
32,
33,
34,
35,
13,
36,
37,
38,
39,
14,
40,
15,
16,
41,
42,
43,
17,
44,
18,
45,
19,
46,
20,
21,
47,
48,
49,
22,
50,
51,
52,
53
},
order {
complex,
complex,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 6,
lbottom 36,
right 13,
rtop 40,
rbottom 14,
parity opposite,
type planar
},
planar {
left 14,
ltop 13,
lbottom 15,
right 16,
rtop 44,
rbottom 17,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 45,
right 18,
rtop 46,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 18,
lbottom 20,
right 21,
rtop 50,
rbottom 22,
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
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 33291, 10, -4 },
{ 59081, 10, -4 },
{ 6135, 10, -3 },
{ 52881, 10, -4 },
{ 5269, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 6135, 10, -3 },
{ 50611, 10, -4 },
{ 7001, 10, -3 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 78671, 10, -4 },
{ 81962, 10, -4 },
{ 88162, 10, -4 },
{ 75762, 10, -4 }
},
y {
{ 394, 10, -2 },
{ 394, 10, -2 },
{ -406, 10, -2 },
{ -506, 10, -2 },
{ -556, 10, -2 },
{ -356, 10, -2 },
{ -506, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ -3194, 10, -3 },
{ -256, 10, -2 },
{ -356, 10, -2 },
{ -206, 10, -2 },
{ -106, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ 344, 10, -2 },
{ 494, 10, -2 },
{ -49523, 10, -4 },
{ -56426, 10, -4 },
{ -6035, 10, -3 },
{ -6035, 10, -3 },
{ -56426, 10, -4 },
{ -49523, 10, -4 },
{ -344, 10, -2 },
{ -406, 10, -2 },
{ -468, 10, -2 },
{ -2884, 10, -3 },
{ -2657, 10, -3 },
{ -3504, 10, -3 },
{ -225, 10, -2 },
{ -40969, 10, -4 },
{ -325, 10, -2 },
{ -30231, 10, -4 },
{ -237, 10, -2 },
{ -231, 10, -4 },
{ -25, 10, -2 },
{ -10969, 10, -4 },
{ -87, 10, -2 },
{ 75, 10, -2 },
{ 63, 10, -2 },
{ 29769, 10, -4 },
{ 275, 10, -2 },
{ 19031, 10, -4 },
{ 213, 10, -2 },
{ 556, 10, -2 },
{ 494, 10, -2 },
{ 494, 10, -2 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 528, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07820000000000000000000000020000000000000002000
00000000000000000000001A00000000000E008080000200000000008802205200000000002000
000808000000480800020001000000000080000881030080C00F00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyc
lohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+)"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-
cyclohexenyl)-1-nona-2,4,6,8-tetraenone;uranium(2+)"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbanide;(2E,4E,6E,8E)-3,7-di
methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+)"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyc
lohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+)"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyc
lohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+)"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyc
lohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+)"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H27O.CH3.U/c1-16(8-6-9-17(2)13-15-21)11-12-19-
18(3)10-7-14-20(19,4)5;;/h6,8-9,11-13H,7,10,14H2,1-5H3;1H3;/q2*-1;+2/b9-6+,12-
11+,16-8+,17-13+;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NPKSEEADZUNBCT-JUIHMFJESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.28045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H30OU"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[CH3-].CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=C[C-]=O)C)C.[U+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[CH3-].CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/[C-]=O)/C)/C.[
U+2]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 171, 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 "536.28045"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}