PC-Compounds ::= {
{
id {
id cid 220338
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
20,
20,
20,
21,
21,
22,
22
},
aid2 {
19,
50,
19,
4,
5,
7,
14,
6,
8,
23,
9,
12,
24,
10,
17,
19,
11,
25,
26,
13,
27,
28,
13,
18,
11,
29,
30,
31,
32,
15,
33,
34,
35,
36,
37,
38,
39,
16,
40,
41,
18,
20,
21,
42,
43,
44,
45,
46,
47,
48,
22,
49,
51,
52
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 7,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 12,
bottom 9,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 17,
bottom 10,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 18,
bottom 20,
below 21,
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
},
conformers {
{
x {
{ 23038, 10, -4 },
{ 38137, 10, -4 },
{ 46876, 10, -4 },
{ 46876, 10, -4 },
{ 55536, 10, -4 },
{ 37937, 10, -4 },
{ 37937, 10, -4 },
{ 55536, 10, -4 },
{ 64196, 10, -4 },
{ 28876, 10, -4 },
{ 28876, 10, -4 },
{ 55376, 10, -4 },
{ 64196, 10, -4 },
{ 46876, 10, -4 },
{ 64356, 10, -4 },
{ 73377, 10, -4 },
{ 43036, 10, -4 },
{ 73296, 10, -4 },
{ 33037, 10, -4 },
{ 83377, 10, -4 },
{ 7841, 10, -3 },
{ 73444, 10, -4 },
{ 46941, 10, -4 },
{ 62864, 10, -4 },
{ 41982, 10, -4 },
{ 34, 10, -1 },
{ 51551, 10, -4 },
{ 59521, 10, -4 },
{ 22767, 10, -4 },
{ 26785, 10, -4 },
{ 26785, 10, -4 },
{ 22767, 10, -4 },
{ 53195, 10, -4 },
{ 49284, 10, -4 },
{ 66317, 10, -4 },
{ 70302, 10, -4 },
{ 53076, 10, -4 },
{ 46876, 10, -4 },
{ 40676, 10, -4 },
{ 68329, 10, -4 },
{ 60346, 10, -4 },
{ 37703, 10, -4 },
{ 46198, 10, -4 },
{ 4837, 10, -3 },
{ 7863, 10, -3 },
{ 83353, 10, -4 },
{ 89577, 10, -4 },
{ 83401, 10, -4 },
{ 8461, 10, -3 },
{ 2, 10, 0 },
{ 76564, 10, -4 },
{ 67244, 10, -4 }
},
y {
{ -24249, 10, -4 },
{ -32735, 10, -4 },
{ -69, 10, -4 },
{ -10069, 10, -4 },
{ 4931, 10, -4 },
{ -15416, 10, -4 },
{ 5277, 10, -4 },
{ -15069, 10, -4 },
{ -69, 10, -4 },
{ -10278, 10, -4 },
{ 139, 10, -4 },
{ 15346, 10, -4 },
{ -10069, 10, -4 },
{ 9931, 10, -4 },
{ 20623, 10, -4 },
{ 15415, 10, -4 },
{ -24018, 10, -4 },
{ 4999, 10, -4 },
{ -24134, 10, -4 },
{ 15376, 10, -4 },
{ 24056, 10, -4 },
{ 32735, 10, -4 },
{ -18569, 10, -4 },
{ 9237, 10, -4 },
{ 9975, 10, -4 },
{ 10067, 10, -4 },
{ -19819, 10, -4 },
{ -19819, 10, -4 },
{ -9217, 10, -4 },
{ -16114, 10, -4 },
{ 5976, 10, -4 },
{ -922, 10, -4 },
{ 2115, 10, -3 },
{ 14191, 10, -4 },
{ -15896, 10, -4 },
{ -8993, 10, -4 },
{ 9931, 10, -4 },
{ 16131, 10, -4 },
{ 9931, 10, -4 },
{ 25383, 10, -4 },
{ 25352, 10, -4 },
{ -2718, 10, -3 },
{ -29351, 10, -4 },
{ -20856, 10, -4 },
{ 1837, 10, -4 },
{ 9177, 10, -4 },
{ 15353, 10, -4 },
{ 21576, 10, -4 },
{ 24032, 10, -4 },
{ -29654, 10, -4 },
{ 38093, 10, -4 },
{ 32759, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
3,
4,
5,
6,
16
},
aid2 {
14,
23,
24,
17,
20
}
}
}
}
}
},
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 { 534, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 2
},
{
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 '00000371E07830000000000000000000000000000000000000003060
80000000000000C00000001A00000800000F00808000020800000200880220D208000000002000
0008080100000800001200010000400004800008000388C8F08F80000000000000000000040000
200000000000000000'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,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9
,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid"
},
{
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,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6
,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid"
},
{
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,4aR,4bS,7S,1
0aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10
a-octahydro-2H-phenanthrene-1-carboxylic acid"
},
{
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,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6
,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid"
},
{
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,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6
,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid"
},
{
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,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9
,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,
3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,
19+,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 "MHVJRKBZMUDEEV-APQLOABGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 55, 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 "302.224580195"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=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@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)
C=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 { 373, 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 "302.224580195"
}
},
count {
heavy-atom 22,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}