PC-Compounds ::= {
{
id {
id cid 489941
},
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,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
32,
32,
32,
33,
33,
33
},
aid2 {
24,
31,
79,
31,
5,
6,
10,
18,
7,
11,
34,
8,
14,
21,
9,
16,
22,
13,
17,
35,
12,
15,
36,
12,
37,
38,
13,
39,
40,
41,
42,
43,
44,
20,
45,
46,
24,
28,
29,
23,
47,
48,
19,
26,
49,
50,
51,
20,
25,
31,
52,
53,
54,
55,
56,
57,
58,
59,
24,
60,
61,
30,
62,
63,
27,
64,
30,
32,
33,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
order {
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 10,
bottom 6,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 11,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 8,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 16,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 17,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 12,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 20,
bottom 25,
below 31,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 2, 10, 0 },
{ 109251, 10, -4 },
{ 100707, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 4751, 10, -3 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 65431, 10, -4 },
{ 5661, 10, -3 },
{ 56451, 10, -4 },
{ 65271, 10, -4 },
{ 8287, 10, -3 },
{ 38076, 10, -4 },
{ 38242, 10, -4 },
{ 8287, 10, -3 },
{ 71698, 10, -4 },
{ 91931, 10, -4 },
{ 91931, 10, -4 },
{ 77352, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 101369, 10, -4 },
{ 82619, 10, -4 },
{ 91931, 10, -4 },
{ 33109, 10, -4 },
{ 43109, 10, -4 },
{ 101369, 10, -4 },
{ 100629, 10, -4 },
{ 9683, 10, -3 },
{ 86831, 10, -4 },
{ 63972, 10, -4 },
{ 73865, 10, -4 },
{ 47463, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 78824, 10, -4 },
{ 86806, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 66949, 10, -4 },
{ 75684, 10, -4 },
{ 76448, 10, -4 },
{ 94022, 10, -4 },
{ 9804, 10, -3 },
{ 71526, 10, -4 },
{ 79473, 10, -4 },
{ 83178, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 103459, 10, -4 },
{ 107477, 10, -4 },
{ 77191, 10, -4 },
{ 27728, 10, -4 },
{ 3003, 10, -3 },
{ 3849, 10, -3 },
{ 37752, 10, -4 },
{ 4623, 10, -3 },
{ 48466, 10, -4 },
{ 107477, 10, -4 },
{ 103459, 10, -4 },
{ 102235, 10, -4 },
{ 99868, 10, -4 },
{ 91426, 10, -4 },
{ 92164, 10, -4 },
{ 83669, 10, -4 },
{ 81498, 10, -4 },
{ 114644, 10, -4 }
},
y {
{ -25933, 10, -4 },
{ 4932, 10, -4 },
{ -10134, 10, -4 },
{ -1041, 10, -3 },
{ -541, 10, -3 },
{ -541, 10, -3 },
{ -10478, 10, -4 },
{ 459, 10, -3 },
{ -20894, 10, -4 },
{ -20825, 10, -4 },
{ 459, 10, -3 },
{ -26102, 10, -4 },
{ 959, 10, -3 },
{ -10756, 10, -4 },
{ -26391, 10, -4 },
{ -4837, 10, -4 },
{ 9937, 10, -4 },
{ -1807, 10, -3 },
{ 4799, 10, -4 },
{ -5618, 10, -4 },
{ -14806, 10, -4 },
{ -478, 10, -4 },
{ -10117, 10, -4 },
{ -20966, 10, -4 },
{ 10151, 10, -4 },
{ 20784, 10, -4 },
{ 26353, 10, -4 },
{ -35071, 10, -4 },
{ -35032, 10, -4 },
{ 21001, 10, -4 },
{ -135, 10, -4 },
{ 35071, 10, -4 },
{ 34955, 10, -4 },
{ -116, 10, -3 },
{ 1309, 10, -3 },
{ -29394, 10, -4 },
{ -26629, 10, -4 },
{ -1967, 10, -3 },
{ 10416, 10, -4 },
{ 3514, 10, -4 },
{ -30862, 10, -4 },
{ -30831, 10, -4 },
{ 1434, 10, -3 },
{ 1434, 10, -3 },
{ -15454, 10, -4 },
{ -15546, 10, -4 },
{ -171, 10, -4 },
{ -17, 10, -4 },
{ -22055, 10, -4 },
{ -2282, 10, -3 },
{ -14085, 10, -4 },
{ -11455, 10, -4 },
{ -4557, 10, -4 },
{ -16927, 10, -4 },
{ -20632, 10, -4 },
{ -12685, 10, -4 },
{ -526, 10, -4 },
{ 5721, 10, -4 },
{ -431, 10, -4 },
{ -4264, 10, -4 },
{ -11131, 10, -4 },
{ 4314, 10, -4 },
{ 11212, 10, -4 },
{ 2378, 10, -3 },
{ -31992, 10, -4 },
{ -40452, 10, -4 },
{ -3815, 10, -3 },
{ -38153, 10, -4 },
{ -4039, 10, -3 },
{ -31912, 10, -4 },
{ 1994, 10, -3 },
{ 26838, 10, -4 },
{ 32033, 10, -4 },
{ 40476, 10, -4 },
{ 38108, 10, -4 },
{ 38117, 10, -4 },
{ 40288, 10, -4 },
{ 31793, 10, -4 },
{ 1874, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
9,
19
},
aid2 {
18,
34,
21,
22,
35,
36,
31
}
}
}
}
}
},
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 { 927, 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 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 1
},
{
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 '00000371F07830000000000000000000000000000000000000003060
C1820000000000C00000001A00000800000F048080000208000002008802A0D208000000002000
0000080100000800001200010000400004C00008000388C8F08F80000000000000008000040000
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 "(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamet
hyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-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 "(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamet
hyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-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 "(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6<
I>a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a<
/I>,11,12,13,14,14a-dodecahydro-3H-picene-4a-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 "(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamet
hyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-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 "(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamet
hyl-10-oxidanylidene-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-
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 "(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,9,9,12a-
heptamethyl-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxyli
c 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/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(
20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22
H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UMYJVVZWBKIXQQ-QALSDZMNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 74, 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 "454.34469533"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H46O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)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@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]
4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)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 { 544, 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 "454.34469533"
}
},
count {
heavy-atom 33,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}