PC-Compounds ::= {
{
id {
id cid 73659
},
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,
80,
81,
82
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
21,
74,
23,
81,
32,
82,
32,
6,
8,
10,
19,
7,
15,
35,
9,
16,
22,
12,
17,
25,
11,
13,
36,
11,
37,
38,
39,
40,
14,
24,
21,
29,
30,
18,
26,
41,
24,
42,
43,
23,
44,
45,
20,
46,
47,
20,
27,
32,
48,
49,
50,
51,
52,
23,
53,
54,
55,
56,
57,
58,
59,
60,
61,
28,
62,
63,
31,
64,
65,
31,
33,
34,
66,
67,
68,
69,
70,
71,
72,
73,
75,
76,
77,
78,
79,
80
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 16,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 12,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 18,
bottom 26,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 20,
bottom 27,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 23,
bottom 13,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 21,
bottom 16,
below 57,
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,
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,
80,
81,
82
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 25519, 10, -4 },
{ 114608, 10, -4 },
{ 106064, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 70789, 10, -4 },
{ 61808, 10, -4 },
{ 79288, 10, -4 },
{ 43433, 10, -4 },
{ 88228, 10, -4 },
{ 61968, 10, -4 },
{ 43599, 10, -4 },
{ 88228, 10, -4 },
{ 97288, 10, -4 },
{ 77056, 10, -4 },
{ 97288, 10, -4 },
{ 34037, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 70628, 10, -4 },
{ 82709, 10, -4 },
{ 87977, 10, -4 },
{ 106726, 10, -4 },
{ 97288, 10, -4 },
{ 38467, 10, -4 },
{ 48466, 10, -4 },
{ 106726, 10, -4 },
{ 105987, 10, -4 },
{ 102188, 10, -4 },
{ 92188, 10, -4 },
{ 69329, 10, -4 },
{ 5282, 10, -3 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 95522, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 84182, 10, -4 },
{ 92164, 10, -4 },
{ 72306, 10, -4 },
{ 81041, 10, -4 },
{ 81805, 10, -4 },
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{ 33085, 10, -4 },
{ 35387, 10, -4 },
{ 43848, 10, -4 },
{ 43109, 10, -4 },
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{ 53824, 10, -4 },
{ 112835, 10, -4 },
{ 108817, 10, -4 },
{ 2, 10, 0 },
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{ 97522, 10, -4 },
{ 89027, 10, -4 },
{ 86855, 10, -4 },
{ 2559, 10, -3 },
{ 120001, 10, -4 }
},
y {
{ -25933, 10, -4 },
{ -5017, 10, -4 },
{ 4932, 10, -4 },
{ -10134, 10, -4 },
{ -1041, 10, -3 },
{ -541, 10, -3 },
{ -10478, 10, -4 },
{ -541, 10, -3 },
{ -20894, 10, -4 },
{ -20825, 10, -4 },
{ -26102, 10, -4 },
{ 459, 10, -3 },
{ -26391, 10, -4 },
{ 9937, 10, -4 },
{ 459, 10, -3 },
{ -4837, 10, -4 },
{ -10756, 10, -4 },
{ 4799, 10, -4 },
{ -1807, 10, -3 },
{ -5618, 10, -4 },
{ -20966, 10, -4 },
{ -478, 10, -4 },
{ -10117, 10, -4 },
{ 959, 10, -3 },
{ -14806, 10, -4 },
{ 20784, 10, -4 },
{ 10151, 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 },
{ -29394, 10, -4 },
{ -26629, 10, -4 },
{ -1967, 10, -3 },
{ -30862, 10, -4 },
{ -30831, 10, -4 },
{ 143, 10, -2 },
{ 10416, 10, -4 },
{ 3514, 10, -4 },
{ -171, 10, -4 },
{ -17, 10, -4 },
{ -15454, 10, -4 },
{ -15546, 10, -4 },
{ -22055, 10, -4 },
{ -2282, 10, -3 },
{ -14085, 10, -4 },
{ -11455, 10, -4 },
{ -4557, 10, -4 },
{ -27166, 10, -4 },
{ -526, 10, -4 },
{ 5721, 10, -4 },
{ -431, 10, -4 },
{ -3917, 10, -4 },
{ 1579, 10, -3 },
{ -16927, 10, -4 },
{ -20632, 10, -4 },
{ -12685, 10, -4 },
{ 26571, 10, -4 },
{ 19582, 10, -4 },
{ 4314, 10, -4 },
{ 11212, 10, -4 },
{ -31992, 10, -4 },
{ -40452, 10, -4 },
{ -3815, 10, -3 },
{ -38153, 10, -4 },
{ -4039, 10, -3 },
{ -31912, 10, -4 },
{ 1994, 10, -3 },
{ 26838, 10, -4 },
{ -22812, 10, -4 },
{ 32033, 10, -4 },
{ 40476, 10, -4 },
{ 38108, 10, -4 },
{ 38117, 10, -4 },
{ 40288, 10, -4 },
{ 31793, 10, -4 },
{ 1183, 10, -4 },
{ 1874, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
14,
18,
21,
23
},
aid2 {
19,
35,
22,
25,
36,
41,
32,
1,
2
}
}
}
}
}
},
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 { 919, 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 4
},
{
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 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 '00000371F07838000000000000000000000000000000000000003060
C1820000000000C00000001A00000800000F14A08002020800000200880220D208000000002000
0000080100000801101200010000400004800009000388C8F08F8000000000000000C000060000
308000000000000000'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,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,
2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro
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,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,
2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro
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,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptame
thyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropi
cene-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,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,
2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro
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,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-
heptamethyl-10,11-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecah
ydropicene-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,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,
2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro
picene-4a-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/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(
19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,
31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MDZKJHQSJHYOHJ-LLICELPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 65, 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 "472.35526001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H48O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "472.7"
},
{
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(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)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@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(
CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)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 { 778, 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 "472.35526001"
}
},
count {
heavy-atom 34,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}