PC-Compounds ::= {
{
id {
id cid 72326
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
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,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32
},
aid2 {
25,
76,
27,
77,
4,
5,
12,
21,
6,
11,
22,
7,
13,
33,
8,
14,
34,
10,
19,
24,
9,
17,
35,
15,
20,
27,
16,
18,
36,
15,
37,
38,
16,
39,
40,
14,
41,
42,
43,
44,
45,
46,
47,
48,
23,
28,
49,
25,
29,
30,
26,
50,
51,
23,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
26,
65,
66,
67,
68,
69,
31,
32,
70,
71,
72,
73,
74,
75,
78,
79,
80,
81,
82
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 11,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 7,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 8,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 19,
bottom 10,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 17,
bottom 9,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 18,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 23,
bottom 28,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 26,
bottom 18,
below 65,
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 },
{ 114608, 10, -4 },
{ 70628, 10, -4 },
{ 79288, 10, -4 },
{ 61968, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 88228, 10, -4 },
{ 97288, 10, -4 },
{ 52787, 10, -4 },
{ 88228, 10, -4 },
{ 70789, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 97288, 10, -4 },
{ 61808, 10, -4 },
{ 90329, 10, -4 },
{ 43433, 10, -4 },
{ 43599, 10, -4 },
{ 104911, 10, -4 },
{ 77056, 10, -4 },
{ 82709, 10, -4 },
{ 100619, 10, -4 },
{ 52945, 10, -4 },
{ 34037, 10, -4 },
{ 3412, 10, -3 },
{ 105987, 10, -4 },
{ 83593, 10, -4 },
{ 38467, 10, -4 },
{ 48466, 10, -4 },
{ 86626, 10, -4 },
{ 73824, 10, -4 },
{ 69329, 10, -4 },
{ 79223, 10, -4 },
{ 813, 10, -2 },
{ 5282, 10, -3 },
{ 84182, 10, -4 },
{ 92164, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 99379, 10, -4 },
{ 103397, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 92513, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 108604, 10, -4 },
{ 110252, 10, -4 },
{ 72306, 10, -4 },
{ 81041, 10, -4 },
{ 81805, 10, -4 },
{ 76884, 10, -4 },
{ 8483, 10, -3 },
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{ 1065, 10, -2 },
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{ 59145, 10, -4 },
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{ 46745, 10, -4 },
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{ 32075, 10, -4 },
{ 28004, 10, -4 },
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{ 110009, 10, -4 },
{ 33085, 10, -4 },
{ 35387, 10, -4 },
{ 43848, 10, -4 },
{ 43109, 10, -4 },
{ 51587, 10, -4 },
{ 53824, 10, -4 },
{ 2, 10, 0 },
{ 120001, 10, -4 },
{ 92534, 10, -4 },
{ 88507, 10, -4 },
{ 80718, 10, -4 },
{ 69648, 10, -4 },
{ 71944, 10, -4 }
},
y {
{ -26896, 10, -4 },
{ 3969, 10, -4 },
{ -11372, 10, -4 },
{ -6372, 10, -4 },
{ -6372, 10, -4 },
{ 3628, 10, -4 },
{ -11441, 10, -4 },
{ 8974, 10, -4 },
{ 3836, 10, -4 },
{ -21857, 10, -4 },
{ -11719, 10, -4 },
{ -21788, 10, -4 },
{ 3628, 10, -4 },
{ 8628, 10, -4 },
{ -6581, 10, -4 },
{ -27065, 10, -4 },
{ 19113, 10, -4 },
{ -27354, 10, -4 },
{ -58, 10, -2 },
{ 10843, 10, -4 },
{ -19033, 10, -4 },
{ -15769, 10, -4 },
{ 20266, 10, -4 },
{ -1441, 10, -4 },
{ -21929, 10, -4 },
{ -1108, 10, -3 },
{ -1097, 10, -4 },
{ 26505, 10, -4 },
{ -36034, 10, -4 },
{ -35995, 10, -4 },
{ 36034, 10, -4 },
{ 24367, 10, -4 },
{ -2122, 10, -4 },
{ 12127, 10, -4 },
{ 139, 10, -2 },
{ -30357, 10, -4 },
{ -16417, 10, -4 },
{ -16509, 10, -4 },
{ -27592, 10, -4 },
{ -20632, 10, -4 },
{ 9454, 10, -4 },
{ 2551, 10, -4 },
{ 13377, 10, -4 },
{ 13377, 10, -4 },
{ -12418, 10, -4 },
{ -552, 10, -3 },
{ -31825, 10, -4 },
{ -31794, 10, -4 },
{ 24916, 10, -4 },
{ -1134, 10, -4 },
{ -98, 10, -3 },
{ 5863, 10, -4 },
{ 13992, 10, -4 },
{ -23018, 10, -4 },
{ -23782, 10, -4 },
{ -15048, 10, -4 },
{ -1789, 10, -3 },
{ -21595, 10, -4 },
{ -13648, 10, -4 },
{ 22229, 10, -4 },
{ 26321, 10, -4 },
{ -1489, 10, -4 },
{ 4759, 10, -4 },
{ -1393, 10, -4 },
{ -28129, 10, -4 },
{ -5227, 10, -4 },
{ -12093, 10, -4 },
{ -5877, 10, -4 },
{ -5816, 10, -4 },
{ -32954, 10, -4 },
{ -41415, 10, -4 },
{ -39113, 10, -4 },
{ -39116, 10, -4 },
{ -41352, 10, -4 },
{ -32874, 10, -4 },
{ -23775, 10, -4 },
{ 911, 10, -4 },
{ 34153, 10, -4 },
{ 41941, 10, -4 },
{ 37914, 10, -4 },
{ 2895, 10, -3 },
{ 18459, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
8,
9,
10,
17,
25
},
aid2 {
21,
22,
33,
34,
24,
35,
27,
36,
28,
1
}
}
}
}
}
},
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 { 786, 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 2
},
{
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 '00000371F07830000000000000000000000000000001800000003060
C1800000000060C00000001A00000800000F14A080020200000002008002004200000000002000
0000000000000800100200010000400004800000000180C0F00F8000000000000000C000060000
300001000008000000'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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymet
hyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,1
3,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol"
},
{
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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymet
hyl)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11
b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol"
},
{
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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13
aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,
11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol"
},
{
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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymet
hyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,1
2,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol"
},
{
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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymet
hyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,1
2,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol"
},
{
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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-
5a,5b,8,8,11a-pentamethyl-3a-methylol-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,1
3b-hexadecahydrocyclopenta[a]chrysen-9-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(
25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1
,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,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 "FVWJYYTZTCVBKE-ROUWMTJPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 83, 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 "442.381080833"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H50O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C
([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO"
},
{
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 { 405, 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 "442.381080833"
}
},
count {
heavy-atom 32,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}