PC-Compounds ::= {
{
id {
id cid 71232
},
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
},
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,
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,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
8,
58,
22,
4,
5,
12,
26,
8,
9,
17,
6,
13,
27,
7,
10,
28,
11,
16,
18,
14,
20,
10,
29,
30,
31,
32,
15,
19,
33,
14,
34,
35,
15,
36,
37,
38,
39,
40,
41,
21,
23,
42,
43,
44,
45,
46,
47,
48,
22,
49,
50,
24,
51,
52,
22,
53,
54,
55,
56,
57,
25,
59,
60,
61,
62,
63
},
order {
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 12,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 9,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 6,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 16,
bottom 11,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 14,
bottom 4,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 15,
bottom 19,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 23,
bottom 21,
below 42,
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
},
conformers {
{
x {
{ 80319, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4743, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 73931, 10, -4 },
{ 47587, 10, -4 },
{ 38076, 10, -4 },
{ 91493, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 38435, 10, -4 },
{ 100622, 10, -4 },
{ 108722, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47463, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 32927, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 94969, 10, -4 },
{ 87041, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 44634, 10, -4 },
{ 38554, 10, -4 },
{ 32236, 10, -4 },
{ 84476, 10, -4 },
{ 97146, 10, -4 },
{ 105074, 10, -4 },
{ 112358, 10, -4 },
{ 113744, 10, -4 },
{ 105087, 10, -4 }
},
y {
{ 19472, 10, -4 },
{ -23614, 10, -4 },
{ -3091, 10, -4 },
{ 6909, 10, -4 },
{ -8091, 10, -4 },
{ -3091, 10, -4 },
{ -8159, 10, -4 },
{ 9956, 10, -4 },
{ 11909, 10, -4 },
{ 6909, 10, -4 },
{ -18575, 10, -4 },
{ -6138, 10, -4 },
{ -18506, 10, -4 },
{ 1909, 10, -4 },
{ -23784, 10, -4 },
{ -2519, 10, -4 },
{ 16909, 10, -4 },
{ 184, 10, -3 },
{ -24073, 10, -4 },
{ 1582, 10, -3 },
{ -7798, 10, -4 },
{ -18648, 10, -4 },
{ 748, 10, -3 },
{ 11737, 10, -4 },
{ 17601, 10, -4 },
{ -11543, 10, -4 },
{ -12284, 10, -4 },
{ 1159, 10, -4 },
{ 16659, 10, -4 },
{ 16659, 10, -4 },
{ 12735, 10, -4 },
{ 5832, 10, -4 },
{ -27075, 10, -4 },
{ -11807, 10, -4 },
{ -923, 10, -3 },
{ -2431, 10, -3 },
{ -17351, 10, -4 },
{ -2238, 10, -4 },
{ 6056, 10, -4 },
{ -28543, 10, -4 },
{ -28512, 10, -4 },
{ 674, 10, -4 },
{ 16909, 10, -4 },
{ 23109, 10, -4 },
{ 16909, 10, -4 },
{ 1793, 10, -4 },
{ 804, 10, -3 },
{ 1888, 10, -4 },
{ -28832, 10, -4 },
{ -28802, 10, -4 },
{ 20954, 10, -4 },
{ 20135, 10, -4 },
{ -1945, 10, -4 },
{ -8812, 10, -4 },
{ 736, 10, -3 },
{ 13678, 10, -4 },
{ 7599, 10, -4 },
{ 24073, 10, -4 },
{ 6603, 10, -4 },
{ 7422, 10, -4 },
{ 12579, 10, -4 },
{ 21236, 10, -4 },
{ 22623, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
3,
4,
5,
6,
7,
8,
11,
16
},
aid2 {
26,
17,
27,
28,
18,
1,
33,
23
}
}
}
}
}
},
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 { 556, 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 '00000371F07830000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F448080000200000002000800801000000000000000
0000000100000000001200000000400004000000000188C8F08F80000000000000008000040000
20000180000C000000'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 "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl
-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre
n-3-one"
},
{
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 "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl
-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre
n-3-one"
},
{
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 "(1S,5S,8R,9S,10S,13S
,14S,17S)-17-hydroxy-1,10,13-trimethyl-17-propyl-2,4,5,6,7,8
,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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 "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl
-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre
n-3-one"
},
{
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 "(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-17-oxidany
l-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthr
en-3-one"
},
{
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 "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl
-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre
n-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24
)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3/t15-,16-,
18-,19-,20-,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IMFNBOMNWHWKQD-MXENSADDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "346.287180451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H38O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC1(CCC2C1(CCC3C2CCC4C3(C(CC(=O)C4)C)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3([C
@H](CC(=O)C4)C)C)C)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 { 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 "346.287180451"
}
},
count {
heavy-atom 25,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}