PC-Compounds ::= {
{
id {
id cid 3032570
},
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
},
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,
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,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
24,
24,
24
},
aid2 {
23,
55,
23,
56,
22,
5,
9,
10,
16,
6,
12,
25,
7,
14,
26,
8,
11,
27,
15,
17,
19,
11,
28,
29,
13,
22,
30,
31,
32,
13,
33,
34,
35,
36,
18,
37,
38,
18,
20,
39,
40,
41,
21,
42,
43,
44,
45,
46,
47,
23,
48,
49,
23,
50,
51,
24,
52,
53,
54
},
order {
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,
double,
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 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 12,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 17,
bottom 15,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 22,
bottom 13,
below 30,
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
},
conformers {
{
x {
{ 23079, 10, -4 },
{ 28046, 10, -4 },
{ 84221, 10, -4 },
{ 78331, 10, -4 },
{ 78331, 10, -4 },
{ 6967, 10, -3 },
{ 6101, 10, -3 },
{ 5191, 10, -3 },
{ 6967, 10, -3 },
{ 87793, 10, -4 },
{ 6101, 10, -3 },
{ 87793, 10, -4 },
{ 93629, 10, -4 },
{ 69831, 10, -4 },
{ 5183, 10, -3 },
{ 78331, 10, -4 },
{ 42642, 10, -4 },
{ 60851, 10, -4 },
{ 51987, 10, -4 },
{ 42476, 10, -4 },
{ 33163, 10, -4 },
{ 90899, 10, -4 },
{ 33079, 10, -4 },
{ 100684, 10, -4 },
{ 7923, 10, -3 },
{ 77064, 10, -4 },
{ 68371, 10, -4 },
{ 73656, 10, -4 },
{ 65685, 10, -4 },
{ 93918, 10, -4 },
{ 5889, 10, -3 },
{ 54904, 10, -4 },
{ 85282, 10, -4 },
{ 93167, 10, -4 },
{ 98238, 10, -4 },
{ 98238, 10, -4 },
{ 72011, 10, -4 },
{ 75922, 10, -4 },
{ 84531, 10, -4 },
{ 78331, 10, -4 },
{ 72131, 10, -4 },
{ 46724, 10, -4 },
{ 38742, 10, -4 },
{ 60874, 10, -4 },
{ 58187, 10, -4 },
{ 52035, 10, -4 },
{ 45787, 10, -4 },
{ 38502, 10, -4 },
{ 46485, 10, -4 },
{ 31117, 10, -4 },
{ 27046, 10, -4 },
{ 101963, 10, -4 },
{ 106751, 10, -4 },
{ 99406, 10, -4 },
{ 2, 10, 0 },
{ 31125, 10, -4 }
},
y {
{ -15727, 10, -4 },
{ -24406, 10, -4 },
{ 29787, 10, -4 },
{ 9792, 10, -4 },
{ -208, 10, -4 },
{ -5208, 10, -4 },
{ -208, 10, -4 },
{ -5277, 10, -4 },
{ 14792, 10, -4 },
{ 12839, 10, -4 },
{ 9792, 10, -4 },
{ -3256, 10, -4 },
{ 4792, 10, -4 },
{ -15623, 10, -4 },
{ -15693, 10, -4 },
{ 19792, 10, -4 },
{ 364, 10, -4 },
{ -20901, 10, -4 },
{ 4723, 10, -4 },
{ -2119, 10, -3 },
{ -4915, 10, -4 },
{ 22344, 10, -4 },
{ -15765, 10, -4 },
{ 24406, 10, -4 },
{ -8661, 10, -4 },
{ -9401, 10, -4 },
{ 4042, 10, -4 },
{ 19541, 10, -4 },
{ 19541, 10, -4 },
{ 13801, 10, -4 },
{ 15618, 10, -4 },
{ 8715, 10, -4 },
{ -8925, 10, -4 },
{ -6348, 10, -4 },
{ 644, 10, -4 },
{ 8939, 10, -4 },
{ -21427, 10, -4 },
{ -14468, 10, -4 },
{ 19792, 10, -4 },
{ 25992, 10, -4 },
{ 19792, 10, -4 },
{ 5031, 10, -4 },
{ 5184, 10, -4 },
{ -27101, 10, -4 },
{ 4675, 10, -4 },
{ 10923, 10, -4 },
{ 4771, 10, -4 },
{ -2595, 10, -3 },
{ -25919, 10, -4 },
{ 937, 10, -4 },
{ -5929, 10, -4 },
{ 1834, 10, -3 },
{ 25685, 10, -4 },
{ 30473, 10, -4 },
{ -10345, 10, -4 },
{ -29787, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
10
},
aid2 {
16,
25,
26,
27,
19,
22
}
}
}
}
}
},
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 { 592, 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 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 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 '00000371F07830000000000000000000000000000001800000003060
80000000000060800000001A00000800000F048080000208000002008802A05200000000002000
0000080100000800001200010000400004C00008000388C8F08F8000000000000000C000040000
200001000008000000'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 "1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,
2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,
2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(8S,9S,10R,13S,14S,1
7S)-3,3-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahy
drocyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,
2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,3-bis(oxidanyl
)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]etha
none"
},
{
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 "1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,
2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H32O3/c1-13(22)16-6-7-17-15-5-4-14-12-21(23,24
)11-10-19(14,2)18(15)8-9-20(16,17)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,
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 "RIVRCOOSXOIPAH-DWIKVQACSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "332.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "332.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)O)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 "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(
C4)(O)O)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 { 575, 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 "332.23514488"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}