PC-Compounds ::= {
{
id {
id cid 93057
},
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
},
element {
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
}
},
bonds {
aid1 {
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,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22
},
aid2 {
15,
23,
4,
5,
9,
12,
6,
7,
24,
8,
14,
15,
10,
13,
25,
8,
26,
27,
28,
29,
11,
30,
31,
11,
16,
32,
33,
34,
35,
36,
17,
37,
38,
39,
40,
41,
20,
18,
19,
18,
42,
43,
21,
22,
44,
45,
46,
47,
48,
23,
49,
23,
50,
51
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 9,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 8,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 10,
bottom 13,
below 25,
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
},
conformers {
{
x {
{ 90465, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 65431, 10, -4 },
{ 80319, 10, -4 },
{ 91493, 10, -4 },
{ 4751, 10, -3 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 100622, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 86219, 10, -4 },
{ 78414, 10, -4 },
{ 7442, 10, -3 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 9809, 10, -3 },
{ 106281, 10, -4 },
{ 103153, 10, -4 },
{ 381, 10, -2 },
{ 26718, 10, -4 },
{ 22647, 10, -4 }
},
y {
{ 2492, 10, -3 },
{ -24462, 10, -4 },
{ 6062, 10, -4 },
{ -3938, 10, -4 },
{ 9109, 10, -4 },
{ -8938, 10, -4 },
{ -6986, 10, -4 },
{ 1062, 10, -4 },
{ 11062, 10, -4 },
{ -3938, 10, -4 },
{ 6062, 10, -4 },
{ 16062, 10, -4 },
{ -19353, 10, -4 },
{ 18625, 10, -4 },
{ 14973, 10, -4 },
{ -9007, 10, -4 },
{ -24631, 10, -4 },
{ -19423, 10, -4 },
{ -3366, 10, -4 },
{ 1089, 10, -3 },
{ -2492, 10, -3 },
{ -8645, 10, -4 },
{ -19495, 10, -4 },
{ -1239, 10, -3 },
{ -13131, 10, -4 },
{ -12655, 10, -4 },
{ -10078, 10, -4 },
{ -3086, 10, -4 },
{ 5209, 10, -4 },
{ 15811, 10, -4 },
{ 15811, 10, -4 },
{ 11888, 10, -4 },
{ 4985, 10, -4 },
{ 16062, 10, -4 },
{ 22262, 10, -4 },
{ 16062, 10, -4 },
{ -25157, 10, -4 },
{ -18198, 10, -4 },
{ 20531, 10, -4 },
{ 24525, 10, -4 },
{ 16719, 10, -4 },
{ -2939, 10, -3 },
{ -2936, 10, -3 },
{ 1301, 10, -4 },
{ 1455, 10, -4 },
{ 523, 10, -3 },
{ 8358, 10, -4 },
{ 16549, 10, -4 },
{ -3112, 10, -3 },
{ -2792, 10, -4 },
{ -9659, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6
},
aid2 {
12,
24,
14,
25
}
}
}
}
}
},
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 { 653, 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 0
},
{
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 '00000371E07830000000000000000000000000000001800000003040
80000000000060800000001A00000000000F048080000200000000008802A05200000000002000
000008010000480800120001000000000080000881030888C08F80000000000000000000040000
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 "(8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,
14,15,16-decahydrocyclopenta[a]phenanthren-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 "(8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,
14,15,16-decahydrocyclopenta[a]phenanthren-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 "(8S,13S,14S,17S)-17-acetyl-13,
17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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 "(8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,
14,15,16-decahydrocyclopenta[a]phenanthren-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 "(8S,13S,14S,17S)-17-ethanoyl-13,17-dimethyl-1,2,6,7,8,11,1
2,14,15,16-decahydrocyclopenta[a]phenanthren-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 "(8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,
14,15,16-decahydrocyclopenta[a]phenanthren-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/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23
)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JWAHBTQSSMYISL-MHTWAQMVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "312.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "312.4"
},
{
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)C1(CCC2C1(CCC3=C4CCC(=O)C=C4CCC23)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@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)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 { 341, 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 "312.208930132"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}