PC-Compounds ::= {
{
id {
id cid 8225
},
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
},
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,
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,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
9,
21,
21,
23,
26,
26,
6,
9,
10,
15,
7,
11,
29,
8,
14,
30,
12,
16,
31,
13,
32,
12,
33,
34,
13,
35,
36,
37,
38,
39,
40,
17,
41,
42,
43,
44,
45,
18,
19,
18,
46,
47,
20,
22,
48,
23,
49,
24,
23,
50,
25,
51,
52,
53,
54,
55,
27,
28,
56,
57,
58,
59,
60
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 16,
bottom 12,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 13,
bottom 5,
below 32,
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
},
conformers {
{
x {
{ 112461, 10, -4 },
{ 128924, 10, -4 },
{ 45961, 10, -4 },
{ 37359, 10, -4 },
{ 99892, 10, -4 },
{ 99892, 10, -4 },
{ 91232, 10, -4 },
{ 82572, 10, -4 },
{ 109354, 10, -4 },
{ 91232, 10, -4 },
{ 109354, 10, -4 },
{ 82572, 10, -4 },
{ 11519, 10, -3 },
{ 91392, 10, -4 },
{ 99892, 10, -4 },
{ 73472, 10, -4 },
{ 82412, 10, -4 },
{ 73391, 10, -4 },
{ 64203, 10, -4 },
{ 64037, 10, -4 },
{ 122246, 10, -4 },
{ 54724, 10, -4 },
{ 54641, 10, -4 },
{ 125353, 10, -4 },
{ 135138, 10, -4 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 100792, 10, -4 },
{ 98626, 10, -4 },
{ 89933, 10, -4 },
{ 10498, 10, -3 },
{ 95217, 10, -4 },
{ 87247, 10, -4 },
{ 106844, 10, -4 },
{ 114728, 10, -4 },
{ 80451, 10, -4 },
{ 76466, 10, -4 },
{ 119799, 10, -4 },
{ 119799, 10, -4 },
{ 93573, 10, -4 },
{ 97484, 10, -4 },
{ 106092, 10, -4 },
{ 99892, 10, -4 },
{ 93692, 10, -4 },
{ 78439, 10, -4 },
{ 86422, 10, -4 },
{ 64323, 10, -4 },
{ 64061, 10, -4 },
{ 49391, 10, -4 },
{ 125147, 10, -4 },
{ 119214, 10, -4 },
{ 136416, 10, -4 },
{ 141204, 10, -4 },
{ 133859, 10, -4 },
{ 24637, 10, -4 },
{ 32608, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 }
},
y {
{ 14952, 10, -4 },
{ 9572, 10, -4 },
{ -28124, 10, -4 },
{ -1309, 10, -3 },
{ 24, 10, -2 },
{ -76, 10, -2 },
{ -126, 10, -2 },
{ -76, 10, -2 },
{ 5447, 10, -4 },
{ 74, 10, -2 },
{ -10648, 10, -4 },
{ 24, 10, -2 },
{ -26, 10, -2 },
{ -23015, 10, -4 },
{ 124, 10, -2 },
{ -12669, 10, -4 },
{ -28293, 10, -4 },
{ -23085, 10, -4 },
{ -7028, 10, -4 },
{ -28582, 10, -4 },
{ 17014, 10, -4 },
{ -12307, 10, -4 },
{ -23157, 10, -4 },
{ 2652, 10, -3 },
{ 28582, 10, -4 },
{ -2309, 10, -3 },
{ -28057, 10, -4 },
{ -23023, 10, -4 },
{ -16052, 10, -4 },
{ -16793, 10, -4 },
{ -335, 10, -3 },
{ 9841, 10, -4 },
{ 12149, 10, -4 },
{ 12149, 10, -4 },
{ -16317, 10, -4 },
{ -1374, 10, -3 },
{ 8226, 10, -4 },
{ 1323, 10, -4 },
{ -6747, 10, -4 },
{ 1547, 10, -4 },
{ -28819, 10, -4 },
{ -2186, 10, -3 },
{ 124, 10, -2 },
{ 186, 10, -2 },
{ 124, 10, -2 },
{ -33052, 10, -4 },
{ -33022, 10, -4 },
{ -829, 10, -4 },
{ -34782, 10, -4 },
{ -9145, 10, -4 },
{ 32716, 10, -4 },
{ 27393, 10, -4 },
{ 22515, 10, -4 },
{ 2986, 10, -3 },
{ 34649, 10, -4 },
{ -32791, 10, -4 },
{ -32822, 10, -4 },
{ -17666, 10, -4 },
{ -19903, 10, -4 },
{ -28381, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
9,
16,
16,
18,
19,
20,
22
},
aid2 {
15,
29,
30,
31,
1,
18,
19,
20,
22,
23,
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 { 601, 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 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 6
},
{
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 '00000371F07838000000000000000000000000000001800000003060
C0000000000060C10000001A00000000000F14A09802320E80000400880220D208000208002020
000888010608880C262284311A823A20A4C01108A80780C0F00FA000010000100000C000060000
20000080000C000000'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 "[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,1
2,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate"
},
{
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 "propanoic acid
[(8R,9S,13S,14S,17S)-13-methyl-3-(1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-dec
ahydrocyclopenta[a]phenanthren-17-yl] ester"
},
{
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 "[(8R,9S,13S,14S,17S)-13
-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenant
hren-17-yl] propanoate"
},
{
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 "[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,1
2,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate"
},
{
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 "[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,1
2,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate"
},
{
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 "propionic acid
[(8R,9S,13S,14S,17S)-13-methyl-3-propionyloxy-6,7,8,9,11,12,14,15,16,17-decah
ydrocyclopenta[a]phenanthren-17-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-
18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1
-3H3/t18-,19-,20+,21+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JQIYNMYZKRGDFK-RUFWAXPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "384.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C
4)OC(=O)CC)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 { 526, 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 "384.23005950"
}
},
count {
heavy-atom 28,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}