PC-Compounds ::= {
{
id {
id cid 20055548
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
8,
50,
22,
24,
24,
5,
8,
9,
15,
6,
10,
27,
7,
14,
28,
11,
13,
29,
12,
16,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
17,
19,
38,
18,
39,
40,
41,
42,
43,
23,
44,
45,
18,
21,
46,
47,
20,
48,
49,
22,
51,
52,
22,
53,
54,
55,
56,
57,
25,
26,
58,
59,
60,
61,
62
},
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,
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 8,
bottom 9,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 13,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 4,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 19,
bottom 17,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 21,
below 54,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 117455, 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 },
{ 73472, 10, -4 },
{ 91392, 10, -4 },
{ 99892, 10, -4 },
{ 106281, 10, -4 },
{ 73391, 10, -4 },
{ 82412, 10, -4 },
{ 64203, 10, -4 },
{ 54724, 10, -4 },
{ 64037, 10, -4 },
{ 54641, 10, -4 },
{ 112985, 10, -4 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 100792, 10, -4 },
{ 98626, 10, -4 },
{ 89933, 10, -4 },
{ 95217, 10, -4 },
{ 87247, 10, -4 },
{ 106844, 10, -4 },
{ 114728, 10, -4 },
{ 80451, 10, -4 },
{ 76466, 10, -4 },
{ 119799, 10, -4 },
{ 119799, 10, -4 },
{ 73635, 10, -4 },
{ 93573, 10, -4 },
{ 97484, 10, -4 },
{ 106092, 10, -4 },
{ 99892, 10, -4 },
{ 93692, 10, -4 },
{ 102472, 10, -4 },
{ 100801, 10, -4 },
{ 78439, 10, -4 },
{ 86422, 10, -4 },
{ 68285, 10, -4 },
{ 60304, 10, -4 },
{ 123114, 10, -4 },
{ 52679, 10, -4 },
{ 48608, 10, -4 },
{ 64061, 10, -4 },
{ 49289, 10, -4 },
{ 117585, 10, -4 },
{ 117141, 10, -4 },
{ 108384, 10, -4 },
{ 24637, 10, -4 },
{ 32608, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 }
},
y {
{ 1441, 10, -3 },
{ -25024, 10, -4 },
{ -9991, 10, -4 },
{ 5499, 10, -4 },
{ -4501, 10, -4 },
{ -9501, 10, -4 },
{ -4501, 10, -4 },
{ 8547, 10, -4 },
{ 10499, 10, -4 },
{ -7548, 10, -4 },
{ 5499, 10, -4 },
{ 499, 10, -4 },
{ -9569, 10, -4 },
{ -19916, 10, -4 },
{ 15499, 10, -4 },
{ 18062, 10, -4 },
{ -19985, 10, -4 },
{ -25193, 10, -4 },
{ -3928, 10, -4 },
{ -9208, 10, -4 },
{ -25482, 10, -4 },
{ -20057, 10, -4 },
{ 25482, 10, -4 },
{ -19991, 10, -4 },
{ -24957, 10, -4 },
{ -19924, 10, -4 },
{ -12953, 10, -4 },
{ -13694, 10, -4 },
{ -251, 10, -4 },
{ 15249, 10, -4 },
{ 15249, 10, -4 },
{ -13217, 10, -4 },
{ -1064, 10, -3 },
{ 11325, 10, -4 },
{ 4423, 10, -4 },
{ -3648, 10, -4 },
{ 4647, 10, -4 },
{ -1071, 10, -4 },
{ -2572, 10, -3 },
{ -18761, 10, -4 },
{ 15499, 10, -4 },
{ 21699, 10, -4 },
{ 15499, 10, -4 },
{ 22955, 10, -4 },
{ 15161, 10, -4 },
{ -29953, 10, -4 },
{ -29922, 10, -4 },
{ 738, 10, -4 },
{ 892, 10, -4 },
{ 11879, 10, -4 },
{ -3355, 10, -4 },
{ -10222, 10, -4 },
{ -31682, 10, -4 },
{ -16926, 10, -4 },
{ 21326, 10, -4 },
{ 30083, 10, -4 },
{ 29639, 10, -4 },
{ -29691, 10, -4 },
{ -29722, 10, -4 },
{ -14566, 10, -4 },
{ -16803, 10, -4 },
{ -25281, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
13,
22
},
aid2 {
15,
27,
28,
29,
1,
38,
2
}
}
}
}
}
},
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 { 596, 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 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 4
},
{
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
80000000000060C00000001A00000800000F54A08002020800000600880220D208000000002000
0000080100000800040200210002500004800008200380C0F00F80000000000000008000040000
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 "[(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-
2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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
[(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,1
2,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 "[(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16
-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 "[(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-
2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 "[(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-17-oxidanyl
-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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
[(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,1
2,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-
18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16-,17-,
18+,19+,20-,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 "ODOMHABFTBNARE-JSDYAUHVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "360.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.5"
},
{
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)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(CC)O)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@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)
CC[C@]4(CC)O)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 { 465, 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 "360.26644501"
}
},
count {
heavy-atom 26,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}