PC-Compounds ::= {
{
id {
id cid 9818306
},
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
},
element {
o,
o,
o,
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
}
},
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,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
22,
23,
23,
23
},
aid2 {
8,
43,
21,
22,
22,
5,
8,
9,
14,
6,
10,
24,
7,
13,
25,
11,
15,
26,
12,
27,
11,
28,
29,
12,
30,
31,
32,
33,
34,
35,
16,
36,
37,
38,
39,
40,
17,
18,
17,
41,
42,
19,
20,
44,
21,
45,
21,
46,
23,
47,
48,
49
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 11,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 4,
below 27,
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
},
conformers {
{
x {
{ 10382, 10, -3 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 91251, 10, -4 },
{ 91251, 10, -4 },
{ 82591, 10, -4 },
{ 73931, 10, -4 },
{ 100713, 10, -4 },
{ 82591, 10, -4 },
{ 100713, 10, -4 },
{ 73931, 10, -4 },
{ 10655, 10, -3 },
{ 82752, 10, -4 },
{ 91251, 10, -4 },
{ 64831, 10, -4 },
{ 73771, 10, -4 },
{ 6475, 10, -3 },
{ 55562, 10, -4 },
{ 55396, 10, -4 },
{ 46084, 10, -4 },
{ 46, 10, -1 },
{ 2868, 10, -3 },
{ 2, 10, 0 },
{ 92151, 10, -4 },
{ 89985, 10, -4 },
{ 81292, 10, -4 },
{ 96339, 10, -4 },
{ 86576, 10, -4 },
{ 78606, 10, -4 },
{ 98203, 10, -4 },
{ 106087, 10, -4 },
{ 7181, 10, -3 },
{ 67825, 10, -4 },
{ 111158, 10, -4 },
{ 111158, 10, -4 },
{ 84932, 10, -4 },
{ 88843, 10, -4 },
{ 97451, 10, -4 },
{ 91251, 10, -4 },
{ 85051, 10, -4 },
{ 69798, 10, -4 },
{ 77781, 10, -4 },
{ 109887, 10, -4 },
{ 55682, 10, -4 },
{ 5542, 10, -3 },
{ 4075, 10, -3 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ 21128, 10, -4 },
{ -21948, 10, -4 },
{ -6915, 10, -4 },
{ 8575, 10, -4 },
{ -1425, 10, -4 },
{ -6425, 10, -4 },
{ -1425, 10, -4 },
{ 11623, 10, -4 },
{ 13575, 10, -4 },
{ -4472, 10, -4 },
{ 8575, 10, -4 },
{ 3575, 10, -4 },
{ -1684, 10, -3 },
{ 18575, 10, -4 },
{ -6493, 10, -4 },
{ -22117, 10, -4 },
{ -16909, 10, -4 },
{ -852, 10, -4 },
{ -22406, 10, -4 },
{ -6132, 10, -4 },
{ -16981, 10, -4 },
{ -16915, 10, -4 },
{ -21881, 10, -4 },
{ -9877, 10, -4 },
{ -10618, 10, -4 },
{ 2825, 10, -4 },
{ 16016, 10, -4 },
{ 18325, 10, -4 },
{ 18325, 10, -4 },
{ -10141, 10, -4 },
{ -7564, 10, -4 },
{ 14401, 10, -4 },
{ 7499, 10, -4 },
{ -572, 10, -4 },
{ 7723, 10, -4 },
{ -22644, 10, -4 },
{ -15685, 10, -4 },
{ 18575, 10, -4 },
{ 24775, 10, -4 },
{ 18575, 10, -4 },
{ -26877, 10, -4 },
{ -26846, 10, -4 },
{ 22406, 10, -4 },
{ 5347, 10, -4 },
{ -28606, 10, -4 },
{ -297, 10, -3 },
{ -165, 10, -2 },
{ -2496, 10, -3 },
{ -27262, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
8,
15,
15,
17,
18,
19,
20
},
aid2 {
14,
24,
25,
26,
1,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 476, 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 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 '00000371E07830000000000000000000000000000001800000003060
C0000000000060C10000001A00000800000F14A09802320E80000600880220D208000208002020
000888000608880C362284311A827A20A4C01108A80780C0F00FA000010000100000C000060000
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)-17-hydroxy-13-methyl-6,7,8,9,11,12,14
,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "acetic acid
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro
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 "[(8R,9S,13S,14S,17S)-17
-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren
-3-yl] acetate"
},
{
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)-17-hydroxy-13-methyl-6,7,8,9,11,12,14
,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate"
},
{
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-17-oxidanyl-6,7,8,9,11,12,1
4,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ethanoate"
},
{
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 "acetic acid
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro
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/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16
(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,1
8+,19+,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FHXBMXJMKMWVRG-SLHNCBLASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "314.18819469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H26O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "314.4"
},
{
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)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4O)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)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@
H]4O)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 "314.18819469"
}
},
count {
heavy-atom 23,
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
}
}
}