PC-Compounds ::= {
{
id {
id cid 9403
},
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,
63,
64,
65
},
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,
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,
3,
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,
21,
21,
23,
23,
23,
24,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29
},
aid2 {
8,
20,
20,
22,
65,
5,
8,
9,
14,
6,
10,
30,
7,
13,
31,
11,
15,
32,
12,
33,
11,
34,
35,
12,
36,
37,
38,
39,
40,
41,
16,
42,
43,
44,
45,
46,
17,
18,
17,
47,
48,
19,
21,
49,
22,
50,
23,
22,
51,
25,
52,
53,
25,
26,
27,
54,
55,
56,
28,
57,
58,
29,
59,
60,
29,
61,
62,
63,
64
},
order {
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,
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,
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 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 4,
below 33,
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,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 91857, 10, -4 },
{ 108321, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 61968, 10, -4 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 61808, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 43433, 10, -4 },
{ 101642, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 104749, 10, -4 },
{ 11764, 10, -3 },
{ 114534, 10, -4 },
{ 127156, 10, -4 },
{ 111777, 10, -4 },
{ 127174, 10, -4 },
{ 117668, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 94875, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 43719, 10, -4 },
{ 43457, 10, -4 },
{ 28787, 10, -4 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 122017, 10, -4 },
{ 114739, 10, -4 },
{ 120672, 10, -4 },
{ 128435, 10, -4 },
{ 133323, 10, -4 },
{ 107176, 10, -4 },
{ 107162, 10, -4 },
{ 133338, 10, -4 },
{ 128473, 10, -4 },
{ 1202, 10, -2 },
{ 112304, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 211, 10, -3 },
{ -3271, 10, -4 },
{ -40966, 10, -4 },
{ -10443, 10, -4 },
{ -20443, 10, -4 },
{ -25443, 10, -4 },
{ -20443, 10, -4 },
{ -7396, 10, -4 },
{ -5443, 10, -4 },
{ -2349, 10, -3 },
{ -10443, 10, -4 },
{ -15443, 10, -4 },
{ -35858, 10, -4 },
{ -443, 10, -4 },
{ -25511, 10, -4 },
{ -41136, 10, -4 },
{ -35927, 10, -4 },
{ -19871, 10, -4 },
{ -41425, 10, -4 },
{ 4172, 10, -4 },
{ -2515, 10, -3 },
{ -36, 10, -1 },
{ 13677, 10, -4 },
{ 25244, 10, -4 },
{ 15739, 10, -4 },
{ 28318, 10, -4 },
{ 33345, 10, -4 },
{ 38318, 10, -4 },
{ 41425, 10, -4 },
{ -28895, 10, -4 },
{ -29636, 10, -4 },
{ -16193, 10, -4 },
{ -6434, 10, -4 },
{ -693, 10, -4 },
{ -693, 10, -4 },
{ -29159, 10, -4 },
{ -26582, 10, -4 },
{ -4617, 10, -4 },
{ -1152, 10, -3 },
{ -1959, 10, -3 },
{ -11296, 10, -4 },
{ -41662, 10, -4 },
{ -34703, 10, -4 },
{ -443, 10, -4 },
{ 5757, 10, -4 },
{ -443, 10, -4 },
{ -45895, 10, -4 },
{ -45864, 10, -4 },
{ -13672, 10, -4 },
{ -47625, 10, -4 },
{ -21988, 10, -4 },
{ 19874, 10, -4 },
{ 1455, 10, -3 },
{ 20853, 10, -4 },
{ 9543, 10, -4 },
{ 14866, 10, -4 },
{ 22251, 10, -4 },
{ 28956, 10, -4 },
{ 37501, 10, -4 },
{ 29204, 10, -4 },
{ 37659, 10, -4 },
{ 4438, 10, -3 },
{ 47084, 10, -4 },
{ 44534, 10, -4 },
{ -37846, 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,
21
},
aid2 {
14,
30,
31,
32,
1,
17,
18,
19,
21,
22,
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 { 597, 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 5
},
{
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 '00000371F07830000000000000000000000000000001830000003060
C0000000000060C10000001A00000800000F14A09802320E80000600880220D208000200002020
0008880106088808263282111282700024C01108980788C8F08FA000010000100000C000060000
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)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,
15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate"
},
{
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 "3-cyclopentylpropanoic acid
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydroc
yclopenta[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)-3-
hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-
17-yl] 3-cyclopentylpropanoate"
},
{
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)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,
15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate"
},
{
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-oxidanyl-6,7,8,9,11,12,14
,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate"
},
{
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 "3-cyclopentylpropionic acid
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydroc
yclopenta[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/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-
9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-
7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UOACKFBJUYNSLK-XRKIENNPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 71, 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 "396.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=
C3C=CC(=C5)O"
},
{
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 "396.26644501"
}
},
count {
heavy-atom 29,
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
}
}
}