PC-Compounds ::= {
{
id {
id cid 447715
},
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,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
12,
62,
24,
71,
30,
74,
30,
6,
7,
12,
31,
9,
13,
32,
8,
16,
33,
11,
14,
20,
10,
18,
21,
15,
19,
34,
17,
22,
35,
15,
36,
14,
37,
38,
39,
40,
25,
41,
17,
42,
43,
44,
45,
23,
46,
47,
24,
48,
49,
50,
51,
52,
53,
54,
55,
26,
27,
56,
24,
57,
58,
59,
28,
60,
61,
29,
63,
64,
65,
66,
67,
68,
69,
70,
30,
72,
73
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 12,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 16,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 14,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 18,
bottom 10,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 19,
bottom 15,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 22,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 5,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 25,
bottom 12,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 26,
bottom 27,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 19,
bottom 23,
below 59,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 79506, 10, -4 },
{ 25357, 10, -4 },
{ 11764, 10, -3 },
{ 121212, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 52787, 10, -4 },
{ 8875, 10, -3 },
{ 70789, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 61808, 10, -4 },
{ 8875, 10, -3 },
{ 94586, 10, -4 },
{ 43599, 10, -4 },
{ 43433, 10, -4 },
{ 79288, 10, -4 },
{ 52945, 10, -4 },
{ 91857, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 61847, 10, -4 },
{ 101642, 10, -4 },
{ 85179, 10, -4 },
{ 53206, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 80188, 10, -4 },
{ 5282, 10, -3 },
{ 97148, 10, -4 },
{ 70848, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 67195, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 93783, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 28686, 10, -4 },
{ 6399, 10, -3 },
{ 67948, 10, -4 },
{ 79578, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 50085, 10, -4 },
{ 47848, 10, -4 },
{ 56326, 10, -4 },
{ 2, 10, 0 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 123707, 10, -4 }
},
y {
{ -25935, 10, -4 },
{ -26143, 10, -4 },
{ 40067, 10, -4 },
{ 23119, 10, -4 },
{ -1062, 10, -3 },
{ -562, 10, -3 },
{ -562, 10, -3 },
{ 438, 10, -3 },
{ -10688, 10, -4 },
{ -21104, 10, -4 },
{ 7427, 10, -4 },
{ -21035, 10, -4 },
{ 438, 10, -3 },
{ 938, 10, -3 },
{ -26313, 10, -4 },
{ -8667, 10, -4 },
{ -62, 10, -3 },
{ -5048, 10, -4 },
{ -26602, 10, -4 },
{ 1438, 10, -3 },
{ -689, 10, -4 },
{ 16932, 10, -4 },
{ -10327, 10, -4 },
{ -21177, 10, -4 },
{ -36312, 10, -4 },
{ 18995, 10, -4 },
{ 24376, 10, -4 },
{ -41346, 10, -4 },
{ 285, 10, -2 },
{ 30562, 10, -4 },
{ -14813, 10, -4 },
{ -137, 10, -3 },
{ -14072, 10, -4 },
{ -29604, 10, -4 },
{ 8746, 10, -4 },
{ -27235, 10, -4 },
{ 10206, 10, -4 },
{ 3303, 10, -4 },
{ 1413, 10, -3 },
{ 1413, 10, -3 },
{ -29381, 10, -4 },
{ -14336, 10, -4 },
{ -1176, 10, -3 },
{ -4767, 10, -4 },
{ 3527, 10, -4 },
{ -381, 10, -4 },
{ -227, 10, -4 },
{ -31361, 10, -4 },
{ -31331, 10, -4 },
{ 1438, 10, -3 },
{ 2058, 10, -3 },
{ 1438, 10, -3 },
{ -737, 10, -4 },
{ 5511, 10, -4 },
{ -641, 10, -4 },
{ 22826, 10, -4 },
{ -4474, 10, -4 },
{ -11341, 10, -4 },
{ -18046, 10, -4 },
{ -4213, 10, -3 },
{ -35212, 10, -4 },
{ -32134, 10, -4 },
{ 12798, 10, -4 },
{ 18121, 10, -4 },
{ 28516, 10, -4 },
{ 2899, 10, -3 },
{ 20235, 10, -4 },
{ -35988, 10, -4 },
{ -44466, 10, -4 },
{ -46703, 10, -4 },
{ -23023, 10, -4 },
{ 34696, 10, -4 },
{ 29373, 10, -4 },
{ 41346, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
12,
15,
22,
24
},
aid2 {
31,
32,
33,
20,
21,
34,
35,
1,
25,
27,
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 { 649, 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 3
},
{
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 '00000371F07838000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F14A080020208000002000800009008000000000000
0000000100000000101200000000400004000000000188E8F48F8000000000000000C000060000
300001000008000000'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 "(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-di
hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyc
lopenta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-di
hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyc
lopenta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,6R,7R,8<
I>S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dih
ydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-di
hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyc
lopenta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-
dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H
-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-di
hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyc
lopenta[a]phenanthren-17-yl]valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-
13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14
H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,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 "ZXERDUOLZKYMJM-ZWECCWDJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 57, 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 "420.32395988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H44O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "420.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H
]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)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 { 778, 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 "420.32395988"
}
},
count {
heavy-atom 30,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}