PC-Compounds ::= {
{
id {
id cid 252294
},
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
},
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,
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,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29
},
aid2 {
10,
21,
21,
29,
23,
5,
6,
12,
30,
9,
10,
17,
7,
13,
31,
8,
11,
32,
14,
18,
19,
11,
33,
34,
15,
35,
36,
37,
15,
38,
39,
16,
40,
41,
16,
20,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
22,
53,
23,
54,
55,
24,
25,
23,
56,
26,
57,
58,
27,
59,
60,
28,
61,
62,
28,
63,
64,
65,
66,
67,
68,
69
},
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 12,
bottom 6,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 9,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 15,
bottom 5,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 16,
bottom 20,
below 42,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 89606, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 4743, 10, -3 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 73931, 10, -4 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 96285, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 98347, 10, -4 },
{ 103728, 10, -4 },
{ 107852, 10, -4 },
{ 113233, 10, -4 },
{ 115295, 10, -4 },
{ 92713, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 47463, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 2343, 10, -3 },
{ 9215, 10, -3 },
{ 97473, 10, -4 },
{ 106648, 10, -4 },
{ 98849, 10, -4 },
{ 104932, 10, -4 },
{ 112731, 10, -4 },
{ 11943, 10, -3 },
{ 114106, 10, -4 },
{ 118572, 10, -4 },
{ 121048, 10, -4 },
{ 98606, 10, -4 },
{ 94639, 10, -4 },
{ 8682, 10, -3 }
},
y {
{ 12262, 10, -4 },
{ 21767, 10, -4 },
{ -30814, 10, -4 },
{ -10291, 10, -4 },
{ -291, 10, -4 },
{ -15291, 10, -4 },
{ -10291, 10, -4 },
{ -15359, 10, -4 },
{ 4709, 10, -4 },
{ 2757, 10, -4 },
{ -291, 10, -4 },
{ -13338, 10, -4 },
{ -25706, 10, -4 },
{ -25775, 10, -4 },
{ -5291, 10, -4 },
{ -30983, 10, -4 },
{ 9709, 10, -4 },
{ -5359, 10, -4 },
{ -9718, 10, -4 },
{ -31272, 10, -4 },
{ 14324, 10, -4 },
{ -14998, 10, -4 },
{ -25847, 10, -4 },
{ 4539, 10, -4 },
{ 21002, 10, -4 },
{ 1432, 10, -4 },
{ 17896, 10, -4 },
{ 8111, 10, -4 },
{ 31272, 10, -4 },
{ -18743, 10, -4 },
{ -19484, 10, -4 },
{ -6041, 10, -4 },
{ 9459, 10, -4 },
{ 9459, 10, -4 },
{ 715, 10, -3 },
{ 5535, 10, -4 },
{ -1367, 10, -4 },
{ -19007, 10, -4 },
{ -1643, 10, -3 },
{ -3151, 10, -3 },
{ -24551, 10, -4 },
{ -34275, 10, -4 },
{ -9438, 10, -4 },
{ -1143, 10, -4 },
{ -35743, 10, -4 },
{ -35712, 10, -4 },
{ 9709, 10, -4 },
{ 15909, 10, -4 },
{ 9709, 10, -4 },
{ -5407, 10, -4 },
{ 84, 10, -3 },
{ -5312, 10, -4 },
{ -3519, 10, -4 },
{ -36032, 10, -4 },
{ -36001, 10, -4 },
{ -11836, 10, -4 },
{ 4333, 10, -4 },
{ -1599, 10, -4 },
{ 26472, 10, -4 },
{ 24828, 10, -4 },
{ -4037, 10, -4 },
{ -2393, 10, -4 },
{ 18102, 10, -4 },
{ 24034, 10, -4 },
{ 2847, 10, -4 },
{ 10424, 10, -4 },
{ 29346, 10, -4 },
{ 37166, 10, -4 },
{ 33198, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
4,
5,
6,
7,
8,
10,
14
},
aid2 {
30,
17,
31,
32,
18,
1,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 677, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 "2021.05.07"
},
value binary '00000371F07830000000000000000000000000000001800000003060
C1000000000060C00000001A00000000000F14A080020208000004008800A05200000000002000
000808010000481000120000002200000480000C018388C8F08F80000000000000008000040000
20000080000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10R,13S,14S,17S)-17-(1-methoxycyclohexoxy)-10,13
-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-
one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10R,13S,14S,17S)-17-(1-methoxycyclohexyl)oxy-10,
13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-
3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10R,13S,14
S,17S)-17-(1-methoxycyclohexyl)oxy-10,13-dimethyl-4,5,6,7,8,9,11,12
,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10R,13S,14S,17S)-17-(1-methoxycyclohexyl)oxy-10,
13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-
3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10R,13S,14S,17S)-17-(1-methoxycyclohexyl)oxy-10,
13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-
3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8R,9S,10R,13S,14S,17S)-17-(1-methoxycyclohexoxy)-10,13
-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-
one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-1
0-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12
-14,16-17H2,1-3H3/t18-,20-,21-,22-,23-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AGGYYWICUTUTCC-NMTVEPIMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 61, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.29774513"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H40O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1CCC2OC4(CCCCC4)OC)CCC5C3(C=CC(=O)C5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4(CCCCC4)OC)CC[C@@H
]5[C@@]3(C=CC(=O)C5)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 355, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.29774513"
}
},
count {
heavy-atom 29,
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
}
}
}