PC-Compounds ::= {
{
id {
id cid 17150
},
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
},
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,
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,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
25
},
aid2 {
9,
50,
12,
51,
24,
25,
6,
9,
10,
16,
7,
11,
26,
8,
15,
27,
12,
13,
28,
14,
19,
12,
29,
30,
14,
31,
32,
33,
18,
20,
21,
34,
35,
17,
36,
37,
38,
39,
40,
18,
41,
42,
22,
43,
44,
45,
46,
47,
48,
23,
49,
24,
52,
24,
25,
53
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 10,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 12,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 14,
bottom 5,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 8,
bottom 10,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 18,
bottom 20,
below 21,
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
},
conformers {
{
x {
{ 10005, 10, -3 },
{ 56506, 10, -4 },
{ 28556, 10, -4 },
{ 2, 10, 0 },
{ 82487, 10, -4 },
{ 82487, 10, -4 },
{ 73827, 10, -4 },
{ 65167, 10, -4 },
{ 91949, 10, -4 },
{ 73827, 10, -4 },
{ 91949, 10, -4 },
{ 65167, 10, -4 },
{ 56067, 10, -4 },
{ 97785, 10, -4 },
{ 73987, 10, -4 },
{ 82487, 10, -4 },
{ 65007, 10, -4 },
{ 55986, 10, -4 },
{ 88876, 10, -4 },
{ 56144, 10, -4 },
{ 46798, 10, -4 },
{ 46632, 10, -4 },
{ 37319, 10, -4 },
{ 37236, 10, -4 },
{ 28718, 10, -4 },
{ 83387, 10, -4 },
{ 81221, 10, -4 },
{ 72528, 10, -4 },
{ 77812, 10, -4 },
{ 69842, 10, -4 },
{ 89439, 10, -4 },
{ 97323, 10, -4 },
{ 59797, 10, -4 },
{ 102394, 10, -4 },
{ 102394, 10, -4 },
{ 76168, 10, -4 },
{ 80079, 10, -4 },
{ 88687, 10, -4 },
{ 82487, 10, -4 },
{ 76287, 10, -4 },
{ 61034, 10, -4 },
{ 69017, 10, -4 },
{ 94775, 10, -4 },
{ 8697, 10, -3 },
{ 82976, 10, -4 },
{ 62344, 10, -4 },
{ 56191, 10, -4 },
{ 49944, 10, -4 },
{ 46918, 10, -4 },
{ 105709, 10, -4 },
{ 56506, 10, -4 },
{ 46656, 10, -4 },
{ 28789, 10, -4 }
},
y {
{ 1812, 10, -3 },
{ 14209, 10, -4 },
{ -21314, 10, -4 },
{ -5298, 10, -4 },
{ 9209, 10, -4 },
{ -791, 10, -4 },
{ -5791, 10, -4 },
{ -791, 10, -4 },
{ 12257, 10, -4 },
{ 14209, 10, -4 },
{ -3838, 10, -4 },
{ 9209, 10, -4 },
{ -5859, 10, -4 },
{ 4209, 10, -4 },
{ -16206, 10, -4 },
{ 19209, 10, -4 },
{ -21483, 10, -4 },
{ -16275, 10, -4 },
{ 21772, 10, -4 },
{ 414, 10, -3 },
{ -218, 10, -4 },
{ -21772, 10, -4 },
{ -5498, 10, -4 },
{ -16348, 10, -4 },
{ -398, 10, -4 },
{ -9243, 10, -4 },
{ -9984, 10, -4 },
{ 3459, 10, -4 },
{ 18959, 10, -4 },
{ 18959, 10, -4 },
{ -9507, 10, -4 },
{ -693, 10, -3 },
{ 6109, 10, -4 },
{ 62, 10, -4 },
{ 8357, 10, -4 },
{ -2201, 10, -3 },
{ -15051, 10, -4 },
{ 19209, 10, -4 },
{ 25409, 10, -4 },
{ 19209, 10, -4 },
{ -26243, 10, -4 },
{ -26212, 10, -4 },
{ 23678, 10, -4 },
{ 27672, 10, -4 },
{ 19867, 10, -4 },
{ 4093, 10, -4 },
{ 1034, 10, -3 },
{ 4188, 10, -4 },
{ 598, 10, -3 },
{ 15589, 10, -4 },
{ 20409, 10, -4 },
{ -27972, 10, -4 },
{ 5802, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
5,
6,
7,
8,
9,
12,
13
},
aid2 {
16,
26,
27,
28,
1,
2,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 707, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 1
},
{
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 '00000371E07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F54A080020200000002008802A85280000000002000
00000801000048001012080100004000048000080183C0C0F00F8000000000000000C000060000
30000180000C000000'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 "(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carba
ldehyde"
},
{
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 "(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbo
xaldehyde"
},
{
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 "(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,
16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde"
},
{
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 "(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carba
ldehyde"
},
{
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 "(8S,9S,10R,11R,13S,14S,17S)-10,13,17-trimethyl-11,17-bis(o
xidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenan
threne-2-carbaldehyde"
},
{
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 "(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-3-keto-10,13,1
7-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carb
aldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15
-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3
H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AMVODTGMYSRMNP-GNIMZFFESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "344.19875937"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H28O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CCC2C1(CC(C3C2CCC4=CC(=O)C(=CC34C)C=O)O)C)O"
},
{
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@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C
[C@]34C)C=O)O)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 "2021.05.07"
},
value fval { 746, 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 "344.19875937"
}
},
count {
heavy-atom 25,
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
}
}
}