PC-Compounds ::= {
{
id {
id cid 12594
},
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 {
s,
o,
o,
o,
o,
o,
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,
1,
1,
2,
3,
4,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25
},
aid2 {
3,
4,
5,
6,
18,
25,
53,
8,
11,
12,
26,
9,
15,
27,
10,
14,
28,
13,
18,
21,
16,
17,
22,
13,
29,
30,
31,
32,
19,
33,
34,
20,
35,
36,
20,
23,
24,
37,
38,
19,
39,
40,
41,
42,
43,
44,
45,
46,
47,
25,
48,
49,
25,
50,
51,
52
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 15,
bottom 9,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 18,
bottom 13,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 17,
bottom 16,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 24,
bottom 23,
below 52,
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
},
conformers {
{
x {
{ 34022, 10, -4 },
{ 109163, 10, -4 },
{ 42663, 10, -4 },
{ 25381, 10, -4 },
{ 28989, 10, -4 },
{ 39056, 10, -4 },
{ 79273, 10, -4 },
{ 87934, 10, -4 },
{ 96594, 10, -4 },
{ 96594, 10, -4 },
{ 70173, 10, -4 },
{ 79273, 10, -4 },
{ 87934, 10, -4 },
{ 106056, 10, -4 },
{ 88094, 10, -4 },
{ 70093, 10, -4 },
{ 60905, 10, -4 },
{ 106056, 10, -4 },
{ 111892, 10, -4 },
{ 79114, 10, -4 },
{ 96594, 10, -4 },
{ 7025, 10, -3 },
{ 60739, 10, -4 },
{ 51426, 10, -4 },
{ 51343, 10, -4 },
{ 86635, 10, -4 },
{ 95328, 10, -4 },
{ 97493, 10, -4 },
{ 77153, 10, -4 },
{ 73168, 10, -4 },
{ 91919, 10, -4 },
{ 83948, 10, -4 },
{ 103546, 10, -4 },
{ 11143, 10, -3 },
{ 90275, 10, -4 },
{ 94186, 10, -4 },
{ 64987, 10, -4 },
{ 57006, 10, -4 },
{ 116501, 10, -4 },
{ 116501, 10, -4 },
{ 79138, 10, -4 },
{ 102794, 10, -4 },
{ 96594, 10, -4 },
{ 90394, 10, -4 },
{ 7645, 10, -3 },
{ 70298, 10, -4 },
{ 64051, 10, -4 },
{ 56766, 10, -4 },
{ 64748, 10, -4 },
{ 49381, 10, -4 },
{ 4531, 10, -3 },
{ 45991, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -14701, 10, -4 },
{ 23342, 10, -4 },
{ -19734, 10, -4 },
{ -9667, 10, -4 },
{ -23342, 10, -4 },
{ -606, 10, -3 },
{ 789, 10, -4 },
{ -4211, 10, -4 },
{ 789, 10, -4 },
{ 10789, 10, -4 },
{ -4279, 10, -4 },
{ 10789, 10, -4 },
{ 15789, 10, -4 },
{ -2258, 10, -4 },
{ -14626, 10, -4 },
{ -14695, 10, -4 },
{ 1362, 10, -4 },
{ 13836, 10, -4 },
{ 5789, 10, -4 },
{ -19903, 10, -4 },
{ 20789, 10, -4 },
{ 572, 10, -3 },
{ -20192, 10, -4 },
{ -3918, 10, -4 },
{ -14768, 10, -4 },
{ 5039, 10, -4 },
{ -8404, 10, -4 },
{ -7663, 10, -4 },
{ 16615, 10, -4 },
{ 9713, 10, -4 },
{ 20539, 10, -4 },
{ 20539, 10, -4 },
{ -7927, 10, -4 },
{ -535, 10, -3 },
{ -2043, 10, -3 },
{ -13471, 10, -4 },
{ 6028, 10, -4 },
{ 6182, 10, -4 },
{ 1642, 10, -4 },
{ 9936, 10, -4 },
{ -26103, 10, -4 },
{ 20789, 10, -4 },
{ 26989, 10, -4 },
{ 20789, 10, -4 },
{ 5673, 10, -4 },
{ 1192, 10, -3 },
{ 5768, 10, -4 },
{ -24952, 10, -4 },
{ -24922, 10, -4 },
{ 1935, 10, -4 },
{ -4932, 10, -4 },
{ -11637, 10, -4 },
{ -12747, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
25
},
aid2 {
26,
27,
28,
21,
22,
3
}
}
}
}
}
},
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 { 721, 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 5
},
{
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 '00000371E07838004000000000000000000000000001800000003060
80000000000060800000001A00000800000F14A080020200000000808802A05200300000002000
0000080100000800001200010000000004C00008000388C8F08F8000000000000000C000040000
200000000008000000'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 "[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,
9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate"
},
{
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 "sulfuric acid
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-do
decahydrocyclopenta[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 "[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopen
ta[a]phenanthren-3-yl] hydrogen sulfate"
},
{
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 "[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,
9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate"
},
{
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 "[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanylidene-1,
2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen
sulfate"
},
{
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 "sulfuric acid
[(3S,8R,9S,10R,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-d
odecahydrocyclopenta[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/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-
4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t1
3-,14-,15-,16-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CZWCKYRVOZZJNM-USOAJAOKSA-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 "368.16574516"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H28O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C"
},
{
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]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4
)OS(=O)(=O)O)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 { 89, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.16574516"
}
},
count {
heavy-atom 25,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}