PC-Compounds ::= {
{
id {
id cid 24867857
},
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
},
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,
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
},
charge {
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
2,
4,
5,
6,
26,
25,
8,
12,
13,
19,
9,
15,
28,
10,
17,
29,
11,
14,
30,
18,
20,
22,
14,
31,
32,
16,
25,
33,
34,
35,
16,
36,
37,
38,
39,
21,
40,
41,
21,
23,
42,
43,
44,
24,
45,
46,
47,
48,
49,
50,
26,
51,
52,
26,
53,
54,
27,
55,
56,
57,
58
},
order {
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 13,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 15,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 17,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 14,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 20,
bottom 18,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 25,
bottom 16,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 24,
bottom 23,
below 55,
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
},
conformers {
{
x {
{ 28641, 10, -4 },
{ 37282, 10, -4 },
{ 97103, 10, -4 },
{ 2, 10, 0 },
{ 23608, 10, -4 },
{ 33674, 10, -4 },
{ 91213, 10, -4 },
{ 91213, 10, -4 },
{ 82552, 10, -4 },
{ 73892, 10, -4 },
{ 64792, 10, -4 },
{ 82552, 10, -4 },
{ 100675, 10, -4 },
{ 73892, 10, -4 },
{ 100675, 10, -4 },
{ 106511, 10, -4 },
{ 82713, 10, -4 },
{ 64712, 10, -4 },
{ 91213, 10, -4 },
{ 55524, 10, -4 },
{ 73733, 10, -4 },
{ 64869, 10, -4 },
{ 55358, 10, -4 },
{ 46045, 10, -4 },
{ 103781, 10, -4 },
{ 45961, 10, -4 },
{ 113567, 10, -4 },
{ 91869, 10, -4 },
{ 87945, 10, -4 },
{ 79262, 10, -4 },
{ 86538, 10, -4 },
{ 78567, 10, -4 },
{ 1068, 10, -2 },
{ 71772, 10, -4 },
{ 67786, 10, -4 },
{ 98164, 10, -4 },
{ 106049, 10, -4 },
{ 11112, 10, -3 },
{ 11112, 10, -3 },
{ 84893, 10, -4 },
{ 88804, 10, -4 },
{ 97413, 10, -4 },
{ 91213, 10, -4 },
{ 85013, 10, -4 },
{ 59606, 10, -4 },
{ 51625, 10, -4 },
{ 73756, 10, -4 },
{ 71069, 10, -4 },
{ 64917, 10, -4 },
{ 58669, 10, -4 },
{ 51385, 10, -4 },
{ 59367, 10, -4 },
{ 43999, 10, -4 },
{ 39928, 10, -4 },
{ 45949, 10, -4 },
{ 114845, 10, -4 },
{ 119633, 10, -4 },
{ 112288, 10, -4 }
},
y {
{ -18422, 10, -4 },
{ -23456, 10, -4 },
{ 27063, 10, -4 },
{ -13389, 10, -4 },
{ -27063, 10, -4 },
{ -9781, 10, -4 },
{ 7068, 10, -4 },
{ -2932, 10, -4 },
{ -7932, 10, -4 },
{ -2932, 10, -4 },
{ -8001, 10, -4 },
{ 12068, 10, -4 },
{ 10115, 10, -4 },
{ 7068, 10, -4 },
{ -598, 10, -3 },
{ 2068, 10, -4 },
{ -18347, 10, -4 },
{ -18417, 10, -4 },
{ 17068, 10, -4 },
{ -236, 10, -3 },
{ -23625, 10, -4 },
{ 1999, 10, -4 },
{ -23914, 10, -4 },
{ -7639, 10, -4 },
{ 1962, 10, -3 },
{ -18489, 10, -4 },
{ 21682, 10, -4 },
{ -9098, 10, -4 },
{ -10991, 10, -4 },
{ 168, 10, -4 },
{ 16817, 10, -4 },
{ 16817, 10, -4 },
{ 11077, 10, -4 },
{ 12894, 10, -4 },
{ 5991, 10, -4 },
{ -11649, 10, -4 },
{ -9072, 10, -4 },
{ -208, 10, -3 },
{ 6215, 10, -4 },
{ -24151, 10, -4 },
{ -17192, 10, -4 },
{ 17068, 10, -4 },
{ 23268, 10, -4 },
{ 17068, 10, -4 },
{ 2307, 10, -4 },
{ 246, 10, -3 },
{ -29825, 10, -4 },
{ 1951, 10, -4 },
{ 8199, 10, -4 },
{ 2047, 10, -4 },
{ -28674, 10, -4 },
{ -28643, 10, -4 },
{ -1787, 10, -4 },
{ -8653, 10, -4 },
{ -24689, 10, -4 },
{ 15616, 10, -4 },
{ 22961, 10, -4 },
{ 27749, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
13,
26
},
aid2 {
19,
15,
17,
14,
22,
25,
2
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 753, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07838004000000000000000000000000001800000003060
80000000000060800000001A00000000000F14A080020200000000008802A05200300000002000
0000080100000800001200010000000004C00008000388C8F08F8000000000000000C000040000
200001000008000000'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 "[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,
12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,
12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "[(3S,10R,13S,17S)-17-acetyl-10
,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]
phenanthren-3-yl] sulfate"
},
{
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 "[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,
12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "[(3S,10R,13S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,1
1,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,
12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-2
7(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,
25)/p-1/t15-,16?,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 "DIJBBUIOWGGQOP-WPVPORHCSA-M"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "395.18922026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H31O5S-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OS(=O
)(=O)[O-])C)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 { 919, 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 "395.18922026"
}
},
count {
heavy-atom 27,
atom-chiral 7,
atom-chiral-def 4,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}