PC-Compounds ::= {
{
id {
id cid 70267759
},
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
},
element {
p,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
8,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
30,
30
},
aid2 {
2,
7,
8,
9,
14,
17,
53,
26,
30,
59,
29,
60,
61,
11,
14,
15,
21,
12,
18,
31,
13,
20,
32,
16,
17,
33,
19,
26,
17,
34,
35,
22,
24,
25,
36,
19,
37,
38,
39,
40,
23,
41,
42,
43,
44,
45,
23,
28,
46,
47,
27,
48,
49,
50,
51,
52,
30,
29,
54,
55,
29,
56,
57,
58
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 18,
bottom 12,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 20,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 16,
bottom 17,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 19,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 24,
bottom 22,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 13,
below 36,
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,
59,
60,
61
},
conformers {
{
x {
{ 100622, 10, -4 },
{ 91493, 10, -4 },
{ 4795, 10, -3 },
{ 71848, 10, -4 },
{ 8395, 10, -3 },
{ 2, 10, 0 },
{ 10975, 10, -3 },
{ 104705, 10, -4 },
{ 96539, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 4751, 10, -3 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 70511, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 80319, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 87023, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5661, 10, -3 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 76337, 10, -4 },
{ 6839, 10, -3 },
{ 64684, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 4795, 10, -3 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 90832, 10, -4 },
{ 92503, 10, -4 },
{ 88106, 10, -4 },
{ 114772, 10, -4 },
{ 110872, 10, -4 }
},
y {
{ 3269, 10, -4 },
{ 7352, 10, -4 },
{ 3441, 10, -4 },
{ 16318, 10, -4 },
{ 2794, 10, -3 },
{ -32082, 10, -4 },
{ -814, 10, -4 },
{ 12398, 10, -4 },
{ -5859, 10, -4 },
{ -1559, 10, -4 },
{ -11559, 10, -4 },
{ -16559, 10, -4 },
{ -11559, 10, -4 },
{ 1489, 10, -4 },
{ 3441, 10, -4 },
{ -16627, 10, -4 },
{ -1559, 10, -4 },
{ -14606, 10, -4 },
{ -6559, 10, -4 },
{ -26974, 10, -4 },
{ 7838, 10, -4 },
{ -27043, 10, -4 },
{ -32251, 10, -4 },
{ -10986, 10, -4 },
{ -6628, 10, -4 },
{ 11004, 10, -4 },
{ -16266, 10, -4 },
{ -3254, 10, -3 },
{ -27116, 10, -4 },
{ 18424, 10, -4 },
{ -20011, 10, -4 },
{ -20752, 10, -4 },
{ -7309, 10, -4 },
{ 8191, 10, -4 },
{ 8191, 10, -4 },
{ 4641, 10, -4 },
{ -20275, 10, -4 },
{ -17698, 10, -4 },
{ -10706, 10, -4 },
{ -2412, 10, -4 },
{ -32778, 10, -4 },
{ -25819, 10, -4 },
{ 9959, 10, -4 },
{ 13664, 10, -4 },
{ 5718, 10, -4 },
{ -37011, 10, -4 },
{ -3698, 10, -3 },
{ -632, 10, -3 },
{ -6166, 10, -4 },
{ -6675, 10, -4 },
{ -428, 10, -4 },
{ -658, 10, -3 },
{ 9641, 10, -4 },
{ -10413, 10, -4 },
{ -1728, 10, -3 },
{ -3874, 10, -3 },
{ 13532, 10, -4 },
{ 21326, 10, -4 },
{ 3254, 10, -3 },
{ 2822, 10, -4 },
{ 13035, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
16,
17
},
aid2 {
21,
31,
32,
33,
2,
25,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 848, 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 8
},
{
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 4
},
{
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 4
},
{
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 '00000371E0783C020000000000000000000000000001800000003060
80000000000060C00000001A00000820000F54A080020200000003108842A05200820000002000
00000801400048001012000100004000058000080103C8CCF0CF8000000000000000C000060000
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,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacety
l)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phe
nanthren-17-yl] dihydrogen phosphate"
},
{
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,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-ox
oethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[
a]phenanthren-17-yl] dihydrogen phosphate"
},
{
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,11S,13S,14<
I>S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7
,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]
dihydrogen phosphate"
},
{
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,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacety
l)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phe
nanthren-17-yl] dihydrogen phosphate"
},
{
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,11S,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-17
-(2-oxidanylethanoyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cy
clopenta[a]phenanthren-17-yl] dihydrogen phosphate"
},
{
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,11S,13S,14S,17S)-17-glycoloyl-11-hydroxy-3-ket
o-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthre
n-17-yl] dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H31O8P/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-2
1(17(25)11-22,29-30(26,27)28)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24H,3-8,
10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,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 "CGSBWABBSHTGFZ-CZFMHFDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.17565494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H31O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)OP(=O)(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@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@
]4(C(=O)CO)OP(=O)(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 { 141, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.17565494"
}
},
count {
heavy-atom 30,
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
}
}
}