PC-Compounds ::= {
{
id {
id cid 70447244
},
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
},
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,
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,
2,
3,
3,
4,
5,
6,
7,
8,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
5,
7,
8,
9,
14,
52,
16,
53,
24,
29,
31,
61,
62,
11,
14,
15,
22,
12,
17,
32,
13,
20,
33,
16,
18,
34,
19,
24,
16,
35,
36,
37,
19,
38,
39,
23,
25,
26,
40,
41,
21,
42,
43,
23,
27,
44,
45,
46,
47,
28,
29,
48,
49,
50,
30,
51,
54,
55,
56,
31,
57,
58,
59,
31,
60
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 17,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 20,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 18,
bottom 16,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 10,
bottom 19,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 23,
bottom 25,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 23,
bottom 27,
below 44,
parity any,
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
},
conformers {
{
x {
{ 117851, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 90465, 10, -4 },
{ 108722, 10, -4 },
{ 2, 10, 0 },
{ 126979, 10, -4 },
{ 121934, 10, -4 },
{ 113767, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 56451, 10, -4 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 91493, 10, -4 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 56489, 10, -4 },
{ 38076, 10, -4 },
{ 100622, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 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 },
{ 51087, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 84476, 10, -4 },
{ 4795, 10, -3 },
{ 50289, 10, -4 },
{ 56513, 10, -4 },
{ 62689, 10, -4 },
{ 381, 10, -2 },
{ 97146, 10, -4 },
{ 105074, 10, -4 },
{ 2343, 10, -3 },
{ 132001, 10, -4 },
{ 118298, 10, -4 }
},
y {
{ 16575, 10, -4 },
{ 2253, 10, -3 },
{ 14967, 10, -4 },
{ 28825, 10, -4 },
{ 20659, 10, -4 },
{ -20557, 10, -4 },
{ 12492, 10, -4 },
{ 25704, 10, -4 },
{ 7447, 10, -4 },
{ 9967, 10, -4 },
{ -33, 10, -4 },
{ -5033, 10, -4 },
{ -33, 10, -4 },
{ 13014, 10, -4 },
{ 14967, 10, -4 },
{ 9967, 10, -4 },
{ -3081, 10, -4 },
{ -5102, 10, -4 },
{ 4967, 10, -4 },
{ -15448, 10, -4 },
{ -20726, 10, -4 },
{ 19967, 10, -4 },
{ -15518, 10, -4 },
{ 18878, 10, -4 },
{ 4898, 10, -4 },
{ 539, 10, -4 },
{ -30726, 10, -4 },
{ -21015, 10, -4 },
{ 14795, 10, -4 },
{ -474, 10, -3 },
{ -1559, 10, -3 },
{ -8486, 10, -4 },
{ -9226, 10, -4 },
{ 4217, 10, -4 },
{ 19716, 10, -4 },
{ 19716, 10, -4 },
{ 16167, 10, -4 },
{ -875, 10, -3 },
{ -6173, 10, -4 },
{ 819, 10, -4 },
{ 9114, 10, -4 },
{ -21252, 10, -4 },
{ -14293, 10, -4 },
{ -23836, 10, -4 },
{ 19967, 10, -4 },
{ 26167, 10, -4 },
{ 19967, 10, -4 },
{ 485, 10, -3 },
{ 11098, 10, -4 },
{ 4946, 10, -4 },
{ 6738, 10, -4 },
{ 2713, 10, -3 },
{ 21167, 10, -4 },
{ -3075, 10, -3 },
{ -36926, 10, -4 },
{ -30702, 10, -4 },
{ -27215, 10, -4 },
{ 9661, 10, -4 },
{ 1048, 10, -3 },
{ -1579, 10, -4 },
{ 16128, 10, -4 },
{ 30726, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
10,
11,
12,
13,
14,
16,
18,
21
},
aid2 {
22,
32,
33,
34,
2,
3,
25,
27
}
}
}
}
}
},
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 { 921, 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
00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000
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 "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-tr
imethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl
]-2-oxo-ethyl] 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 "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-tr
imethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl
]-2-oxoethyl] 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 "[2-[(8S,9S,10R,11S,13S,
14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,
15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]
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 "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-tr
imethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl
]-2-oxoethyl] 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 "[2-oxidanylidene-2-[(8S,9S,10R,11S,13S,14S,17R)-6,10,13-tr
imethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-
cyclopenta[a]phenanthren-17-yl]ethyl] 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 "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-6,1
0,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-y
l]-2-keto-ethyl] 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/C22H31O8P/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(
27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20/h4,6,9,12,14-15,17,1
9,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29)/t12?,14-,15-,17-,19+,20-,21-,22-/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PWTIEVRZANUUHG-UWKORSIYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "454.17565494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COP(=O)(O
)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC
(=O)C=C4)C)O)C)(C(=O)COP(=O)(O)O)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 "454.17565494"
}
},
count {
heavy-atom 31,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}