PC-Compounds ::= {
{
id {
id cid 70457228
},
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,
63,
64,
65,
66,
67,
68,
69
},
element {
p,
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
9,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
5,
8,
9,
10,
15,
55,
17,
56,
25,
30,
30,
63,
32,
33,
34,
12,
15,
16,
23,
13,
18,
35,
14,
21,
36,
17,
19,
37,
20,
25,
17,
38,
39,
40,
20,
41,
42,
24,
26,
27,
43,
44,
22,
45,
46,
24,
28,
47,
48,
49,
50,
29,
30,
51,
52,
53,
31,
54,
57,
58,
59,
32,
60,
61,
32,
62,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 15,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 18,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 19,
bottom 17,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 11,
bottom 20,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 14,
bottom 16,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 24,
bottom 26,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 24,
bottom 28,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 6,
bottom 25,
below 61,
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,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 117851, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 90465, 10, -4 },
{ 108722, 10, -4 },
{ 10165, 10, -3 },
{ 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 },
{ 135079, 10, -4 },
{ 11607, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 51241, 10, -4 },
{ 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 },
{ 956, 10, -2 },
{ 2343, 10, -3 },
{ 107309, 10, -4 },
{ 138715, 10, -4 },
{ 140101, 10, -4 },
{ 131444, 10, -4 },
{ 121092, 10, -4 },
{ 112434, 10, -4 },
{ 111048, 10, -4 }
},
y {
{ 15036, 10, -4 },
{ 20991, 10, -4 },
{ 13428, 10, -4 },
{ 27286, 10, -4 },
{ 19119, 10, -4 },
{ 3309, 10, -4 },
{ -22096, 10, -4 },
{ 10953, 10, -4 },
{ 24165, 10, -4 },
{ 5908, 10, -4 },
{ 8428, 10, -4 },
{ -1572, 10, -4 },
{ -6572, 10, -4 },
{ -1572, 10, -4 },
{ 11475, 10, -4 },
{ 13428, 10, -4 },
{ 8428, 10, -4 },
{ -462, 10, -3 },
{ -6641, 10, -4 },
{ 3428, 10, -4 },
{ -16988, 10, -4 },
{ -22265, 10, -4 },
{ 18428, 10, -4 },
{ -17057, 10, -4 },
{ 17339, 10, -4 },
{ 3359, 10, -4 },
{ -1, 10, -1 },
{ -32265, 10, -4 },
{ -22554, 10, -4 },
{ 13256, 10, -4 },
{ -628, 10, -3 },
{ -17129, 10, -4 },
{ 16817, 10, -4 },
{ 32265, 10, -4 },
{ -10025, 10, -4 },
{ -10766, 10, -4 },
{ 2678, 10, -4 },
{ 18177, 10, -4 },
{ 18177, 10, -4 },
{ 5328, 10, -4 },
{ -10289, 10, -4 },
{ -7712, 10, -4 },
{ -72, 10, -3 },
{ 7575, 10, -4 },
{ -22792, 10, -4 },
{ -15832, 10, -4 },
{ -25375, 10, -4 },
{ 18428, 10, -4 },
{ 24628, 10, -4 },
{ 18428, 10, -4 },
{ 3311, 10, -4 },
{ 9559, 10, -4 },
{ 3407, 10, -4 },
{ 5199, 10, -4 },
{ 25591, 10, -4 },
{ 19628, 10, -4 },
{ -32289, 10, -4 },
{ -38465, 10, -4 },
{ -32241, 10, -4 },
{ -28754, 10, -4 },
{ 962, 10, -3 },
{ -3118, 10, -4 },
{ 777, 10, -4 },
{ 11795, 10, -4 },
{ 20452, 10, -4 },
{ 21839, 10, -4 },
{ 359, 10, -2 },
{ 37287, 10, -4 },
{ 28629, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-down,
wavy
},
aid1 {
11,
12,
13,
14,
15,
17,
19,
22,
30
},
aid2 {
23,
35,
36,
37,
2,
3,
26,
28,
6
}
}
}
}
}
},
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 { 983, 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 9
},
{
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 3
},
{
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 6
},
{
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 '00000371F0783C020000000000000000000000000001800000003060
80000000000060C00000001A00000820000F54B080030208000003108842A05200820000002000
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-[(6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-6,10,13-tri
methyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]
-1-hydroxy-2-oxo-ethyl] dimethyl 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 "phosphoric acid
[2-[(6S,8S,9S,10R,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]-1-hydroxy-2-oxoeth
yl] dimethyl ester"
},
{
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-[(6S,8S,9S,10R,13S,1
4S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,1
5,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]
dimethyl 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-[(6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-6,10,13-tri
methyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]
-1-hydroxy-2-oxoethyl] dimethyl 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 "dimethyl
[1-oxidanyl-2-oxidanylidene-2-[(6S,8S,9S,10R,13S,14S,17R)-6,10,13-trimethyl-1
1,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopent
a[a]phenanthren-17-yl]ethyl] 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 "phosphoric acid
[2-[(6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-3-keto-6,10,13-trimethyl-7,8,9
,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-keto-
ethyl] dimethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H35O9P/c1-13-10-15-16-7-9-24(29,20(27)21(28)33
-34(30,31-4)32-5)23(16,3)12-18(26)19(15)22(2)8-6-14(25)11-17(13)22/h6,8,11,13,
15-16,18-19,21,26,28-29H,7,9-10,12H2,1-5H3/t13-,15-,16-,18?,19+,21?,22-,23-,24
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DEQQGZCHDADNJW-NARCZNDRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "498.20186969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H35O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.5"
},
{
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)C(O)OP(=O
)(OC)OC)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@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC([C@@H]2[C@@]4(C1=CC(
=O)C=C4)C)O)C)(C(=O)C(O)OP(=O)(OC)OC)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 { 14, 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 "498.20186969"
}
},
count {
heavy-atom 34,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}