PC-Compounds ::= {
{
id {
id cid 5745
},
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
},
element {
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,
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,
2,
3,
4,
4,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
28,
29,
29,
29
},
aid2 {
11,
51,
17,
22,
27,
28,
26,
28,
8,
9,
13,
30,
11,
14,
18,
10,
16,
31,
12,
17,
32,
15,
22,
19,
21,
23,
15,
33,
34,
17,
35,
36,
37,
38,
20,
39,
40,
41,
42,
43,
20,
25,
44,
45,
24,
46,
47,
27,
48,
49,
50,
26,
52,
53,
26,
54,
55,
56,
29,
57,
58,
59
},
order {
single,
single,
double,
double,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 13,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 8,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 21,
bottom 19,
below 23,
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
},
conformers {
{
x {
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 90465, 10, -4 },
{ 108722, 10, -4 },
{ 2, 10, 0 },
{ 118879, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 91493, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 100622, 10, -4 },
{ 117851, 10, -4 },
{ 125951, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 84476, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 97146, 10, -4 },
{ 105074, 10, -4 },
{ 129586, 10, -4 },
{ 130973, 10, -4 },
{ 122315, 10, -4 }
},
y {
{ 18625, 10, -4 },
{ 11062, 10, -4 },
{ 2492, 10, -3 },
{ 16754, 10, -4 },
{ -24462, 10, -4 },
{ 2723, 10, -4 },
{ -3938, 10, -4 },
{ 6062, 10, -4 },
{ -8938, 10, -4 },
{ -3938, 10, -4 },
{ 9109, 10, -4 },
{ -9007, 10, -4 },
{ -6986, 10, -4 },
{ 11062, 10, -4 },
{ 1062, 10, -4 },
{ -19353, 10, -4 },
{ 6062, 10, -4 },
{ 16062, 10, -4 },
{ -19423, 10, -4 },
{ -24631, 10, -4 },
{ -3366, 10, -4 },
{ 14973, 10, -4 },
{ 993, 10, -4 },
{ -8645, 10, -4 },
{ -2492, 10, -3 },
{ -19495, 10, -4 },
{ 1089, 10, -3 },
{ 1267, 10, -3 },
{ 18534, 10, -4 },
{ -1239, 10, -3 },
{ -13131, 10, -4 },
{ 312, 10, -4 },
{ -12655, 10, -4 },
{ -10078, 10, -4 },
{ 15811, 10, -4 },
{ 15811, 10, -4 },
{ -3086, 10, -4 },
{ 5209, 10, -4 },
{ -25157, 10, -4 },
{ -18198, 10, -4 },
{ 16062, 10, -4 },
{ 22262, 10, -4 },
{ 16062, 10, -4 },
{ -2939, 10, -3 },
{ -2936, 10, -3 },
{ 1301, 10, -4 },
{ 1455, 10, -4 },
{ 945, 10, -4 },
{ 7193, 10, -4 },
{ 1041, 10, -4 },
{ 23225, 10, -4 },
{ -2792, 10, -4 },
{ -9659, 10, -4 },
{ -3112, 10, -3 },
{ 5756, 10, -4 },
{ 6575, 10, -4 },
{ 13512, 10, -4 },
{ 2217, 10, -3 },
{ 23556, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
12
},
aid2 {
30,
18,
31,
32,
1,
23
}
}
}
}
}
},
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 { 827, 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 6
},
{
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 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 "2021.10.14"
},
value binary '00000371E07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F44A080020208000006008802A0D208020000002000
000008014000480000120001040240000580000801038ACAF0AF80000000000000008000040000
20000180000C000000'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 "[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11
-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-
ethyl] acetate"
},
{
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 "acetic acid
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,
12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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 "[2-[(8S,9S,10R,13S,14S,
17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decah
ydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate"
},
{
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 "[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11
-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoe
thyl] acetate"
},
{
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 "[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-3,1
1-bis(oxidanylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren
-17-yl]-2-oxidanylidene-ethyl] ethanoate"
},
{
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 "acetic acid
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-3,11-diketo-10,13-dimethyl-1,2,6,7,8,9
,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] 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/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4
-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H
2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ITRJWOMZKQRYTA-RFZYENFJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "402.20423867"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "402.5"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 5745"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=
CC(=O)CC[C@]34C)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 "2021.10.14"
},
value fval { 977, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "402.20423867"
}
},
count {
heavy-atom 29,
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
}
}
}