PC-Compounds ::= {
{
id {
id cid 91668
},
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
},
element {
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,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
26,
27,
27,
27
},
aid2 {
8,
26,
17,
25,
26,
6,
8,
10,
15,
7,
11,
28,
9,
16,
29,
13,
17,
12,
14,
30,
12,
31,
32,
13,
33,
34,
35,
36,
37,
38,
18,
19,
39,
40,
41,
42,
20,
43,
23,
20,
22,
21,
44,
45,
24,
25,
46,
47,
25,
48,
49,
50,
51,
52,
53,
54,
27,
55,
56,
57
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 5,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 19,
bottom 18,
below 39,
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
},
conformers {
{
x {
{ 80319, 10, -4 },
{ 97423, 10, -4 },
{ 2, 10, 0 },
{ 91931, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 89229, 10, -4 },
{ 4751, 10, -3 },
{ 73931, 10, -4 },
{ 65431, 10, -4 },
{ 9334, 10, -3 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 56451, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 99204, 10, -4 },
{ 56489, 10, -4 },
{ 2868, 10, -3 },
{ 82415, 10, -4 },
{ 74996, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 47674, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 70836, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 94182, 10, -4 },
{ 102839, 10, -4 },
{ 104226, 10, -4 },
{ 50289, 10, -4 },
{ 56513, 10, -4 },
{ 62689, 10, -4 },
{ 79152, 10, -4 },
{ 70395, 10, -4 },
{ 70839, 10, -4 }
},
y {
{ 18387, 10, -4 },
{ 19027, 10, -4 },
{ -247, 10, -2 },
{ 31238, 10, -4 },
{ 5824, 10, -4 },
{ -4176, 10, -4 },
{ -9176, 10, -4 },
{ 8871, 10, -4 },
{ -4176, 10, -4 },
{ 10824, 10, -4 },
{ -7224, 10, -4 },
{ 5824, 10, -4 },
{ 824, 10, -4 },
{ -9245, 10, -4 },
{ 15824, 10, -4 },
{ -19591, 10, -4 },
{ 9899, 10, -4 },
{ -19661, 10, -4 },
{ -3604, 10, -4 },
{ -24869, 10, -4 },
{ -8883, 10, -4 },
{ -25158, 10, -4 },
{ 1799, 10, -4 },
{ -34869, 10, -4 },
{ -19733, 10, -4 },
{ 28165, 10, -4 },
{ 34869, 10, -4 },
{ -12629, 10, -4 },
{ -1337, 10, -3 },
{ 74, 10, -4 },
{ 15573, 10, -4 },
{ 15573, 10, -4 },
{ -12893, 10, -4 },
{ -10316, 10, -4 },
{ 1165, 10, -3 },
{ 4747, 10, -4 },
{ -3324, 10, -4 },
{ 4971, 10, -4 },
{ -746, 10, -4 },
{ 15824, 10, -4 },
{ 22024, 10, -4 },
{ 15824, 10, -4 },
{ -22629, 10, -4 },
{ 1063, 10, -4 },
{ 1216, 10, -4 },
{ -3031, 10, -4 },
{ -9897, 10, -4 },
{ -31358, 10, -4 },
{ -1837, 10, -4 },
{ -3223, 10, -4 },
{ 5434, 10, -4 },
{ -34893, 10, -4 },
{ -41069, 10, -4 },
{ -34845, 10, -4 },
{ 39469, 10, -4 },
{ 39026, 10, -4 },
{ 30269, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
5,
6,
7,
8,
9,
14
},
aid2 {
15,
28,
29,
1,
30,
39
}
}
}
}
}
},
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 { 775, 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 4
},
{
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 0
},
{
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 3
},
{
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 '00000371E07838000000000000000000000000000001800000003040
80000000000060800000001A00000000000F448080000208000004008802A0D208020000002000
0000080140004808001200010402000004800008810388C8F08F80000000000000008000040000
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 "[(8S,9S,10R,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-1,2
,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 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
[(8S,9S,10R,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-1,2,8,9,10,11,12,14,15
,16-decahydrocyclopenta[a]phenanthren-17-yl] 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 "[(8S,9S,10R,13S,14S,17<
I>R)-17-acetyl-6,13-dimethyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocycl
openta[a]phenanthren-17-yl] 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 "[(8S,9S,10R,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-1,2
,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 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 "[(8S,9S,10R,13S,14S,17R)-17-ethanoyl-6,13-dimethyl-3-oxida
nylidene-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]
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
[(8S,9S,10R,13S,14S,17R)-17-acetyl-3-keto-6,13-dimethyl-1,2,8,9,10,11,12,14,1
5,16-decahydrocyclopenta[a]phenanthren-17-yl] 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/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)
7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/
t17-,18-,20-,21+,22+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IIVBFTNIGYRNQY-YQLZSBIMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "370.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "370.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4C1=CC(=O)CC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)
[C@@H]4C1=CC(=O)CC4"
},
{
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 { 604, 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 "370.21440943"
}
},
count {
heavy-atom 27,
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
}
}
}