PC-Compounds ::= {
{
id {
id cid 3082529
},
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 {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
25,
25,
26,
26,
29,
29,
29
},
aid2 {
23,
29,
23,
27,
28,
61,
28,
7,
10,
11,
17,
8,
12,
30,
9,
16,
31,
13,
14,
32,
15,
20,
33,
13,
34,
35,
15,
36,
37,
38,
39,
19,
21,
22,
40,
41,
18,
23,
42,
43,
44,
45,
19,
46,
47,
25,
24,
48,
49,
50,
51,
52,
26,
53,
28,
54,
55,
27,
56,
27,
57,
58,
59,
60
},
order {
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 13,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 15,
bottom 20,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 19,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 18,
bottom 23,
below 42,
parity clockwise,
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 {
{ 74264, 10, -4 },
{ 8275, 10, -3 },
{ 2, 10, 0 },
{ 109176, 10, -4 },
{ 92713, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 865, 10, -2 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 74149, 10, -4 },
{ 96285, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 99391, 10, -4 },
{ 82982, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 79018, 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 },
{ 65491, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 86294, 10, -4 },
{ 80361, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 9649, 10, -3 },
{ 102423, 10, -4 },
{ 381, 10, -2 },
{ 2343, 10, -3 },
{ 79944, 10, -4 },
{ 88387, 10, -4 },
{ 8602, 10, -3 },
{ 111103, 10, -4 }
},
y {
{ -33745, 10, -4 },
{ -18646, 10, -4 },
{ -23954, 10, -4 },
{ 32751, 10, -4 },
{ 38132, 10, -4 },
{ 6569, 10, -4 },
{ -3431, 10, -4 },
{ -8431, 10, -4 },
{ -3431, 10, -4 },
{ 9616, 10, -4 },
{ 11569, 10, -4 },
{ -6478, 10, -4 },
{ 6569, 10, -4 },
{ -8499, 10, -4 },
{ 1569, 10, -4 },
{ -18846, 10, -4 },
{ 16569, 10, -4 },
{ -24124, 10, -4 },
{ -18915, 10, -4 },
{ 19122, 10, -4 },
{ 15, 10, -2 },
{ -2859, 10, -4 },
{ -23746, 10, -4 },
{ 21184, 10, -4 },
{ -24413, 10, -4 },
{ -8138, 10, -4 },
{ -18988, 10, -4 },
{ 30689, 10, -4 },
{ -38644, 10, -4 },
{ -11883, 10, -4 },
{ -12624, 10, -4 },
{ 819, 10, -4 },
{ 1401, 10, -3 },
{ 16318, 10, -4 },
{ 16318, 10, -4 },
{ -12147, 10, -4 },
{ -9571, 10, -4 },
{ 12395, 10, -4 },
{ 5492, 10, -4 },
{ -2578, 10, -4 },
{ 5716, 10, -4 },
{ -25046, 10, -4 },
{ 16569, 10, -4 },
{ 22769, 10, -4 },
{ 16569, 10, -4 },
{ -28883, 10, -4 },
{ -28852, 10, -4 },
{ 25318, 10, -4 },
{ 19995, 10, -4 },
{ 1453, 10, -4 },
{ 77, 10, -2 },
{ 1548, 10, -4 },
{ 334, 10, -3 },
{ 14987, 10, -4 },
{ 2031, 10, -3 },
{ -30613, 10, -4 },
{ -4976, 10, -4 },
{ -44049, 10, -4 },
{ -41682, 10, -4 },
{ -3324, 10, -3 },
{ 38644, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9,
10,
14,
16
},
aid2 {
17,
30,
31,
32,
20,
21,
23
}
}
}
}
}
},
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 { 795, 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 5
},
{
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 1
},
{
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 5
},
{
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 '00000371F07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F048080020208000006008802A0D208000000002000
0008080100004800001200010000400004800008018388C8F08F80000000000000008000040000
200001000008000000'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 "3-[(7R,8S,9S,10R,13R,14S)-7-methoxycarbonyl-10,13-dimethyl
-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propa
noic acid"
},
{
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 "3-[(7R,8S,9S,10R,13R,14S)-7-methoxycarbonyl-10,13-dimethyl
-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propa
noic acid"
},
{
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 "3-[(7R,8S,9S,10R,13R,14
S)-7-methoxycarbonyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-dec
ahydrocyclopenta[a]phenanthren-17-yl]propanoic acid"
},
{
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 "3-[(7R,8S,9S,10R,13R,14S)-7-methoxycarbonyl-10,13-dimethyl
-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propa
noic acid"
},
{
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 "3-[(7R,8S,9S,10R,13R,14S)-7-methoxycarbonyl-10,13-dimethyl
-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1
7-yl]propanoic acid"
},
{
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 "3-[(7R,8S,9S,10R,13R,14S)-7-carbomethoxy-3-keto-10,13-dime
thyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propion
ic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H32O5/c1-23-11-9-19-21(18(23)6-4-14(23)5-7-20(
26)27)17(22(28)29-3)13-15-12-16(25)8-10-24(15,19)2/h8,10,12,14,17-19,21H,4-7,9
,11,13H2,1-3H3,(H,26,27)/t14?,17-,18+,19+,21+,23-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CIGGYUVOVCBPMD-QYIXQPOSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "400.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1CCC2CCC(=O)O)C(CC4=CC(=O)C=CC34C)C(=O)OC"
},
{
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@]12CC[C@H]3[C@H]([C@@H]1CCC2CCC(=O)O)[C@@H](CC4=CC(=O)
C=C[C@]34C)C(=O)OC"
},
{
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 { 807, 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 "400.22497412"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}