PC-Compounds ::= {
{
id {
id cid 5833
},
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 {
s,
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,
2,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
28,
29,
29,
29
},
aid2 {
16,
28,
9,
24,
24,
27,
28,
7,
9,
11,
17,
8,
12,
30,
10,
16,
31,
15,
18,
13,
14,
32,
14,
33,
34,
15,
35,
36,
19,
21,
22,
37,
38,
39,
40,
20,
41,
42,
43,
44,
23,
45,
46,
20,
26,
47,
48,
25,
49,
50,
51,
52,
53,
24,
54,
55,
27,
56,
57,
27,
58,
29,
59,
60,
61
},
order {
single,
single,
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,
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 6,
above 7,
top 9,
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 10,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 15,
bottom 6,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 13,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 21,
bottom 19,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 8,
bottom 20,
below 41,
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 {
{ 37319, 10, -4 },
{ 71536, 10, -4 },
{ 85366, 10, -4 },
{ 64213, 10, -4 },
{ 28486, 10, -4 },
{ 63682, 10, -4 },
{ 55021, 10, -4 },
{ 55021, 10, -4 },
{ 61589, 10, -4 },
{ 63682, 10, -4 },
{ 72342, 10, -4 },
{ 47651, 10, -4 },
{ 63842, 10, -4 },
{ 72342, 10, -4 },
{ 51702, 10, -4 },
{ 45921, 10, -4 },
{ 7353, 10, -3 },
{ 59493, 10, -4 },
{ 54862, 10, -4 },
{ 45841, 10, -4 },
{ 73361, 10, -4 },
{ 72464, 10, -4 },
{ 68145, 10, -4 },
{ 75588, 10, -4 },
{ 73529, 10, -4 },
{ 54778, 10, -4 },
{ 64174, 10, -4 },
{ 28602, 10, -4 },
{ 2, 10, 0 },
{ 47252, 10, -4 },
{ 47693, 10, -4 },
{ 71075, 10, -4 },
{ 74462, 10, -4 },
{ 78448, 10, -4 },
{ 43997, 10, -4 },
{ 42286, 10, -4 },
{ 78448, 10, -4 },
{ 74462, 10, -4 },
{ 45806, 10, -4 },
{ 52989, 10, -4 },
{ 40522, 10, -4 },
{ 72453, 10, -4 },
{ 79635, 10, -4 },
{ 74606, 10, -4 },
{ 536, 10, -2 },
{ 56962, 10, -4 },
{ 43705, 10, -4 },
{ 39741, 10, -4 },
{ 75362, 10, -4 },
{ 79486, 10, -4 },
{ 69322, 10, -4 },
{ 77809, 10, -4 },
{ 75605, 10, -4 },
{ 64492, 10, -4 },
{ 72745, 10, -4 },
{ 7962, 10, -3 },
{ 75709, 10, -4 },
{ 49397, 10, -4 },
{ 16838, 10, -4 },
{ 14667, 10, -4 },
{ 23162, 10, -4 }
},
y {
{ -3759, 10, -4 },
{ -27418, 10, -4 },
{ -38657, 10, -4 },
{ 43239, 10, -4 },
{ 11139, 10, -4 },
{ -18728, 10, -4 },
{ -13728, 10, -4 },
{ -3728, 10, -4 },
{ -28446, 10, -4 },
{ 1272, 10, -4 },
{ -13728, 10, -4 },
{ -20399, 10, -4 },
{ 11687, 10, -4 },
{ -3728, 10, -4 },
{ -29477, 10, -4 },
{ 134, 10, -3 },
{ -20464, 10, -4 },
{ -38224, 10, -4 },
{ 16964, 10, -4 },
{ 11756, 10, -4 },
{ 16893, 10, -4 },
{ 662, 10, -3 },
{ -43239, 10, -4 },
{ -36561, 10, -4 },
{ 27742, 10, -4 },
{ 27814, 10, -4 },
{ 33239, 10, -4 },
{ 114, 10, -3 },
{ -396, 10, -3 },
{ -10281, 10, -4 },
{ -8035, 10, -4 },
{ 5465, 10, -4 },
{ -19554, 10, -4 },
{ -12651, 10, -4 },
{ -1539, 10, -3 },
{ -23507, 10, -4 },
{ -4805, 10, -4 },
{ 2098, 10, -4 },
{ -31394, 10, -4 },
{ -35542, 10, -4 },
{ 4389, 10, -4 },
{ -2657, 10, -3 },
{ -21541, 10, -4 },
{ -14359, 10, -4 },
{ -36298, 10, -4 },
{ -43884, 10, -4 },
{ 17577, 10, -4 },
{ 10648, 10, -4 },
{ 11025, 10, -4 },
{ 1786, 10, -3 },
{ 1275, 10, -4 },
{ 3479, 10, -4 },
{ 11966, 10, -4 },
{ -48249, 10, -4 },
{ -47396, 10, -4 },
{ 26587, 10, -4 },
{ 33546, 10, -4 },
{ 30894, 10, -4 },
{ 1373, 10, -4 },
{ -7122, 10, -4 },
{ -9293, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9,
10,
13,
16
},
aid2 {
17,
30,
31,
2,
32,
22,
1
}
}
}
}
}
},
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 { 818, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 2
},
{
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 '00000371F07838004000000000000000000000000001A20000003060
80000000000060C00000001A04000000000F4484C0008208000004088802A0D208000000002000
100008010000480000122001000200000480002801038AC8F08F8000000000000000A000050000
28000180000C000000'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 "S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-
17,2'-tetrahydrofuran]-7-yl] ethanethioate"
},
{
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 "ethanethioic acid
S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-dioxo-7-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren
e-17,2'-oxolane]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 "S-[(7R,8R,9S,10R,13S
,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,1
2,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7
-yl] ethanethioate"
},
{
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 "S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-1
7,2'-oxolane]-7-yl] ethanethioate"
},
{
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 "S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-bis(oxidanylidene)spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]p
henanthrene-17,2'-oxolane]-7-yl] ethanethioate"
},
{
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 "ethanethioic acid S-[(7R,8R,9S,10R,13S,14S,17R)-3,5
'-diketo-10,13-dimethyl-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta
[a]phenanthrene-17,2'-tetrahydrofuran]-7-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/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15
,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2
,1-3H3/t17-,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 "2021.10.14"
},
value sval "LXMSZDCAJNLERA-ZHYRCANASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "416.20213067"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H32O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.6"
},
{
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)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C"
},
{
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)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C
@]5([C@]4(CC3)C)CCC(=O)O5)C"
},
{
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 { 857, 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 "416.20213067"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 10
}
}
}