PC-Compounds ::= {
{
id {
id cid 16626
},
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
},
element {
s,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
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,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
16,
27,
21,
28,
11,
55,
26,
27,
28,
8,
11,
13,
18,
9,
15,
31,
10,
16,
32,
12,
14,
33,
17,
22,
19,
21,
23,
14,
34,
35,
36,
37,
17,
38,
39,
20,
40,
41,
42,
43,
44,
45,
20,
25,
46,
47,
24,
48,
49,
50,
51,
52,
53,
54,
26,
56,
57,
26,
58,
29,
30,
59,
60,
61,
62,
63,
64
},
order {
single,
single,
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,
double,
single,
single,
single,
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 11,
bottom 13,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 15,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 17,
bottom 7,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 21,
bottom 19,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 9,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 24,
bottom 12,
below 48,
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,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 74149, 10, -4 },
{ 38435, 10, -4 },
{ 91493, 10, -4 },
{ 2, 10, 0 },
{ 65662, 10, -4 },
{ 21117, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 80319, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 74264, 10, -4 },
{ 29872, 10, -4 },
{ 82982, 10, -4 },
{ 30065, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 65491, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 32927, 10, -4 },
{ 86219, 10, -4 },
{ 78414, 10, -4 },
{ 7442, 10, -3 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 97153, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 79944, 10, -4 },
{ 88387, 10, -4 },
{ 8602, 10, -3 },
{ 36264, 10, -4 },
{ 30185, 10, -4 },
{ 23866, 10, -4 }
},
y {
{ -15475, 10, -4 },
{ 1541, 10, -3 },
{ 23751, 10, -4 },
{ -15684, 10, -4 },
{ -30574, 10, -4 },
{ 15744, 10, -4 },
{ 1484, 10, -3 },
{ 484, 10, -3 },
{ -16, 10, -3 },
{ 484, 10, -3 },
{ 17887, 10, -4 },
{ -229, 10, -4 },
{ 1984, 10, -3 },
{ 1484, 10, -3 },
{ 1792, 10, -4 },
{ -10576, 10, -4 },
{ 984, 10, -3 },
{ 2484, 10, -3 },
{ -10645, 10, -4 },
{ -15853, 10, -4 },
{ 5412, 10, -4 },
{ 27403, 10, -4 },
{ 9771, 10, -4 },
{ 132, 10, -4 },
{ -16142, 10, -4 },
{ -10717, 10, -4 },
{ -25474, 10, -4 },
{ 20576, 10, -4 },
{ -30374, 10, -4 },
{ 30574, 10, -4 },
{ -3613, 10, -4 },
{ -4354, 10, -4 },
{ 909, 10, -3 },
{ 24589, 10, -4 },
{ 24589, 10, -4 },
{ 20666, 10, -4 },
{ 13763, 10, -4 },
{ -3877, 10, -4 },
{ -13, 10, -2 },
{ -16775, 10, -4 },
{ 5692, 10, -4 },
{ 13987, 10, -4 },
{ 2484, 10, -3 },
{ 3104, 10, -3 },
{ 2484, 10, -3 },
{ -20613, 10, -4 },
{ -20582, 10, -4 },
{ 8605, 10, -4 },
{ 29308, 10, -4 },
{ 33303, 10, -4 },
{ 25497, 10, -4 },
{ 9723, 10, -4 },
{ 15971, 10, -4 },
{ 9819, 10, -4 },
{ 21219, 10, -4 },
{ 5985, 10, -4 },
{ -881, 10, -4 },
{ -22342, 10, -4 },
{ -35779, 10, -4 },
{ -33412, 10, -4 },
{ -24969, 10, -4 },
{ 30455, 10, -4 },
{ 36773, 10, -4 },
{ 30694, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
12,
16,
21
},
aid2 {
18,
31,
32,
33,
3,
23,
1,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 822, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371F07838006000000000000000000000000001800000003060
80000000000060C00000001A04000800000F4484C0008200000002088802A05200000000002000
1000080100004800001220010000400004800028010388C8F08F8000000000000000A000050000
28000180000C000000'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 "S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydro
xy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a
]phenanthren-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 "2021.05.07"
},
value sval "ethanethioic acid
S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-(acetylthio)-17-hydroxy-10,13,17-trimethyl
-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]
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 "S-[(1S,7R,8S,9S,10R<
/I>,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-tri
methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenant
hren-7-yl] ethanethioate"
},
{
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 "S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydro
xy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a
]phenanthren-7-yl] ethanethioate"
},
{
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 "S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-ethanoylsulfanyl-10,13,
17-trimethyl-17-oxidanyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H
-cyclopenta[a]phenanthren-7-yl] ethanethioate"
},
{
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 "ethanethioic acid
S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-(acetylthio)-17-hydroxy-3-keto-10,13,17-tr
imethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]
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/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30
-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-1
2H2,1-5H3/t17-,18-,19+,20-,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 "YUOZKOLALXNELS-SQVYRKCQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "450.18985191"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H34O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)SC1CC2=CC(=O)CC(C2(C3C1C4CCC(C4(CC3)C)(C)O)C)SC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]3[C@@H]1[C@@H
]4CC[C@]([C@]4(CC3)C)(C)O)C)SC(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 122, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.18985191"
}
},
count {
heavy-atom 30,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}