PC-Compounds ::= {
{
id {
id cid 68667
},
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
},
element {
s,
s,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
20,
26,
21,
27,
14,
18,
18,
19,
48,
7,
9,
17,
8,
11,
28,
10,
15,
16,
12,
13,
29,
12,
30,
31,
14,
32,
33,
34,
35,
14,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
19,
20,
21,
22,
23,
24,
49,
25,
50,
26,
51,
27,
52,
53,
54
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 13,
bottom 12,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 11,
bottom 13,
below 38,
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
},
conformers {
{
x {
{ 9475, 10, -3 },
{ 95629, 10, -4 },
{ 65539, 10, -4 },
{ 71463, 10, -4 },
{ 79176, 10, -4 },
{ 4042, 10, -3 },
{ 35642, 10, -4 },
{ 22925, 10, -4 },
{ 33054, 10, -4 },
{ 15153, 10, -4 },
{ 47852, 10, -4 },
{ 18737, 10, -4 },
{ 53386, 10, -4 },
{ 56142, 10, -4 },
{ 17478, 10, -4 },
{ 27465, 10, -4 },
{ 4542, 10, -3 },
{ 732, 10, -2 },
{ 82597, 10, -4 },
{ 91994, 10, -4 },
{ 86017, 10, -4 },
{ 100284, 10, -4 },
{ 80425, 10, -4 },
{ 108164, 10, -4 },
{ 86581, 10, -4 },
{ 104744, 10, -4 },
{ 95978, 10, -4 },
{ 37842, 10, -4 },
{ 30854, 10, -4 },
{ 11777, 10, -4 },
{ 9629, 10, -4 },
{ 5191, 10, -3 },
{ 43685, 10, -4 },
{ 12659, 10, -4 },
{ 18927, 10, -4 },
{ 53436, 10, -4 },
{ 59529, 10, -4 },
{ 56898, 10, -4 },
{ 22678, 10, -4 },
{ 14102, 10, -4 },
{ 12279, 10, -4 },
{ 32989, 10, -4 },
{ 3028, 10, -3 },
{ 2194, 10, -3 },
{ 4005, 10, -3 },
{ 4852, 10, -3 },
{ 50789, 10, -4 },
{ 83162, 10, -4 },
{ 1005, 10, -2 },
{ 74229, 10, -4 },
{ 114124, 10, -4 },
{ 84872, 10, -4 },
{ 108211, 10, -4 },
{ 101118, 10, -4 }
},
y {
{ -21771, 10, -4 },
{ 3415, 10, -4 },
{ -11746, 10, -4 },
{ 453, 10, -3 },
{ -18135, 10, -4 },
{ 14224, 10, -4 },
{ -5261, 10, -4 },
{ -13207, 10, -4 },
{ 4398, 10, -4 },
{ -6914, 10, -4 },
{ -13918, 10, -4 },
{ 2422, 10, -4 },
{ 1287, 10, -4 },
{ -8326, 10, -4 },
{ -21594, 10, -4 },
{ -22118, 10, -4 },
{ 22885, 10, -4 },
{ -5318, 10, -4 },
{ -8738, 10, -4 },
{ -12158, 10, -4 },
{ 659, 10, -4 },
{ -6566, 10, -4 },
{ 8949, 10, -4 },
{ -12723, 10, -4 },
{ 16829, 10, -4 },
{ -2212, 10, -3 },
{ 13409, 10, -4 },
{ -13471, 10, -4 },
{ 12609, 10, -4 },
{ -12114, 10, -4 },
{ -4099, 10, -4 },
{ -18605, 10, -4 },
{ -18509, 10, -4 },
{ 3645, 10, -4 },
{ 8619, 10, -4 },
{ 7487, 10, -4 },
{ 2125, 10, -4 },
{ -1448, 10, -3 },
{ -24971, 10, -4 },
{ -26794, 10, -4 },
{ -18217, 10, -4 },
{ -19303, 10, -4 },
{ -27642, 10, -4 },
{ -24932, 10, -4 },
{ 25985, 10, -4 },
{ 28254, 10, -4 },
{ 19785, 10, -4 },
{ -22885, 10, -4 },
{ -37, 10, -3 },
{ 9165, 10, -4 },
{ -11014, 10, -4 },
{ 22789, 10, -4 },
{ -2726, 10, -3 },
{ 16876, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
7,
9,
14,
20,
21,
22,
23,
24,
25
},
aid2 {
20,
26,
21,
27,
28,
29,
3,
22,
23,
24,
25,
26,
27
}
}
}
}
}
},
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 { 554, 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 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 "2021.10.14"
},
value binary '00000371E07A30006000000000000000000000000001224000002C58
0000000018000001E000001E04000800000E7CE5D006B209830006088C0020D208020300802008
10488819480888092632A0951086700026C001AB980798C8E00F00000000000000000000000000
000000000000000000'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 "[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]
2-hydroxy-2,2-bis(2-thienyl)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 "2-hydroxy-2,2-dithiophen-2-ylacetic acid
[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-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 "[(1R,3R,5R)-6,6,9-trimethyl-9-azabicy
clo[3.3.1]nonan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate"
},
{
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 "[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]
2-hydroxy-2,2-dithiophen-2-ylacetate"
},
{
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 "[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]
2-oxidanyl-2,2-dithiophen-2-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 "2-hydroxy-2,2-bis(2-thienyl)acetic acid
[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-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/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3
)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13
H2,1-3H3/t14-,15-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AMHPTVWBZSYFSS-BZUAXINKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "405.14323607"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H27NO3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCC2CC(CC1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CC[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS
4)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 "2021.10.14"
},
value fval { 106, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.14323607"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}