PC-Compounds ::= {
{
id {
id cid 10006229
},
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
element {
s,
f,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
4,
4,
5,
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,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
3,
6,
21,
24,
35,
27,
74,
28,
75,
63,
8,
9,
12,
15,
10,
13,
36,
11,
14,
37,
11,
38,
39,
40,
41,
16,
42,
43,
18,
19,
44,
17,
20,
45,
46,
47,
17,
48,
49,
50,
51,
21,
52,
53,
54,
55,
56,
22,
57,
58,
59,
23,
60,
25,
26,
30,
31,
27,
61,
62,
28,
32,
29,
64,
29,
65,
66,
67,
33,
68,
34,
69,
70,
71,
35,
72,
35,
73
},
order {
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 3,
top 6,
bottom 21,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 18,
bottom 19,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 29,
bottom 25,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 5,
top 29,
bottom 26,
below 65,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 17,
right 20,
rtop 57,
rbottom 22,
parity opposite,
type planar
},
planar {
left 22,
ltop 20,
lbottom 60,
right 23,
rtop 26,
rbottom 25,
parity opposite,
type planar
}
},
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 89887, 10, -4 },
{ 129027, 10, -4 },
{ 91949, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 87824, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 60531, 10, -4 },
{ 45981, 10, -4 },
{ 80102, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 99672, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 10635, 10, -3 },
{ 102778, 10, -4 },
{ 54641, 10, -4 },
{ 116135, 10, -4 },
{ 112563, 10, -4 },
{ 119242, 10, -4 },
{ 725, 10, -2 },
{ 5554, 10, -3 },
{ 74548, 10, -4 },
{ 74548, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 61143, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 65146, 10, -4 },
{ 56391, 10, -4 },
{ 55917, 10, -4 },
{ 5135, 10, -3 },
{ 79896, 10, -4 },
{ 73963, 10, -4 },
{ 31951, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 81931, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 104424, 10, -4 },
{ 98638, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 120276, 10, -4 },
{ 114489, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 }
},
y {
{ 39376, 10, -4 },
{ 47625, 10, -4 },
{ 29591, 10, -4 },
{ -46806, 10, -4 },
{ -46806, 10, -4 },
{ 49161, 10, -4 },
{ 13194, 10, -4 },
{ 16242, 10, -4 },
{ 3194, 10, -4 },
{ 8194, 10, -4 },
{ 147, 10, -4 },
{ 18194, 10, -4 },
{ 25747, 10, -4 },
{ -1806, 10, -4 },
{ 23194, 10, -4 },
{ 13194, 10, -4 },
{ 3194, 10, -4 },
{ 27809, 10, -4 },
{ 3319, 10, -3 },
{ -11806, 10, -4 },
{ 37314, 10, -4 },
{ -16806, 10, -4 },
{ -26806, 10, -4 },
{ 41438, 10, -4 },
{ -31806, 10, -4 },
{ -31806, 10, -4 },
{ -41806, 10, -4 },
{ -41806, 10, -4 },
{ -46806, 10, -4 },
{ 33995, 10, -4 },
{ 50944, 10, -4 },
{ -26806, 10, -4 },
{ 36058, 10, -4 },
{ 53006, 10, -4 },
{ 45563, 10, -4 },
{ 1756, 10, -3 },
{ -5258, 10, -4 },
{ 4047, 10, -4 },
{ 12341, 10, -4 },
{ -5522, 10, -4 },
{ -2945, 10, -4 },
{ 22944, 10, -4 },
{ 22944, 10, -4 },
{ 24468, 10, -4 },
{ 23194, 10, -4 },
{ 29394, 10, -4 },
{ 23194, 10, -4 },
{ 1902, 10, -3 },
{ 12118, 10, -4 },
{ 4271, 10, -4 },
{ -2632, 10, -4 },
{ 21612, 10, -4 },
{ 26935, 10, -4 },
{ 3733, 10, -3 },
{ 37804, 10, -4 },
{ 29049, 10, -4 },
{ -14906, 10, -4 },
{ 43511, 10, -4 },
{ 38188, 10, -4 },
{ -13706, 10, -4 },
{ -2598, 10, -3 },
{ -32882, 10, -4 },
{ 51087, 10, -4 },
{ -48006, 10, -4 },
{ -48006, 10, -4 },
{ -51555, 10, -4 },
{ -51555, 10, -4 },
{ 28102, 10, -4 },
{ 55558, 10, -4 },
{ -29906, 10, -4 },
{ -20606, 10, -4 },
{ 31443, 10, -4 },
{ 58899, 10, -4 },
{ -53006, 10, -4 },
{ -53006, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
7,
8,
9,
13,
24,
24,
27,
28,
30,
31,
33,
34
},
aid2 {
21,
15,
36,
37,
19,
30,
31,
4,
5,
33,
34,
35,
35
}
}
}
}
}
},
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 { 959, 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 3
},
{
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 6
},
{
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 '00000371F07A31004000000000000000000000000001800000003060
C0000000000060010000001B04104800000F14A4D00AB2018000020A8002204200404200002008
10088818000088083422A0111080600025C00028980780E0C40F80000000000000000000001000
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-3-[(4-fluorophe
nyl)sulfonimidoyl]-1-methyl-propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-
4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophe
nyl)sulfonimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylid
ene]ethylidene]-4-methylenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)sulf
onimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H
-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophe
nyl)sulfonimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylid
ene]ethylidene]-4-methylidenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophe
nyl)sulfonimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylid
ene]ethylidene]-4-methylidene-cyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-3-[(4-fluorophe
nyl)sulfonimidoyl]-1-methyl-propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-
4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H40FNO3S/c1-19(14-16-35(31,34)25-10-8-23(30)9-
11-25)26-12-13-27-21(5-4-15-29(26,27)3)6-7-22-17-24(32)18-28(33)20(22)2/h6-11,
19,24,26-28,31-33H,2,4-5,12-18H2,1,3H3/b21-6+,22-7-/t19-,24-,26-,27+,28+,29-,3
5?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KOUHECPSBGHDOI-TZXVHSDESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 66, 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 "501.27129347"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H40FNO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCS(=N)(=O)C1=CC=C(C=C1)F)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=
C)O)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 "C[C@H](CCS(=N)(=O)C1=CC=C(C=C1)F)[C@H]2CC[C@@H]\3[C@@]2(CC
C/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)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 { 898, 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 "501.27129347"
}
},
count {
heavy-atom 35,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}