PC-Compounds ::= {
{
id {
id cid 10254192
},
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
},
element {
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
2,
5,
20,
23,
26,
70,
27,
71,
65,
7,
8,
11,
14,
9,
12,
34,
10,
13,
35,
10,
36,
37,
38,
39,
15,
40,
41,
17,
18,
42,
16,
19,
43,
44,
45,
16,
46,
47,
48,
49,
20,
50,
51,
52,
53,
54,
21,
55,
56,
57,
22,
58,
24,
25,
29,
30,
26,
59,
60,
27,
61,
62,
28,
63,
28,
64,
66,
67,
31,
68,
32,
69,
33,
72,
33,
73,
74
},
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 20,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 7,
top 11,
bottom 8,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 17,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 28,
bottom 24,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 28,
bottom 25,
below 64,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 16,
right 19,
rtop 55,
rbottom 21,
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
},
conformers {
{
x {
{ 95256, 10, -4 },
{ 97318, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 93194, 10, -4 },
{ 6001, 10, -3 },
{ 69473, 10, -4 },
{ 6001, 10, -3 },
{ 75309, 10, -4 },
{ 69473, 10, -4 },
{ 5135, 10, -3 },
{ 72579, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 82364, 10, -4 },
{ 65901, 10, -4 },
{ 5135, 10, -3 },
{ 85471, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 105041, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 108148, 10, -4 },
{ 111719, 10, -4 },
{ 117933, 10, -4 },
{ 121504, 10, -4 },
{ 124611, 10, -4 },
{ 7787, 10, -3 },
{ 6091, 10, -3 },
{ 79917, 10, -4 },
{ 79917, 10, -4 },
{ 66962, 10, -4 },
{ 74846, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 66512, 10, -4 },
{ 6621, 10, -3 },
{ 6001, 10, -3 },
{ 5381, 10, -3 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 8257, 10, -3 },
{ 88502, 10, -4 },
{ 70515, 10, -4 },
{ 6176, 10, -3 },
{ 61286, 10, -4 },
{ 5672, 10, -3 },
{ 85265, 10, -4 },
{ 79333, 10, -4 },
{ 3732, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 873, 10, -2 },
{ 3959, 10, -3 },
{ 4579, 10, -3 },
{ 104007, 10, -4 },
{ 109793, 10, -4 },
{ 6538, 10, -3 },
{ 2, 10, 0 },
{ 119859, 10, -4 },
{ 125645, 10, -4 },
{ 130678, 10, -4 }
},
y {
{ 38961, 10, -4 },
{ 29176, 10, -4 },
{ -47221, 10, -4 },
{ -47221, 10, -4 },
{ 48746, 10, -4 },
{ 12779, 10, -4 },
{ 15826, 10, -4 },
{ 2779, 10, -4 },
{ 7779, 10, -4 },
{ -268, 10, -4 },
{ 17779, 10, -4 },
{ 25331, 10, -4 },
{ -2221, 10, -4 },
{ 22779, 10, -4 },
{ 12779, 10, -4 },
{ 2779, 10, -4 },
{ 27394, 10, -4 },
{ 32774, 10, -4 },
{ -12221, 10, -4 },
{ 36899, 10, -4 },
{ -17221, 10, -4 },
{ -27221, 10, -4 },
{ 41023, 10, -4 },
{ -32221, 10, -4 },
{ -32221, 10, -4 },
{ -42221, 10, -4 },
{ -42221, 10, -4 },
{ -47221, 10, -4 },
{ 50528, 10, -4 },
{ 3358, 10, -3 },
{ 5259, 10, -3 },
{ 35642, 10, -4 },
{ 45148, 10, -4 },
{ 17145, 10, -4 },
{ -5673, 10, -4 },
{ 3632, 10, -4 },
{ 11926, 10, -4 },
{ -5938, 10, -4 },
{ -3361, 10, -4 },
{ 22528, 10, -4 },
{ 22528, 10, -4 },
{ 24053, 10, -4 },
{ 22779, 10, -4 },
{ 28979, 10, -4 },
{ 22779, 10, -4 },
{ 18605, 10, -4 },
{ 11702, 10, -4 },
{ 3855, 10, -4 },
{ -3047, 10, -4 },
{ 21197, 10, -4 },
{ 2652, 10, -3 },
{ 36915, 10, -4 },
{ 37389, 10, -4 },
{ 28634, 10, -4 },
{ -15321, 10, -4 },
{ 43095, 10, -4 },
{ 37772, 10, -4 },
{ -14121, 10, -4 },
{ -33298, 10, -4 },
{ -26395, 10, -4 },
{ -26395, 10, -4 },
{ -33298, 10, -4 },
{ -48421, 10, -4 },
{ -48421, 10, -4 },
{ 50672, 10, -4 },
{ -5259, 10, -3 },
{ -5259, 10, -3 },
{ 55143, 10, -4 },
{ 27687, 10, -4 },
{ -44121, 10, -4 },
{ -44121, 10, -4 },
{ 58484, 10, -4 },
{ 31028, 10, -4 },
{ 46426, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
6,
7,
8,
12,
23,
23,
26,
27,
29,
30,
31,
32
},
aid2 {
20,
14,
34,
35,
18,
29,
30,
3,
4,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 839, 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 4
},
{
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 '00000371F07A30004000000000000000000000000001800000003060
C0000000000060010000001A04104800000F14A4D002B2018000020A8002204200404200002008
10088818000088083022A0111080600025C00028880780E0C40F80000000000000000000001000
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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1R)-1-methyl
-3-(phenylsulfonimidoyl)propyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethy
lidene]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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(pheny
lsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyliden
e]cyclohexane-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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfoni
midoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]eth
ylidene]cyclohexane-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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(pheny
lsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyliden
e]cyclohexane-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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(pheny
lsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyliden
e]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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1R)-1-methyl
-3-(phenylsulfonimidoyl)propyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethy
lidene]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/C28H41NO3S/c1-20(14-16-33(29,32)25-8-4-3-5-9-25)2
6-12-13-27-22(7-6-15-28(26,27)2)11-10-21-17-23(30)19-24(31)18-21/h3-5,8-11,20,
23-24,26-27,29-31H,6-7,12-19H2,1-2H3/b22-11+/t20-,23-,24-,26-,27+,28-,33?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HHSUQUYVWMTWNT-CAGZZCQBSA-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 "471.28071534"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H41NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.7"
},
{
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=CC=C1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4)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=CC=C1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C
3=C\C=C4C[C@H](C[C@@H](C4)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 "471.28071534"
}
},
count {
heavy-atom 33,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}