PC-Compounds ::= {
{
id {
id cid 11476880
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
2,
4,
19,
22,
25,
73,
61,
6,
7,
10,
13,
8,
11,
34,
9,
12,
35,
9,
36,
37,
38,
39,
14,
40,
41,
16,
17,
42,
15,
18,
43,
44,
45,
15,
46,
47,
48,
49,
19,
50,
51,
52,
53,
54,
20,
55,
56,
57,
21,
58,
23,
24,
28,
29,
25,
59,
60,
26,
30,
27,
62,
27,
63,
64,
65,
66,
31,
67,
32,
68,
69,
70,
33,
71,
33,
72,
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,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 4,
bottom 19,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 6,
top 10,
bottom 7,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 8,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 16,
bottom 17,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 23,
below 62,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 15,
right 18,
rtop 55,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 18,
lbottom 58,
right 21,
rtop 24,
rbottom 23,
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 {
{ 89887, 10, -4 },
{ 91949, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 102778, 10, -4 },
{ 10635, 10, -3 },
{ 54641, 10, -4 },
{ 112563, 10, -4 },
{ 116135, 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 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 98638, 10, -4 },
{ 104424, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 114489, 10, -4 },
{ 120276, 10, -4 },
{ 2, 10, 0 },
{ 125308, 10, -4 }
},
y {
{ 39376, 10, -4 },
{ 29591, 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 },
{ 50944, 10, -4 },
{ 33995, 10, -4 },
{ -26806, 10, -4 },
{ 53006, 10, -4 },
{ 36058, 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 },
{ -47632, 10, -4 },
{ -40729, 10, -4 },
{ -51555, 10, -4 },
{ -51555, 10, -4 },
{ 55558, 10, -4 },
{ 28102, 10, -4 },
{ -29906, 10, -4 },
{ -20606, 10, -4 },
{ 58899, 10, -4 },
{ 31443, 10, -4 },
{ -53006, 10, -4 },
{ 46841, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
5,
6,
7,
11,
22,
22,
25,
28,
29,
31,
32
},
aid2 {
19,
13,
34,
35,
17,
28,
29,
3,
31,
32,
33,
33
}
}
}
}
}
},
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 { 889, 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 3
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371F07A30004000000000000000000000000001800000003060
C0000000000060010000001A04104800000F14A4D002B2018000020A8002204200404200002008
10088818000088083022A0111080600024C00028880780C0C00F80000000000000000000000000
200001000008000000'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 "(1S,3Z)-3-[(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]-4-methylene-cyclohexanol"
},
{
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 "(1S,3Z)-3-[(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]-4-methylene-1-cyclohexanol"
},
{
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 "(1S,3Z)-3-[(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]-4-methylidenecyclohexan-1-ol"
},
{
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 "(1S,3Z)-3-[(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]-4-methylidenecyclohexan-1-ol"
},
{
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 "(1S,3Z)-3-[(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]-4-methylidene-cyclohexan-1-ol"
},
{
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 "(1S,3Z)-3-[(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]-4-methylene-cyclohexanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H41NO2S/c1-21-11-14-25(31)20-24(21)13-12-23-8-
7-18-29(3)27(15-16-28(23)29)22(2)17-19-33(30,32)26-9-5-4-6-10-26/h4-6,9-10,12-
13,22,25,27-28,30-31H,1,7-8,11,14-20H2,2-3H3/b23-12+,24-13-/t22-,25+,27-,28+,2
9-,33?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PQOWUBYNQBVQQC-MQZUNJQQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 76, 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 "467.28580072"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H41NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "467.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCS(=N)(=O)C1=CC=CC=C1)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)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 "C[C@H](CCS(=N)(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C
3=C\C=C/4\C[C@H](CCC4=C)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 { 695, 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 "467.28580072"
}
},
count {
heavy-atom 33,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}