PC-Compounds ::= {
{
id {
id cid 54647166
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
6,
7,
9,
26,
14,
15,
12,
17,
19,
52,
23,
32,
33,
22,
53,
23,
25,
54,
12,
13,
16,
39,
14,
40,
15,
41,
42,
19,
43,
18,
44,
17,
20,
21,
23,
45,
46,
47,
48,
22,
49,
24,
50,
24,
51,
27,
55,
56,
57,
58,
59,
28,
29,
30,
60,
31,
61,
32,
62,
32,
63,
34,
35,
36,
64,
37,
65,
38,
66,
38,
67,
68
},
order {
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 11,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 19,
bottom 12,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 13,
bottom 18,
below 44,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 29789, 10, -4 },
{ 9357, 10, -3 },
{ 68296, 10, -4 },
{ 99277, 10, -4 },
{ 10993, 10, -3 },
{ 27748, 10, -4 },
{ 31831, 10, -4 },
{ 149906, 10, -4 },
{ 39579, 10, -4 },
{ 113466, 10, -4 },
{ 73296, 10, -4 },
{ 76386, 10, -4 },
{ 80146, 10, -4 },
{ 8654, 10, -3 },
{ 90351, 10, -4 },
{ 63296, 10, -4 },
{ 60206, 10, -4 },
{ 97014, 10, -4 },
{ 8952, 10, -3 },
{ 56447, 10, -4 },
{ 50052, 10, -4 },
{ 46241, 10, -4 },
{ 106803, 10, -4 },
{ 43023, 10, -4 },
{ 123255, 10, -4 },
{ 2, 10, 0 },
{ 129918, 10, -4 },
{ 139707, 10, -4 },
{ 126791, 10, -4 },
{ 14637, 10, -3 },
{ 133453, 10, -4 },
{ 143243, 10, -4 },
{ 159695, 10, -4 },
{ 166358, 10, -4 },
{ 162822, 10, -4 },
{ 176147, 10, -4 },
{ 172611, 10, -4 },
{ 179274, 10, -4 },
{ 69779, 10, -4 },
{ 7809, 10, -3 },
{ 74846, 10, -4 },
{ 82409, 10, -4 },
{ 92592, 10, -4 },
{ 96418, 10, -4 },
{ 91743, 10, -4 },
{ 99314, 10, -4 },
{ 89232, 10, -4 },
{ 83371, 10, -4 },
{ 5843, 10, -3 },
{ 48204, 10, -4 },
{ 36963, 10, -4 },
{ 101125, 10, -4 },
{ 41518, 10, -4 },
{ 111527, 10, -4 },
{ 128526, 10, -4 },
{ 120955, 10, -4 },
{ 21266, 10, -4 },
{ 13931, 10, -4 },
{ 18734, 10, -4 },
{ 141646, 10, -4 },
{ 120721, 10, -4 },
{ 152439, 10, -4 },
{ 131515, 10, -4 },
{ 164419, 10, -4 },
{ 158691, 10, -4 },
{ 180278, 10, -4 },
{ 17455, 10, -3 },
{ 185343, 10, -4 }
},
y {
{ -2, 10, -4 },
{ 1532, 10, -3 },
{ 26562, 10, -4 },
{ 34744, 10, -4 },
{ 9496, 10, -4 },
{ -9792, 10, -4 },
{ 9787, 10, -4 },
{ -35247, 10, -4 },
{ -2044, 10, -4 },
{ -746, 10, -3 },
{ 11174, 10, -4 },
{ 20684, 10, -4 },
{ 3326, 10, -4 },
{ 23007, 10, -4 },
{ 5413, 10, -4 },
{ 11174, 10, -4 },
{ 20684, 10, -4 },
{ -2044, 10, -4 },
{ 32552, 10, -4 },
{ 3326, 10, -4 },
{ 23007, 10, -4 },
{ 5413, 10, -4 },
{ -2, 10, -4 },
{ 1532, 10, -3 },
{ -5418, 10, -4 },
{ 2039, 10, -4 },
{ -12875, 10, -4 },
{ -10834, 10, -4 },
{ -22374, 10, -4 },
{ -18291, 10, -4 },
{ -29831, 10, -4 },
{ -2779, 10, -3 },
{ -33206, 10, -4 },
{ -40663, 10, -4 },
{ -23707, 10, -4 },
{ -38621, 10, -4 },
{ -21666, 10, -4 },
{ -29123, 10, -4 },
{ 3435, 10, -4 },
{ 29012, 10, -4 },
{ 109, 10, -4 },
{ -2446, 10, -4 },
{ 24354, 10, -4 },
{ 6691, 10, -4 },
{ -5309, 10, -4 },
{ -7801, 10, -4 },
{ 38746, 10, -4 },
{ 33344, 10, -4 },
{ -2548, 10, -4 },
{ 28925, 10, -4 },
{ 16632, 10, -4 },
{ 40663, 10, -4 },
{ -7933, 10, -4 },
{ -13349, 10, -4 },
{ -2153, 10, -4 },
{ 339, 10, -4 },
{ 8108, 10, -4 },
{ 3305, 10, -4 },
{ -403, 10, -3 },
{ -4945, 10, -4 },
{ -2364, 10, -3 },
{ -17026, 10, -4 },
{ -3572, 10, -3 },
{ -46552, 10, -4 },
{ -19084, 10, -4 },
{ -43245, 10, -4 },
{ -15776, 10, -4 },
{ -27857, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
15,
16,
16,
17,
20,
21,
22,
27,
27,
28,
29,
30,
31,
33,
33,
34,
35,
36,
37
},
aid2 {
39,
40,
19,
18,
17,
20,
21,
22,
24,
24,
28,
29,
30,
31,
32,
32,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 882, 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 8
},
{
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 3
},
{
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 9
},
{
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 '00000371E07B38004000000000000000000000000001200000003460
C1000000000048015000001E04104800000D1CE19806B2C682C006028802255250708208002022
000888810E6C880D363684B19B867828E7F6118BE807F8F8FF8EA0400040000800004080008000
100000000000000000'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 "2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido
)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)me
thyl]acetamide"
},
{
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-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido
)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)me
thyl]acetamide"
},
{
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 "2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro
-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]
acetamide"
},
{
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 "2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido
)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl
)methyl]acetamide"
},
{
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 "2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methylsulfonylamin
o)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxypheny
l)methyl]ethanamide"
},
{
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-[(1S,3S,4aS,9aR)-6-(methanesulfonamido)-1-methylol-3,4,4
a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(4-phenoxybenzyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24
-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4
-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24-,26-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DXWDIHWCVARGHC-AJWNWGNMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "538.17737247"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H30N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CS(=O)(=O)NC1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)NCC4=CC=C(C=C
4)OC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC
(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5"
},
{
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 { 132, 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 "538.17737247"
}
},
count {
heavy-atom 38,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}