PC-Compounds ::= {
{
id {
id cid 54646726
},
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 {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
36,
36,
37,
37,
39,
39,
39
},
aid2 {
38,
7,
8,
10,
27,
15,
16,
13,
18,
20,
53,
24,
33,
39,
23,
54,
24,
26,
55,
13,
14,
17,
40,
15,
41,
16,
42,
43,
20,
44,
19,
45,
18,
21,
22,
24,
46,
47,
48,
49,
23,
50,
25,
51,
25,
52,
28,
56,
57,
29,
30,
31,
32,
33,
58,
34,
59,
36,
60,
37,
61,
35,
35,
62,
63,
38,
64,
38,
65,
66,
67,
68
},
order {
single,
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,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 17,
bottom 14,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 15,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 20,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 19,
bottom 14,
below 45,
parity counterclockwise,
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 {
{ 175738, 10, -4 },
{ 55622, 10, -4 },
{ 119402, 10, -4 },
{ 94129, 10, -4 },
{ 12511, 10, -3 },
{ 135762, 10, -4 },
{ 53581, 10, -4 },
{ 57663, 10, -4 },
{ 29789, 10, -4 },
{ 65411, 10, -4 },
{ 139298, 10, -4 },
{ 99129, 10, -4 },
{ 102219, 10, -4 },
{ 105978, 10, -4 },
{ 112373, 10, -4 },
{ 116183, 10, -4 },
{ 89129, 10, -4 },
{ 86038, 10, -4 },
{ 122846, 10, -4 },
{ 115353, 10, -4 },
{ 82279, 10, -4 },
{ 75884, 10, -4 },
{ 72074, 10, -4 },
{ 132635, 10, -4 },
{ 68855, 10, -4 },
{ 149088, 10, -4 },
{ 45832, 10, -4 },
{ 15575, 10, -3 },
{ 42706, 10, -4 },
{ 3917, 10, -3 },
{ 16554, 10, -3 },
{ 152623, 10, -4 },
{ 32916, 10, -4 },
{ 2938, 10, -3 },
{ 26254, 10, -4 },
{ 172202, 10, -4 },
{ 159286, 10, -4 },
{ 169075, 10, -4 },
{ 2, 10, 0 },
{ 95612, 10, -4 },
{ 103922, 10, -4 },
{ 100679, 10, -4 },
{ 108242, 10, -4 },
{ 118425, 10, -4 },
{ 12225, 10, -3 },
{ 117576, 10, -4 },
{ 125146, 10, -4 },
{ 115065, 10, -4 },
{ 109204, 10, -4 },
{ 84263, 10, -4 },
{ 74037, 10, -4 },
{ 62796, 10, -4 },
{ 126957, 10, -4 },
{ 6735, 10, -3 },
{ 137359, 10, -4 },
{ 154358, 10, -4 },
{ 146787, 10, -4 },
{ 46836, 10, -4 },
{ 41108, 10, -4 },
{ 167478, 10, -4 },
{ 146554, 10, -4 },
{ 2525, 10, -3 },
{ 20184, 10, -4 },
{ 178272, 10, -4 },
{ 157347, 10, -4 },
{ 21266, 10, -4 },
{ 13931, 10, -4 },
{ 18734, 10, -4 }
},
y {
{ -37955, 10, -4 },
{ -271, 10, -3 },
{ 12612, 10, -4 },
{ 23854, 10, -4 },
{ 32037, 10, -4 },
{ 6788, 10, -4 },
{ -125, 10, -2 },
{ 7079, 10, -4 },
{ 2037, 10, -3 },
{ -4752, 10, -4 },
{ -10168, 10, -4 },
{ 8466, 10, -4 },
{ 17976, 10, -4 },
{ 618, 10, -4 },
{ 20299, 10, -4 },
{ 2705, 10, -4 },
{ 8466, 10, -4 },
{ 17976, 10, -4 },
{ -4752, 10, -4 },
{ 29844, 10, -4 },
{ 618, 10, -4 },
{ 20299, 10, -4 },
{ 2705, 10, -4 },
{ -271, 10, -3 },
{ 12612, 10, -4 },
{ -8126, 10, -4 },
{ -669, 10, -4 },
{ -15583, 10, -4 },
{ 883, 10, -3 },
{ -8126, 10, -4 },
{ -13542, 10, -4 },
{ -25082, 10, -4 },
{ 10871, 10, -4 },
{ -6085, 10, -4 },
{ 3414, 10, -4 },
{ -20999, 10, -4 },
{ -32539, 10, -4 },
{ -30498, 10, -4 },
{ 22411, 10, -4 },
{ 727, 10, -4 },
{ 26304, 10, -4 },
{ -2599, 10, -4 },
{ -5154, 10, -4 },
{ 21646, 10, -4 },
{ 3983, 10, -4 },
{ -8017, 10, -4 },
{ -10509, 10, -4 },
{ 36038, 10, -4 },
{ 30636, 10, -4 },
{ -5256, 10, -4 },
{ 26217, 10, -4 },
{ 13924, 10, -4 },
{ 37955, 10, -4 },
{ -10641, 10, -4 },
{ -16057, 10, -4 },
{ -4861, 10, -4 },
{ -2369, 10, -4 },
{ 13453, 10, -4 },
{ -14015, 10, -4 },
{ -7653, 10, -4 },
{ -26348, 10, -4 },
{ -10708, 10, -4 },
{ 468, 10, -3 },
{ -19733, 10, -4 },
{ -38428, 10, -4 },
{ 28481, 10, -4 },
{ 23677, 10, -4 },
{ 16342, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
16,
17,
17,
18,
21,
22,
23,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
36,
37
},
aid2 {
40,
41,
20,
19,
18,
21,
22,
23,
25,
25,
29,
30,
31,
32,
33,
34,
36,
37,
35,
35,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 925, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07B38004400000000000000000000000001200000003460
C1000000000048015000001E06104800000D1EE1D82632C782C00602880225525070C208102027
000888990E6E880D363685B39B867828E7F6118BE807F8F8FD8E84400044000800000880008800
100000000000000000'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 "2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)s
ulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlo
rophenyl)methyl]acetamide"
},
{
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 "2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)s
ulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlo
rophenyl)methyl]acetamide"
},
{
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 "2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophe
nyl)methyl]acetamide"
},
{
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 "2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)s
ulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-c
hlorophenyl)methyl]acetamide"
},
{
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 "2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)s
ulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-c
hlorophenyl)methyl]ethanamide"
},
{
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 "2-[(1S,3R,4aR,9aS)-6-[(3-methoxyphenyl)sulfonylamino]-1-me
thylol-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(4-chlorobenzyl
)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31
-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18
(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XHFXJTPXFPIUNX-DZXBDMBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "572.1384001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H29ClN2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "573.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC4C3CC(OC4CO)CC(=O
)NCC5=CC=C(C=C5)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@
H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl"
},
{
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 { 132, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "572.1384001"
}
},
count {
heavy-atom 39,
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
}
}
}