PC-Compounds ::= {
{
id {
id cid 11949646
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
23,
12,
13,
9,
39,
10,
40,
11,
42,
15,
50,
24,
25,
19,
27,
10,
11,
32,
12,
33,
13,
34,
14,
35,
15,
36,
16,
17,
37,
38,
18,
41,
21,
43,
20,
23,
22,
24,
44,
26,
45,
46,
23,
47,
25,
48,
49,
51,
52,
53,
54,
28,
29,
30,
31,
30,
55,
31,
56,
57,
58
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 11,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 12,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 9,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 14,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 22,
bottom 24,
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
},
conformers {
{
x {
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 87788, 10, -4 },
{ 2, 10, 0 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 34782, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 67177, 10, -4 },
{ 67177, 10, -4 },
{ 75837, 10, -4 },
{ 83113, 10, -4 },
{ 75143, 10, -4 },
{ 44487, 10, -4 },
{ 39118, 10, -4 },
{ 47778, 10, -4 },
{ 67177, 10, -4 },
{ 75837, 10, -4 },
{ 41026, 10, -4 },
{ 42366, 10, -4 },
{ 38381, 10, -4 },
{ 75837, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 93158, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 58517, 10, -4 },
{ 30457, 10, -4 },
{ 58517, 10, -4 },
{ 30457, 10, -4 }
},
y {
{ -13038, 10, -4 },
{ 31962, 10, -4 },
{ 46962, 10, -4 },
{ 26962, 10, -4 },
{ 56962, 10, -4 },
{ 41962, 10, -4 },
{ -51402, 10, -4 },
{ -43038, 10, -4 },
{ 41962, 10, -4 },
{ 31962, 10, -4 },
{ 46962, 10, -4 },
{ 26962, 10, -4 },
{ 41962, 10, -4 },
{ 16962, 10, -4 },
{ 46962, 10, -4 },
{ 11962, 10, -4 },
{ 11962, 10, -4 },
{ 1962, 10, -4 },
{ -48038, 10, -4 },
{ -3038, 10, -4 },
{ 1962, 10, -4 },
{ -57983, 10, -4 },
{ -3038, 10, -4 },
{ -4397, 10, -3 },
{ -60062, 10, -4 },
{ -13038, 10, -4 },
{ -33038, 10, -4 },
{ -18038, 10, -4 },
{ -18038, 10, -4 },
{ -28038, 10, -4 },
{ -28038, 10, -4 },
{ 48162, 10, -4 },
{ 25762, 10, -4 },
{ 50062, 10, -4 },
{ 23862, 10, -4 },
{ 38862, 10, -4 },
{ 51712, 10, -4 },
{ 51712, 10, -4 },
{ 53162, 10, -4 },
{ 30062, 10, -4 },
{ 15062, 10, -4 },
{ 60062, 10, -4 },
{ 15062, 10, -4 },
{ -51415, 10, -4 },
{ 2788, 10, -4 },
{ -4114, 10, -4 },
{ -1138, 10, -4 },
{ -64149, 10, -4 },
{ -57983, 10, -4 },
{ 45062, 10, -4 },
{ -38601, 10, -4 },
{ -40326, 10, -4 },
{ -62584, 10, -4 },
{ -65959, 10, -4 },
{ -14938, 10, -4 },
{ -14938, 10, -4 },
{ -31138, 10, -4 },
{ -31138, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
13,
14,
14,
16,
17,
18,
19,
21,
26,
26,
27,
27,
28,
29
},
aid2 {
3,
4,
5,
14,
15,
16,
17,
18,
21,
23,
8,
23,
28,
29,
30,
31,
30,
31
}
}
}
}
}
},
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 { 558, 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 7
},
{
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 4
},
{
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 '00000371E07838000400000000000000000000000001200000003460
80000000000000014000001A02000800000C16A098223006800006008002204200000208002025
00088800060A880D362285331A827820A5C0110BA807C0E0F40E24000200000100004800040000
020000000000000000'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 "(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-tetrahydrofuran-3
-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
},
{
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 "(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(3S)-3-oxolanyl]oxy]p
henyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5S,6R)-2-[4-c
hloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl
)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyph
enyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]ox
yphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5S,6R)-2-[4-chloro-3-[4-[(3S)-tetrahydrofuran-3-
yl]oxybenzyl]phenyl]-6-methylol-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(
11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25
-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OBWASQILIWPZMG-QZMOQZSNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "450.1445309"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27ClO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "450.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)
Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]
([C@@H]([C@H](O4)CO)O)O)O)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 109, 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 "450.1445309"
}
},
count {
heavy-atom 31,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}