PC-Compounds ::= {
{
id {
id cid 441148
},
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
},
element {
s,
o,
o,
o,
o,
o,
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
30,
59,
16,
23,
23,
26,
17,
47,
18,
48,
19,
49,
20,
50,
22,
51,
24,
52,
25,
53,
27,
55,
28,
31,
21,
28,
44,
29,
31,
58,
17,
18,
33,
19,
34,
20,
35,
22,
36,
22,
37,
23,
24,
38,
39,
40,
25,
41,
26,
42,
27,
43,
45,
46,
29,
30,
54,
56,
57,
32,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 4,
top 16,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 16,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 22,
bottom 17,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 18,
bottom 22,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 23,
bottom 24,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 3,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 25,
bottom 21,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 24,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 25,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 15,
top 30,
bottom 28,
below 54,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5672, 10, -3 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6538, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 827, 10, -2 },
{ 3732, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 2, 10, 0 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 71131, 10, -4 },
{ 77331, 10, -4 },
{ 83531, 10, -4 }
},
y {
{ -2655, 10, -3 },
{ 845, 10, -3 },
{ 845, 10, -3 },
{ 1845, 10, -3 },
{ 1845, 10, -3 },
{ 3845, 10, -3 },
{ 3845, 10, -3 },
{ 4845, 10, -3 },
{ -2155, 10, -3 },
{ -1155, 10, -3 },
{ 1845, 10, -3 },
{ -2655, 10, -3 },
{ -3655, 10, -3 },
{ -1155, 10, -3 },
{ -3655, 10, -3 },
{ 1845, 10, -3 },
{ 2345, 10, -3 },
{ 2345, 10, -3 },
{ 3345, 10, -3 },
{ 3345, 10, -3 },
{ -655, 10, -3 },
{ 3845, 10, -3 },
{ 345, 10, -3 },
{ -1155, 10, -3 },
{ -655, 10, -3 },
{ 345, 10, -3 },
{ 845, 10, -3 },
{ -2155, 10, -3 },
{ -2655, 10, -3 },
{ -2155, 10, -3 },
{ -4155, 10, -3 },
{ -5155, 10, -3 },
{ 1535, 10, -3 },
{ 2655, 10, -3 },
{ 1725, 10, -3 },
{ 3965, 10, -3 },
{ 3965, 10, -3 },
{ -345, 10, -3 },
{ 4155, 10, -3 },
{ 965, 10, -3 },
{ -1465, 10, -3 },
{ -1275, 10, -3 },
{ 965, 10, -3 },
{ -845, 10, -3 },
{ 9527, 10, -4 },
{ 2624, 10, -4 },
{ 2155, 10, -3 },
{ 2155, 10, -3 },
{ 4465, 10, -3 },
{ 4465, 10, -3 },
{ 5155, 10, -3 },
{ -2465, 10, -3 },
{ -845, 10, -3 },
{ -2965, 10, -3 },
{ 2155, 10, -3 },
{ -168, 10, -2 },
{ -168, 10, -2 },
{ -3965, 10, -3 },
{ -2345, 10, -3 },
{ -5155, 10, -3 },
{ -5775, 10, -3 },
{ -5155, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
17,
18,
19,
20,
21,
23,
24,
25,
26,
29
},
aid2 {
4,
5,
6,
7,
14,
2,
9,
10,
27,
15
}
}
}
}
}
},
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 { 643, 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 13
},
{
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 11
},
{
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 7
},
{
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 '00000371E07B3C004000000000000000000000000000000000003440
00000000000000000000001E0410080000083CF5C007820802C006040800011010000000000000
00000081880000135002008020374000071600970001F0700F0000000000000000000200001000
008000000000000000'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 "(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-
3-yl]-3-sulfanyl-propanamide"
},
{
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 "(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-3-oxanyl]-3-m
ercaptopropanamide"
},
{
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 "(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3
S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-su
lfanylpropanamide"
},
{
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 "(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-s
ulfanylpropanamide"
},
{
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 "(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5
-bis(oxidanyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-oxa
n-3-yl]-3-sulfanyl-propanamide"
},
{
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 "(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methy
lol-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]-3
-mercapto-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(
22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H
,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MQBCDKMPXVYCGO-MGQAWMCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -56, 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 "486.15194557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H30N2O12S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "486.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O
C2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O"
},
{
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 { 24, 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 "486.15194557"
}
},
count {
heavy-atom 32,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}