PC-Compounds ::= {
{
id {
id cid 70398367
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32
},
aid2 {
11,
44,
14,
45,
15,
46,
16,
47,
17,
52,
19,
53,
20,
54,
33,
72,
33,
12,
18,
42,
13,
14,
17,
13,
15,
34,
35,
36,
16,
37,
16,
38,
39,
40,
41,
19,
20,
43,
48,
49,
50,
51,
22,
24,
25,
55,
23,
56,
57,
28,
29,
58,
59,
60,
61,
62,
63,
27,
30,
31,
32,
33,
64,
30,
65,
31,
66,
67,
68,
69,
70,
71
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 14,
bottom 13,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 13,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 12,
bottom 16,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 15,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 32,
bottom 33,
below 64,
parity any,
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,
69,
70,
71,
72
},
conformers {
{
x {
{ 1769, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 3769, 10, -3 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 47025, 10, -4 },
{ 55685, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2769, 10, -3 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 29705, 10, -4 },
{ 38365, 10, -4 },
{ 38365, 10, -4 },
{ 29705, 10, -4 },
{ 21044, 10, -4 },
{ 38365, 10, -4 },
{ 38365, 10, -4 },
{ 29705, 10, -4 },
{ 47025, 10, -4 },
{ 29705, 10, -4 },
{ 47025, 10, -4 },
{ 29705, 10, -4 },
{ 47025, 10, -4 },
{ 3672, 10, -3 },
{ 37456, 10, -4 },
{ 33471, 10, -4 },
{ 1403, 10, -3 },
{ 28059, 10, -4 },
{ 1403, 10, -3 },
{ 28766, 10, -4 },
{ 21864, 10, -4 },
{ 4001, 10, -3 },
{ 43301, 10, -4 },
{ 2079, 10, -3 },
{ 0, 10, 0 },
{ 1732, 10, -3 },
{ 5369, 10, -4 },
{ 53346, 10, -4 },
{ 61316, 10, -4 },
{ 4655, 10, -3 },
{ 42565, 10, -4 },
{ 4079, 10, -3 },
{ 7136, 10, -3 },
{ 57331, 10, -4 },
{ 35074, 10, -4 },
{ 40485, 10, -4 },
{ 44471, 10, -4 },
{ 23505, 10, -4 },
{ 29705, 10, -4 },
{ 35905, 10, -4 },
{ 24144, 10, -4 },
{ 15675, 10, -4 },
{ 17944, 10, -4 },
{ 32996, 10, -4 },
{ 24335, 10, -4 },
{ 52394, 10, -4 },
{ 24335, 10, -4 },
{ 52394, 10, -4 },
{ 32805, 10, -4 },
{ 24335, 10, -4 },
{ 26605, 10, -4 },
{ 52394, 10, -4 }
},
y {
{ 4176, 10, -3 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 4176, 10, -3 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 144066, 10, -4 },
{ 129066, 10, -4 },
{ 131, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 4176, 10, -3 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 84066, 10, -4 },
{ 89066, 10, -4 },
{ 99066, 10, -4 },
{ 74066, 10, -4 },
{ 89066, 10, -4 },
{ 119066, 10, -4 },
{ 129066, 10, -4 },
{ 104066, 10, -4 },
{ 104066, 10, -4 },
{ 114066, 10, -4 },
{ 114066, 10, -4 },
{ 134066, 10, -4 },
{ 134066, 10, -4 },
{ 212, 10, -2 },
{ 27023, 10, -4 },
{ 33926, 10, -4 },
{ 343, 10, -2 },
{ 1, 10, 0 },
{ 119, 10, -2 },
{ 47866, 10, -4 },
{ 43881, 10, -4 },
{ 69, 10, -2 },
{ 212, 10, -2 },
{ 4713, 10, -3 },
{ 3, 10, 0 },
{ 0, 10, 0 },
{ 69, 10, -2 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 33926, 10, -4 },
{ 27023, 10, -4 },
{ 4713, 10, -3 },
{ 15, 10, -1 },
{ 393, 10, -2 },
{ 80966, 10, -4 },
{ 8324, 10, -3 },
{ 90143, 10, -4 },
{ 74066, 10, -4 },
{ 67866, 10, -4 },
{ 74066, 10, -4 },
{ 94435, 10, -4 },
{ 92166, 10, -4 },
{ 83697, 10, -4 },
{ 125966, 10, -4 },
{ 100966, 10, -4 },
{ 100966, 10, -4 },
{ 117166, 10, -4 },
{ 117166, 10, -4 },
{ 139435, 10, -4 },
{ 137166, 10, -4 },
{ 128697, 10, -4 },
{ 147166, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
15,
16,
23,
23,
26,
26,
27,
28,
29
},
aid2 {
1,
10,
2,
3,
4,
28,
29,
30,
31,
32,
30,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 465, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07A3C000000000000000000000000000000000000003060
00000000000000010000001E00100800000D7CE19806320882C00200880220D208000200002000
000888810800880B303280951084600027D001998807F8F8F78EC000000000000000C280029400
10A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R,4S,5S)-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amin
o]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-(4-isobutylphenyl)propanoic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydr
oxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R,4S,5S)-5-(1,3
-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(
2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydr
oxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R,4S,5S)-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(
hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R,4S,5S)-5-[(2-hydroxy-1-methylol-ethyl)amino]-1-m
ethylol-cyclohexane-1,2,3,4-tetrol;2-(4-isobutylphenyl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H18O2.C10H21NO7/c1-9(2)8-11-4-6-12(7-5-11)10(3
)13(14)15;12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h4-7,9-10H,8H2,1-3H3,
(H,14,15);5-9,11-18H,1-4H2/t;6-,7-,8+,9-,10-/m.0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QKCGQPADBZQCMK-IHJVAYMGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "473.26248182"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H39NO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "473.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1C(C(C(C(C1(CO)O)O)O)O)NC(C
O)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1[C@@H]([C@@H]([C@H]([C@@H]
([C@]1(CO)O)O)O)O)NC(CO)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 191, 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 "473.26248182"
}
},
count {
heavy-atom 33,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}