PC-Compounds ::= {
{
id {
id cid 44329221
},
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
},
element {
o,
o,
o,
n,
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
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16
},
aid2 {
6,
34,
15,
38,
17,
39,
5,
7,
19,
20,
6,
8,
18,
9,
21,
10,
11,
22,
12,
23,
24,
13,
14,
25,
26,
27,
28,
29,
30,
31,
32,
33,
15,
35,
16,
36,
17,
17,
37
},
order {
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,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 8,
bottom 6,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 9,
below 21,
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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 5755, 10, -3 },
{ 4515, 10, -3 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 6311, 10, -3 },
{ 6538, 10, -3 },
{ 5691, 10, -3 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 71771, 10, -4 },
{ 7404, 10, -3 },
{ 65571, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 5672, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 }
},
y {
{ 1155, 10, -3 },
{ -2345, 10, -3 },
{ -3345, 10, -3 },
{ 2155, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ 3155, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ 3655, 10, -3 },
{ 3655, 10, -3 },
{ 1155, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ -2345, 10, -3 },
{ 1465, 10, -3 },
{ 2155, 10, -3 },
{ 2155, 10, -3 },
{ 1275, 10, -3 },
{ 2845, 10, -3 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 31181, 10, -4 },
{ 3965, 10, -3 },
{ 41919, 10, -4 },
{ 41919, 10, -4 },
{ 3965, 10, -3 },
{ 31181, 10, -4 },
{ 6181, 10, -4 },
{ 1465, 10, -3 },
{ 16919, 10, -4 },
{ 845, 10, -3 },
{ -535, 10, -3 },
{ -535, 10, -3 },
{ -2155, 10, -3 },
{ -2035, 10, -3 },
{ -3655, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
9,
9,
13,
14,
15,
16
},
aid2 {
4,
1,
13,
14,
15,
16,
17,
17
}
}
}
}
}
},
charge 1,
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 { 223, 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 3
},
{
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 4
},
{
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 5
},
{
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 '00000371E07230000000000000000000000000000000000000003000
00000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020
000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000
008000000000000000'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)-1-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-
isopropyl-ammonium"
},
{
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 "[(1R,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxybutan-2-yl]-prop
an-2-ylammonium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxybu
tan-2-yl]-propan-2-ylazanium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxybutan-2-yl]-prop
an-2-ylazanium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2S)-1-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-butan-2-yl
]-propan-2-yl-azanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S)-1-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-
isopropyl-ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(1
6)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1/t10-,13+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HUYWAWARQUIQLE-GXFFZTMASA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 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 "240.15996856"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H22NO3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "240.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)[NH2+]C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)[NH2+]C(C)C"
},
{
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 { 773, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "240.15996856"
}
},
count {
heavy-atom 17,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}