PC-Compounds ::= {
{
id {
id cid 68550025
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15
},
aid2 {
7,
32,
14,
34,
16,
35,
5,
6,
17,
8,
9,
10,
7,
18,
19,
11,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
12,
13,
14,
30,
15,
31,
16,
16,
33
},
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,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 11,
below 20,
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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 5501, 10, -3 },
{ 6501, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 45981, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 4269, 10, -3 },
{ 71771, 10, -4 },
{ 7404, 10, -3 },
{ 65571, 10, -4 },
{ 6038, 10, -3 },
{ 5191, 10, -3 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 6811, 10, -3 },
{ 7038, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 }
},
y {
{ 1222, 10, -3 },
{ -2278, 10, -3 },
{ -3278, 10, -3 },
{ 2222, 10, -3 },
{ 2722, 10, -3 },
{ 1222, 10, -3 },
{ 722, 10, -3 },
{ 3222, 10, -3 },
{ 3588, 10, -3 },
{ 1856, 10, -3 },
{ -278, 10, -3 },
{ -778, 10, -3 },
{ -778, 10, -3 },
{ -1778, 10, -3 },
{ -1778, 10, -3 },
{ -2278, 10, -3 },
{ 2532, 10, -3 },
{ 6394, 10, -4 },
{ 13296, 10, -4 },
{ 1342, 10, -3 },
{ 2685, 10, -3 },
{ 3532, 10, -3 },
{ 37589, 10, -4 },
{ 3898, 10, -3 },
{ 4125, 10, -3 },
{ 3278, 10, -3 },
{ 1546, 10, -3 },
{ 1319, 10, -3 },
{ 2166, 10, -3 },
{ -468, 10, -3 },
{ -468, 10, -3 },
{ 1842, 10, -3 },
{ -2088, 10, -3 },
{ -1968, 10, -3 },
{ -3588, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
11,
12,
13,
14,
15
},
aid2 {
1,
12,
13,
14,
15,
16,
16
}
}
}
}
}
},
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 { 215, 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 4
},
{
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 4
},
{
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
00000000000000010000001E00100800000C9CE19806320682C002008002204200000200002020
000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000
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 "4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]benzene-1,2-di
ol"
},
{
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 "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]b
enzene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R)-2-(tert-butylamino)-1-oxidanyl-ethyl]benzene-1,2-d
iol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]pyrocatechol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6
-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PHSMOUBHYUFTDM-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -4, 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 "225.13649347"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H19NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "225.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)O)O"
},
{
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 { 727, 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 "225.13649347"
}
},
count {
heavy-atom 16,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}