PC-Compounds ::= {
{
id {
id cid 71465
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17
},
aid2 {
40,
7,
36,
16,
38,
18,
39,
6,
9,
23,
7,
8,
19,
10,
20,
11,
21,
22,
12,
13,
24,
14,
15,
25,
26,
27,
28,
29,
30,
31,
32,
33,
16,
34,
17,
35,
18,
18,
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 6,
above 5,
top 7,
bottom 8,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 10,
bottom 6,
below 20,
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
},
conformers {
{
x {
{ 7404, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 25981, 10, -4 },
{ 4001, 10, -3 },
{ 51771, 10, -4 },
{ 5404, 10, -3 },
{ 45571, 10, -4 },
{ 4621, 10, -3 },
{ 4001, 10, -3 },
{ 3381, 10, -3 },
{ 45571, 10, -4 },
{ 5404, 10, -3 },
{ 51771, 10, -4 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 1403, 10, -3 },
{ 3672, 10, -3 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 8404, 10, -3 }
},
y {
{ 3715, 10, -3 },
{ 481, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ 631, 10, -2 },
{ 331, 10, -2 },
{ 481, 10, -2 },
{ 731, 10, -2 },
{ 581, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 512, 10, -2 },
{ 4, 10, 0 },
{ 3835, 10, -3 },
{ 3835, 10, -3 },
{ 612, 10, -2 },
{ 569, 10, -2 },
{ 42731, 10, -4 },
{ 512, 10, -2 },
{ 53469, 10, -4 },
{ 731, 10, -2 },
{ 793, 10, -2 },
{ 731, 10, -2 },
{ 52731, 10, -4 },
{ 55, 10, -1 },
{ 63469, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 543, 10, -2 },
{ 15, 10, -1 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 3715, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
10,
10,
14,
15,
16,
17
},
aid2 {
5,
2,
14,
15,
16,
17,
18,
18
}
}
}
}
}
},
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 { 223, 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 4
},
{
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 5
},
{
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 5
},
{
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 '00000371E07230000400000000000000000000000000000000003000
00000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020
000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000
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 "4-[(1S,2R)-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-d
iol;hydrochloride"
},
{
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 "4-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2
-diol;hydrochloride"
},
{
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 "4-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)but
yl]benzene-1,2-diol;hydrochloride"
},
{
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 "4-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2
-diol;hydrochloride"
},
{
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 "4-[(1S,2R)-1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,
2-diol;hydrochloride"
},
{
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 "4-[(1S,2R)-1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;
hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H21NO3.ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)
12(16)7-9;/h5-8,10,13-17H,4H2,1-3H3;1H/t10-,13+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MUFDLGGSOCHQOC-HTKOBJQYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "275.1288213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H22ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "275.77"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]([C@H](C1=CC(=C(C=C1)O)O)O)NC(C)C.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 { 727, 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 "275.1288213"
}
},
count {
heavy-atom 18,
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 2,
tautomers -1
}
}
}