PC-Compounds ::= {
{
id {
id cid 63951
},
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
},
element {
cl,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
28,
28,
28
},
aid2 {
53,
9,
42,
18,
49,
27,
28,
24,
8,
10,
35,
16,
24,
45,
11,
14,
29,
10,
12,
30,
31,
32,
15,
33,
34,
13,
17,
16,
19,
36,
37,
38,
21,
22,
18,
20,
39,
20,
23,
40,
41,
25,
43,
26,
44,
24,
46,
27,
47,
27,
48,
50,
51,
52
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 11,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 10,
bottom 12,
below 30,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 113606, 10, -4 },
{ 66822, 10, -4 },
{ 58162, 10, -4 },
{ 62, 10, -2 },
{ 93463, 10, -4 },
{ 49501, 10, -4 },
{ 75761, 10, -4 },
{ 40841, 10, -4 },
{ 58162, 10, -4 },
{ 49501, 10, -4 },
{ 40841, 10, -4 },
{ 58162, 10, -4 },
{ 66822, 10, -4 },
{ 32181, 10, -4 },
{ 32181, 10, -4 },
{ 66822, 10, -4 },
{ 49501, 10, -4 },
{ 58162, 10, -4 },
{ 75761, 10, -4 },
{ 49501, 10, -4 },
{ 32181, 10, -4 },
{ 23521, 10, -4 },
{ 84822, 10, -4 },
{ 84822, 10, -4 },
{ 23521, 10, -4 },
{ 1486, 10, -3 },
{ 1486, 10, -3 },
{ 62, 10, -2 },
{ 4621, 10, -3 },
{ 63531, 10, -4 },
{ 43396, 10, -4 },
{ 47381, 10, -4 },
{ 46947, 10, -4 },
{ 42962, 10, -4 },
{ 54871, 10, -4 },
{ 29081, 10, -4 },
{ 26811, 10, -4 },
{ 35281, 10, -4 },
{ 44132, 10, -4 },
{ 7569, 10, -3 },
{ 44132, 10, -4 },
{ 66822, 10, -4 },
{ 3755, 10, -3 },
{ 23521, 10, -4 },
{ 7569, 10, -3 },
{ 90179, 10, -4 },
{ 23521, 10, -4 },
{ 9491, 10, -4 },
{ 52792, 10, -4 },
{ 124, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 123606, 10, -4 }
},
y {
{ 52132, 10, -4 },
{ 481, 10, -2 },
{ 31, 10, -2 },
{ 931, 10, -2 },
{ 12858, 10, -4 },
{ 581, 10, -2 },
{ 12753, 10, -4 },
{ 631, 10, -2 },
{ 431, 10, -2 },
{ 481, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 781, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 33447, 10, -4 },
{ 181, 10, -2 },
{ 881, 10, -2 },
{ 731, 10, -2 },
{ 28308, 10, -4 },
{ 17892, 10, -4 },
{ 931, 10, -2 },
{ 781, 10, -2 },
{ 881, 10, -2 },
{ 1031, 10, -2 },
{ 662, 10, -2 },
{ 4, 10, 0 },
{ 49177, 10, -4 },
{ 42274, 10, -4 },
{ 72023, 10, -4 },
{ 78926, 10, -4 },
{ 612, 10, -2 },
{ 63469, 10, -4 },
{ 55, 10, -1 },
{ 52731, 10, -4 },
{ 312, 10, -2 },
{ 39646, 10, -4 },
{ 15, 10, -1 },
{ 543, 10, -2 },
{ 912, 10, -2 },
{ 669, 10, -2 },
{ 6554, 10, -4 },
{ 31429, 10, -4 },
{ 993, 10, -2 },
{ 75, 10, -1 },
{ 0, 10, 0 },
{ 1031, 10, -2 },
{ 1093, 10, -2 },
{ 1031, 10, -2 },
{ 52132, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
12,
12,
13,
13,
15,
15,
16,
17,
18,
19,
21,
22,
23,
25,
26
},
aid2 {
16,
24,
6,
2,
13,
17,
16,
19,
21,
22,
18,
20,
20,
23,
25,
26,
24,
27,
27
}
}
}
}
}
},
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 { 518, 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 5
},
{
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 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 '00000371E07B38000400000000000000000000000000000000003060
80000000000000814000001E00100800000C3CE1980632C682C006008802255250008208002120
000888800F4CC80E3622D6B19B84702864D411D8F987B0E0B40EA0000140001210004000028000
242000000000000000'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 "8-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1
-methyl-ethyl]amino]ethyl]-1H-quinolin-2-one;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 "8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)pr
opan-2-yl]amino]ethyl]-1H-quinolin-2-one;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 "8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-me
thoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;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 "8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)pr
opan-2-yl]amino]ethyl]-1H-quinolin-2-one;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 "5-[(1R)-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-o
xidanyl-ethyl]-8-oxidanyl-1H-quinolin-2-one;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 "8-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1
-methyl-ethyl]amino]ethyl]carbostyril;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/C21H24N2O4.ClH/c1-13(11-14-3-5-15(27-2)6-4-14)22-
12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;/h3-10,13,19,22,24-25H,11-12H2
,1-2H3,(H,23,26);1H/t13-,19+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SYCWERNQGSKYAG-QVRIGTRMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.1502850"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25ClN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CC1=CC=C(C=C1)OC)NCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O
)O.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 { 908, 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 "404.1502850"
}
},
count {
heavy-atom 28,
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
}
}
}