PC-Compounds ::= {
{
id {
id cid 70526070
},
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
},
element {
cl,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
24
},
aid2 {
49,
12,
38,
20,
46,
22,
47,
25,
48,
7,
8,
32,
9,
11,
26,
10,
12,
27,
10,
28,
29,
30,
31,
13,
33,
34,
14,
35,
15,
36,
37,
16,
17,
18,
19,
20,
39,
21,
40,
23,
41,
24,
42,
22,
22,
43,
25,
44,
25,
45
},
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 12,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 8,
bottom 14,
below 35,
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
},
conformers {
{
x {
{ 100435, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 72459, 10, -4 },
{ 32395, 10, -4 },
{ 42177, 10, -4 },
{ 3135, 10, -3 },
{ 47177, 10, -4 },
{ 40486, 10, -4 },
{ 46244, 10, -4 },
{ 2269, 10, -3 },
{ 5619, 10, -3 },
{ 2269, 10, -3 },
{ 60257, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 54379, 10, -4 },
{ 70202, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 58446, 10, -4 },
{ 74269, 10, -4 },
{ 68392, 10, -4 },
{ 38275, 10, -4 },
{ 2615, 10, -3 },
{ 51326, 10, -4 },
{ 52193, 10, -4 },
{ 37386, 10, -4 },
{ 45502, 10, -4 },
{ 27788, 10, -4 },
{ 46677, 10, -4 },
{ 40228, 10, -4 },
{ 1732, 10, -3 },
{ 55757, 10, -4 },
{ 62205, 10, -4 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 48213, 10, -4 },
{ 73846, 10, -4 },
{ 3672, 10, -3 },
{ 54802, 10, -4 },
{ 80436, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 78625, 10, -4 },
{ 110435, 10, -4 }
},
y {
{ 51248, 10, -4 },
{ 481, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 106847, 10, -4 },
{ 58045, 10, -4 },
{ 60124, 10, -4 },
{ 481, 10, -2 },
{ 51464, 10, -4 },
{ 44033, 10, -4 },
{ 6926, 10, -3 },
{ 431, 10, -2 },
{ 70305, 10, -4 },
{ 331, 10, -2 },
{ 7944, 10, -3 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 87531, 10, -4 },
{ 80486, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 96666, 10, -4 },
{ 89621, 10, -4 },
{ 97711, 10, -4 },
{ 64943, 10, -4 },
{ 51477, 10, -4 },
{ 46857, 10, -4 },
{ 55108, 10, -4 },
{ 38663, 10, -4 },
{ 40388, 10, -4 },
{ 62194, 10, -4 },
{ 75445, 10, -4 },
{ 7076, 10, -3 },
{ 4, 10, 0 },
{ 6412, 10, -3 },
{ 68805, 10, -4 },
{ 45, 10, -1 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 86883, 10, -4 },
{ 7547, 10, -3 },
{ 15, 10, -1 },
{ 101682, 10, -4 },
{ 90269, 10, -4 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 107495, 10, -4 },
{ 51248, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
12,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
23,
24
},
aid2 {
11,
12,
2,
16,
17,
18,
19,
20,
21,
23,
24,
22,
22,
25,
25
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 386, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07A38000400000000000000000000000001600000003060
00000000000000014000001E00100800000C3CE19806300682C002008002204200000200002020
000888800E88880B362282911384700124D011999807D0F0F70E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[hydroxy-[(2S,5R)-5-[2-(4-hydroxyphenyl)ethyl]pyrrolidin
-2-yl]methyl]benzene-1,2-diol;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[hydroxy-[(2S,5R)-5-[2-(4-hydroxyphenyl)ethyl]-2-pyrroli
dinyl]methyl]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 "2021.05.07"
},
value sval "4-[hydroxy-[(2S,5R)-5-[2-(4-hydroxyphenyl)et
hyl]pyrrolidin-2-yl]methyl]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 "2021.05.07"
},
value sval "4-[hydroxy-[(2S,5R)-5-[2-(4-hydroxyphenyl)ethyl]pyrrolidin
-2-yl]methyl]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 "2021.05.07"
},
value sval "4-[[(2S,5R)-5-[2-(4-hydroxyphenyl)ethyl]pyrrolidin-2-yl]-o
xidanyl-methyl]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 "2021.05.07"
},
value sval "4-[hydroxy-[(2S,5R)-5-[2-(4-hydroxyphenyl)ethyl]pyrrolidin
-2-yl]methyl]pyrocatechol;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H23NO4.ClH/c21-15-7-2-12(3-8-15)1-5-14-6-9-16(
20-14)19(24)13-4-10-17(22)18(23)11-13;/h2-4,7-8,10-11,14,16,19-24H,1,5-6,9H2;1
H/t14-,16+,19?;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZGFARGXTKUPJSF-YTWRIQFNSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.1393859"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H24ClNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(NC1CCC2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@H](N[C@@H]1CCC2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)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 "2021.05.07"
},
value fval { 93, 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 "365.1393859"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}