PC-Compounds ::= {
{
id {
id cid 11717074
},
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
},
element {
o,
o,
o,
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,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
25,
25,
25
},
aid2 {
18,
25,
24,
50,
24,
10,
19,
20,
6,
7,
10,
26,
8,
12,
27,
9,
28,
29,
11,
13,
11,
30,
31,
32,
33,
14,
15,
16,
17,
34,
18,
35,
21,
36,
22,
37,
18,
38,
24,
39,
40,
41,
42,
43,
23,
44,
23,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 12,
below 27,
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
},
conformers {
{
x {
{ 112632, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 94931, 10, -4 },
{ 94931, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 121312, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 94859, 10, -4 },
{ 94859, 10, -4 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 109349, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 77331, 10, -4 },
{ 118232, 10, -4 },
{ 126693, 10, -4 },
{ 124391, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 25068, 10, -4 },
{ 4827, 10, -4 },
{ 19827, 10, -4 },
{ 9827, 10, -4 },
{ 9827, 10, -4 },
{ 4827, 10, -4 },
{ 19827, 10, -4 },
{ 9827, 10, -4 },
{ 24827, 10, -4 },
{ 4827, 10, -4 },
{ 19827, 10, -4 },
{ -5173, 10, -4 },
{ 448, 10, -3 },
{ 25173, 10, -4 },
{ -10173, 10, -4 },
{ -10173, 10, -4 },
{ 9619, 10, -4 },
{ 20035, 10, -4 },
{ 4827, 10, -4 },
{ 19827, 10, -4 },
{ -20173, 10, -4 },
{ -20173, 10, -4 },
{ -25173, 10, -4 },
{ 9827, 10, -4 },
{ 20102, 10, -4 },
{ 12927, 10, -4 },
{ 1727, 10, -4 },
{ 25653, 10, -4 },
{ 1875, 10, -3 },
{ 29576, 10, -4 },
{ 29576, 10, -4 },
{ 77, 10, -4 },
{ 77, 10, -4 },
{ -172, 10, -3 },
{ 31373, 10, -4 },
{ -7073, 10, -4 },
{ -7073, 10, -4 },
{ 6498, 10, -4 },
{ 77, 10, -4 },
{ 77, 10, -4 },
{ 19827, 10, -4 },
{ 26027, 10, -4 },
{ 19827, 10, -4 },
{ -23273, 10, -4 },
{ -23273, 10, -4 },
{ -31373, 10, -4 },
{ 1472, 10, -3 },
{ 17022, 10, -4 },
{ 25483, 10, -4 },
{ 7927, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
8,
8,
11,
12,
12,
13,
14,
15,
16,
17,
21,
22
},
aid2 {
10,
12,
11,
13,
14,
15,
16,
17,
18,
21,
22,
18,
23,
23
}
}
}
}
}
},
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 { 435, 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 1
},
{
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 6
},
{
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 '00000371E07A30000000000000000000000000000000000000003060
C0000000000000C14000001E00000800000D04C19806320E83000600880220D208000208002020
000888008E08880E262284B13A84302024C01198A80790C0F00EA000010000100000C000060000
200000000000000000'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 "2-[[(1R,2S)-6-methoxy-1-phenyl-tetralin-2-yl]methyl-methyl
-amino]acetic acid"
},
{
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 "2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthale
n-2-yl]methyl-methylamino]acetic acid"
},
{
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 "2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetra
hydronaphthalen-2-yl]methyl-methylamino]acetic acid"
},
{
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 "2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthale
n-2-yl]methyl-methylamino]acetic acid"
},
{
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 "2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthale
n-2-yl]methyl-methyl-amino]ethanoic acid"
},
{
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 "2-[[(1R,2S)-6-methoxy-1-phenyl-tetralin-2-yl]methyl-methyl
-amino]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25
-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23
,24)/t17-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UEBBYLJZCHTLEG-UTKZUKDTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.18344366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CC1CCC2=C(C1C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C[C@H]1CCC2=C([C@H]1C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O"
},
{
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 { 498, 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 "339.18344366"
}
},
count {
heavy-atom 25,
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
}
}
}