PC-Compounds ::= {
{
id {
id cid 56841435
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
element {
cl,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28
},
aid2 {
62,
10,
57,
25,
61,
25,
8,
24,
48,
7,
12,
13,
29,
9,
30,
31,
10,
18,
32,
16,
17,
15,
33,
14,
19,
20,
34,
35,
36,
37,
38,
39,
21,
25,
40,
22,
23,
19,
41,
20,
42,
43,
44,
45,
46,
47,
49,
50,
51,
26,
52,
27,
53,
54,
55,
56,
28,
58,
28,
59,
60
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 18,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 15,
bottom 8,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 21,
bottom 25,
below 40,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 71725, 10, -4 },
{ 5369, 10, -4 },
{ 8807, 10, -3 },
{ 9673, 10, -3 },
{ 2269, 10, -3 },
{ 70749, 10, -4 },
{ 79409, 10, -4 },
{ 2269, 10, -3 },
{ 79409, 10, -4 },
{ 1403, 10, -3 },
{ 79409, 10, -4 },
{ 70749, 10, -4 },
{ 62089, 10, -4 },
{ 79409, 10, -4 },
{ 1403, 10, -3 },
{ 70749, 10, -4 },
{ 8807, 10, -3 },
{ 3135, 10, -3 },
{ 70749, 10, -4 },
{ 8807, 10, -3 },
{ 70749, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 8807, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 76118, 10, -4 },
{ 8153, 10, -3 },
{ 85515, 10, -4 },
{ 28059, 10, -4 },
{ 1403, 10, -3 },
{ 64549, 10, -4 },
{ 70749, 10, -4 },
{ 76949, 10, -4 },
{ 65189, 10, -4 },
{ 5672, 10, -3 },
{ 58989, 10, -4 },
{ 7404, 10, -3 },
{ 6538, 10, -3 },
{ 93439, 10, -4 },
{ 2825, 10, -3 },
{ 3672, 10, -3 },
{ 3445, 10, -3 },
{ 6538, 10, -3 },
{ 93439, 10, -4 },
{ 1732, 10, -3 },
{ 73849, 10, -4 },
{ 6538, 10, -3 },
{ 67649, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 3445, 10, -3 },
{ 3672, 10, -3 },
{ 2825, 10, -3 },
{ 5369, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 93439, 10, -4 },
{ 81725, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 62565, 10, -4 },
{ 1012, 10, -2 },
{ 862, 10, -2 },
{ 72565, 10, -4 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 62565, 10, -4 },
{ 562, 10, -2 },
{ 57565, 10, -4 },
{ 762, 10, -2 },
{ 312, 10, -2 },
{ 462, 10, -2 },
{ 862, 10, -2 },
{ 47565, 10, -4 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 57565, 10, -4 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 912, 10, -2 },
{ 42565, 10, -4 },
{ 42565, 10, -4 },
{ 77565, 10, -4 },
{ 912, 10, -2 },
{ 32565, 10, -4 },
{ 32565, 10, -4 },
{ 27565, 10, -4 },
{ 381, 10, -2 },
{ 40374, 10, -4 },
{ 47277, 10, -4 },
{ 65665, 10, -4 },
{ 63765, 10, -4 },
{ 312, 10, -2 },
{ 25, 10, -1 },
{ 312, 10, -2 },
{ 51569, 10, -4 },
{ 493, 10, -2 },
{ 40831, 10, -4 },
{ 831, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 52196, 10, -4 },
{ 54465, 10, -4 },
{ 62935, 10, -4 },
{ 743, 10, -2 },
{ 743, 10, -2 },
{ 75665, 10, -4 },
{ 96569, 10, -4 },
{ 943, 10, -2 },
{ 85831, 10, -4 },
{ 45665, 10, -4 },
{ 45665, 10, -4 },
{ 72196, 10, -4 },
{ 80665, 10, -4 },
{ 82935, 10, -4 },
{ 68765, 10, -4 },
{ 29465, 10, -4 },
{ 29465, 10, -4 },
{ 21365, 10, -4 },
{ 1043, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
9,
10,
11,
11,
14,
15,
15,
16,
17,
22,
23,
26,
27
},
aid2 {
5,
16,
17,
2,
19,
20,
21,
22,
23,
19,
20,
26,
27,
28,
28
}
}
}
}
}
},
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 { 324, 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 4
},
{
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 '00000371F07A30000400000000000000000000000000000000003060
00000000000000014000001E00100800000D3CE19806320882C00200880220D208000200002000
000888810808880A363280951184700024D00118980798C8E08EC0000000000000008000000000
000000000000000000'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-(4-isobutylphenyl)propanoic
acid;(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;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 "(1S,2S)-2-(methylamino)-1-phenyl-1-propanol;2-[4-(2-methyl
propyl)phenyl]propanoic acid;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 "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;
2-[4-(2-methylpropyl)phenyl]propanoic acid;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 "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[4-(2-methyl
propyl)phenyl]propanoic acid;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 "(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;2-[4-(2-methy
lpropyl)phenyl]propanoic acid;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 "2-(4-isobutylphenyl)propionic
acid;(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;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/C13H18O2.C10H15NO.ClH/c1-9(2)8-11-4-6-12(7-5-11)1
0(3)13(14)15;1-8(11-2)10(12)9-6-4-3-5-7-9;/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-8,
10-12H,1-2H3;1H/t;8-,10+;/m.0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XBEDPLQCADTMPC-MNIONDOCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.2227216"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H34ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "408.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C(C1=CC=CC=C1)O)NC.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]([C@H](C1=CC=CC=C1)O)NC.CC(C)CC1=CC=C(C=C1)C(C)C(=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 { 696, 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 "407.2227216"
}
},
count {
heavy-atom 28,
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 3,
tautomers -1
}
}
}