PC-Compounds ::= {
{
id {
id cid 6324634
},
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
},
element {
o,
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,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26
},
aid2 {
15,
48,
15,
20,
51,
20,
14,
42,
43,
7,
8,
27,
28,
9,
29,
30,
11,
15,
31,
10,
32,
33,
12,
13,
34,
14,
35,
36,
16,
18,
17,
19,
20,
37,
21,
38,
22,
39,
23,
40,
24,
41,
25,
44,
26,
45,
25,
46,
26,
47,
49,
50
},
order {
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 11,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 11,
bottom 20,
below 37,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 6538, 10, -3 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 77331, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 48059, 10, -4 },
{ 9136, 10, -3 },
{ 94651, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 63301, 10, -4 },
{ 94651, 10, -4 },
{ 7404, 10, -3 },
{ 77331, 10, -4 },
{ 108681, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 3595, 10, -3 },
{ 2095, 10, -3 },
{ 2095, 10, -3 },
{ 3595, 10, -3 },
{ 1095, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ 2595, 10, -3 },
{ -1905, 10, -3 },
{ -405, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ -2405, 10, -3 },
{ -905, 10, -3 },
{ -2405, 10, -3 },
{ 595, 10, -3 },
{ 2595, 10, -3 },
{ -3405, 10, -3 },
{ -405, 10, -3 },
{ -3405, 10, -3 },
{ 1095, 10, -3 },
{ -3905, 10, -3 },
{ 595, 10, -3 },
{ 12027, 10, -4 },
{ 5124, 10, -4 },
{ 4873, 10, -4 },
{ 11776, 10, -4 },
{ 2405, 10, -3 },
{ -2973, 10, -4 },
{ -9876, 10, -4 },
{ -285, 10, -3 },
{ 307, 10, -2 },
{ 307, 10, -2 },
{ 1785, 10, -3 },
{ -2095, 10, -3 },
{ -1525, 10, -3 },
{ -2095, 10, -3 },
{ 905, 10, -3 },
{ 785, 10, -3 },
{ 785, 10, -3 },
{ -3715, 10, -3 },
{ -715, 10, -3 },
{ -3715, 10, -3 },
{ 1715, 10, -3 },
{ 3905, 10, -3 },
{ -4525, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
12,
12,
13,
13,
14,
16,
17,
18,
19,
21,
22,
23,
24
},
aid2 {
11,
16,
18,
17,
19,
5,
21,
22,
23,
24,
25,
26,
25,
26
}
}
}
}
}
},
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 { 423, 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 3
},
{
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 10
},
{
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 '00000371E07A38000000000000000000000000000000000000003060
00000000000000014000001E00100800000D28C19804300880400200880220D208000200002000
000888818000880A2032809110806000249000088807BCEEE08E80000000000000000000000000
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 "(2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentanedioic 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 "(2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentanedioic 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 "(2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentane
dioic 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 "(2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentanedioic 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 "(2S,4S)-2-azanyl-4-(4,4-diphenylbutyl)pentanedioic 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 "(2S,4S)-2-amino-4-(4,4-diphenylbutyl)glutaric 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/C21H25NO4/c22-19(21(25)26)14-17(20(23)24)12-7-13-
18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14,22H2,(H,23,24)(H
,25,26)/t17-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DWLOVDOPFJPWNE-HKUYNNGSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 14, 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 "355.17835828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(CCCC(CC(C(=O)O)N)C(=O)O)C2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(CCC[C@@H](C[C@@H](C(=O)O)N)C(=O)O)C2=CC=CC=
C2"
},
{
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 { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.17835828"
}
},
count {
heavy-atom 26,
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
}
}
}