PC-Compounds ::= {
{
id {
id cid 16746558
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
c,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
22,
22,
22,
23,
24,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
14,
25,
26,
21,
25,
9,
11,
14,
17,
23,
43,
20,
23,
21,
22,
46,
10,
33,
34,
12,
35,
36,
13,
37,
38,
13,
15,
16,
17,
18,
39,
19,
40,
20,
19,
41,
42,
21,
24,
25,
44,
45,
47,
48,
49,
27,
50,
51,
28,
29,
30,
52,
31,
53,
32,
54,
32,
55,
56
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 8,
top 24,
bottom 25,
below 44,
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,
54,
55,
56
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 107035, 10, -4 },
{ 76424, 10, -4 },
{ 112387, 10, -4 },
{ 55321, 10, -4 },
{ 73686, 10, -4 },
{ 88468, 10, -4 },
{ 93366, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81777, 10, -4 },
{ 83856, 10, -4 },
{ 95445, 10, -4 },
{ 83468, 10, -4 },
{ 88014, 10, -4 },
{ 104956, 10, -4 },
{ 116546, 10, -4 },
{ 118625, 10, -4 },
{ 111193, 10, -4 },
{ 128135, 10, -4 },
{ 113272, 10, -4 },
{ 130214, 10, -4 },
{ 122783, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 69079, 10, -4 },
{ 89549, 10, -4 },
{ 8599, 10, -3 },
{ 97974, 10, -4 },
{ 83865, 10, -4 },
{ 83406, 10, -4 },
{ 92162, 10, -4 },
{ 122742, 10, -4 },
{ 117408, 10, -4 },
{ 105297, 10, -4 },
{ 132743, 10, -4 },
{ 108665, 10, -4 },
{ 136111, 10, -4 },
{ 124072, 10, -4 }
},
y {
{ 1334, 10, -3 },
{ -11252, 10, -4 },
{ 78, 10, -2 },
{ 5221, 10, -4 },
{ 2834, 10, -3 },
{ 38285, 10, -4 },
{ 31704, 10, -4 },
{ 11401, 10, -4 },
{ 3834, 10, -3 },
{ 4334, 10, -3 },
{ 2334, 10, -3 },
{ 3834, 10, -3 },
{ 2834, 10, -3 },
{ 2334, 10, -3 },
{ 43687, 10, -4 },
{ 22993, 10, -4 },
{ 2834, 10, -3 },
{ 38548, 10, -4 },
{ 28132, 10, -4 },
{ 24273, 10, -4 },
{ 14491, 10, -4 },
{ 162, 10, -3 },
{ 40364, 10, -4 },
{ -5072, 10, -4 },
{ -1471, 10, -4 },
{ -14342, 10, -4 },
{ -24124, 10, -4 },
{ -30815, 10, -4 },
{ -27214, 10, -4 },
{ -40597, 10, -4 },
{ -36995, 10, -4 },
{ -43687, 10, -4 },
{ 37263, 10, -4 },
{ 44166, 10, -4 },
{ 4809, 10, -3 },
{ 4809, 10, -3 },
{ 18591, 10, -4 },
{ 18591, 10, -4 },
{ 49886, 10, -4 },
{ 16794, 10, -4 },
{ 41669, 10, -4 },
{ 25011, 10, -4 },
{ 42434, 10, -4 },
{ 3535, 10, -4 },
{ 46028, 10, -4 },
{ 1555, 10, -3 },
{ -464, 10, -4 },
{ -922, 10, -3 },
{ -9679, 10, -4 },
{ -14126, 10, -4 },
{ -8203, 10, -4 },
{ -28899, 10, -4 },
{ -23065, 10, -4 },
{ -44745, 10, -4 },
{ -38911, 10, -4 },
{ -49751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
12,
12,
13,
15,
16,
17,
18,
22,
27,
27,
28,
29,
30,
31
},
aid2 {
17,
23,
20,
23,
13,
15,
16,
18,
19,
20,
19,
8,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 681, 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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB8000000000000000000000000000001600000003C60
80000000000000B1D000001E00100000000C28E19E06379897C99400A80325F37C0082802DB710
A009D981A85CC88A6E3AC0F9399731886CD603D8A96795C0A00E80000000001000000000000000
200000000000000000'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 "benzyl
(2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]a
mino]propanoate"
},
{
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 "(2S)-2-[[[5-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-1
H-imidazol-4-yl]-oxomethyl]amino]propanoic acid (phenylmethyl) ester"
},
{
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 "benzyl
(2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-i
midazole-4-carbonyl]amino]propanoate"
},
{
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 "benzyl
(2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]a
mino]propanoate"
},
{
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 "(phenylmethyl)
(2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbony
lamino]propanoate"
},
{
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 "(2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imi
dazole-4-carbonyl]amino]propionic acid benzyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H24N4O4/c1-16(24(31)32-14-17-7-3-2-4-8-17)27-2
2(29)20-21(26-15-25-20)23(30)28-12-11-18-9-5-6-10-19(18)13-28/h2-10,15-16H,11-
14H2,1H3,(H,25,26)(H,27,29)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MMCQUALYZOZDBO-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.17975526"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCC4=CC=CC=C
4C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCC4=CC
=CC=C4C3"
},
{
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 { 104, 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 "432.17975526"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}