PC-Compounds ::= {
{
id {
id cid 71557701
},
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
},
element {
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
18,
19,
20,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32
},
aid2 {
15,
22,
27,
11,
15,
39,
9,
27,
41,
18,
20,
43,
19,
21,
44,
22,
53,
54,
10,
15,
33,
13,
34,
35,
12,
22,
36,
14,
37,
38,
16,
20,
17,
21,
18,
23,
19,
24,
25,
26,
40,
42,
28,
45,
29,
46,
30,
47,
31,
48,
32,
30,
49,
31,
50,
51,
52,
55,
56,
57
},
order {
double,
double,
double,
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,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 10,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 12,
bottom 22,
below 36,
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,
57
},
conformers {
{
x {
{ 74511, 10, -4 },
{ 77618, 10, -4 },
{ 8119, 10, -3 },
{ 58048, 10, -4 },
{ 68298, 10, -4 },
{ 48728, 10, -4 },
{ 30752, 10, -4 },
{ 74046, 10, -4 },
{ 61619, 10, -4 },
{ 51834, 10, -4 },
{ 61154, 10, -4 },
{ 54476, 10, -4 },
{ 48728, 10, -4 },
{ 44691, 10, -4 },
{ 64726, 10, -4 },
{ 39266, 10, -4 },
{ 3732, 10, -3 },
{ 39266, 10, -4 },
{ 2866, 10, -3 },
{ 54564, 10, -4 },
{ 4064, 10, -3 },
{ 70939, 10, -4 },
{ 30605, 10, -4 },
{ 3732, 10, -3 },
{ 30605, 10, -4 },
{ 2, 10, 0 },
{ 78083, 10, -4 },
{ 21945, 10, -4 },
{ 2866, 10, -3 },
{ 21945, 10, -4 },
{ 2, 10, 0 },
{ 84761, 10, -4 },
{ 67686, 10, -4 },
{ 51629, 10, -4 },
{ 45696, 10, -4 },
{ 55087, 10, -4 },
{ 59739, 10, -4 },
{ 52163, 10, -4 },
{ 51981, 10, -4 },
{ 60764, 10, -4 },
{ 66372, 10, -4 },
{ 4374, 10, -3 },
{ 50654, 10, -4 },
{ 26612, 10, -4 },
{ 30605, 10, -4 },
{ 4269, 10, -3 },
{ 30605, 10, -4 },
{ 14631, 10, -4 },
{ 16576, 10, -4 },
{ 2866, 10, -3 },
{ 16576, 10, -4 },
{ 14631, 10, -4 },
{ 80113, 10, -4 },
{ 69905, 10, -4 },
{ 80147, 10, -4 },
{ 88902, 10, -4 },
{ 89376, 10, -4 }
},
y {
{ 1592, 10, -4 },
{ 11098, 10, -4 },
{ -5851, 10, -4 },
{ 6973, 10, -4 },
{ -17418, 10, -4 },
{ -37637, 10, -4 },
{ 13812, 10, -4 },
{ 28046, 10, -4 },
{ -9975, 10, -4 },
{ -12037, 10, -4 },
{ 16478, 10, -4 },
{ 23922, 10, -4 },
{ -21542, 10, -4 },
{ 21859, 10, -4 },
{ -47, 10, -3 },
{ -2459, 10, -3 },
{ 2853, 10, -3 },
{ -3459, 10, -3 },
{ 2353, 10, -3 },
{ -2959, 10, -3 },
{ 12781, 10, -4 },
{ 18541, 10, -4 },
{ -1959, 10, -3 },
{ 3853, 10, -3 },
{ -3959, 10, -3 },
{ 2853, 10, -3 },
{ -15356, 10, -4 },
{ -2459, 10, -3 },
{ 4353, 10, -3 },
{ -3459, 10, -3 },
{ 3853, 10, -3 },
{ -22799, 10, -4 },
{ -8696, 10, -4 },
{ -5841, 10, -4 },
{ -11164, 10, -4 },
{ 152, 10, -2 },
{ 27198, 10, -4 },
{ 29674, 10, -4 },
{ 5695, 10, -4 },
{ -2959, 10, -3 },
{ -23311, 10, -4 },
{ 7412, 10, -4 },
{ -4353, 10, -3 },
{ 9197, 10, -4 },
{ -1339, 10, -3 },
{ 4163, 10, -3 },
{ -4579, 10, -3 },
{ 2543, 10, -3 },
{ -2149, 10, -3 },
{ 4973, 10, -3 },
{ -3769, 10, -3 },
{ 4163, 10, -3 },
{ 29324, 10, -4 },
{ 32661, 10, -4 },
{ -26939, 10, -4 },
{ -27413, 10, -4 },
{ -18658, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
11,
13,
13,
14,
14,
16,
16,
17,
17,
18,
19,
23,
24,
25,
26,
28,
29
},
aid2 {
18,
20,
19,
21,
5,
4,
16,
20,
17,
21,
18,
23,
19,
24,
25,
26,
28,
29,
30,
31,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 701, 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 3
},
{
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 5
},
{
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 8
},
{
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 '00000371E07BB000000000000000000000000000000162C000003060
0000000000005801FE00001E00100000000C28C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
040000000000000000'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 "(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino
]-3-(1H-indol-3-yl)propanamide"
},
{
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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]am
ino]-3-(1H-indol-3-yl)propanamide"
},
{
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 "(2S)-2-[[(2S)-2-acetamido-3-(1H-indol
-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide"
},
{
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 "(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino
]-3-(1H-indol-3-yl)propanamide"
},
{
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 "(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino
]-3-(1H-indol-3-yl)propanamide"
},
{
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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino
]-3-(1H-indol-3-yl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25N5O3/c1-14(30)28-22(11-16-13-27-20-9-5-3-7-
18(16)20)24(32)29-21(23(25)31)10-15-12-26-19-8-4-2-6-17(15)19/h2-9,12-13,21-22
,26-27H,10-11H2,1H3,(H2,25,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MLRQZUZRPYRJIG-VXKWHMMOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "431.19573968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=
O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=
CC=C43)C(=O)N"
},
{
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 { 133, 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 "431.19573968"
}
},
count {
heavy-atom 32,
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
}
}
}