PC-Compounds ::= {
{
id {
id cid 71372734
},
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,
63,
64,
65,
66,
67
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
13,
14,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35
},
aid2 {
11,
15,
7,
15,
39,
12,
13,
42,
11,
17,
43,
14,
21,
47,
8,
11,
36,
9,
37,
38,
10,
13,
12,
16,
18,
40,
15,
19,
41,
22,
44,
20,
45,
46,
23,
48,
49,
50,
51,
24,
52,
53,
25,
54,
55,
23,
56,
57,
26,
27,
28,
29,
30,
58,
31,
59,
32,
60,
33,
61,
34,
62,
34,
63,
35,
64,
35,
65,
66,
67
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 11,
bottom 8,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 19,
bottom 15,
below 41,
parity counterclockwise,
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,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 76138, 10, -4 },
{ 52531, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 66353, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 59209, 10, -4 },
{ 56103, 10, -4 },
{ 2866, 10, -3 },
{ 82816, 10, -4 },
{ 2866, 10, -3 },
{ 68994, 10, -4 },
{ 92601, 10, -4 },
{ 55637, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 9928, 10, -3 },
{ 48959, 10, -4 },
{ 96173, 10, -4 },
{ 109065, 10, -4 },
{ 52066, 10, -4 },
{ 39174, 10, -4 },
{ 102852, 10, -4 },
{ 115743, 10, -4 },
{ 45387, 10, -4 },
{ 32496, 10, -4 },
{ 112637, 10, -4 },
{ 35602, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 68848, 10, -4 },
{ 58819, 10, -4 },
{ 61135, 10, -4 },
{ 48709, 10, -4 },
{ 78064, 10, -4 },
{ 2866, 10, -3 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 46464, 10, -4 },
{ 2866, 10, -3 },
{ 70273, 10, -4 },
{ 75061, 10, -4 },
{ 67716, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 61107, 10, -4 },
{ 59463, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 90106, 10, -4 },
{ 110991, 10, -4 },
{ 58132, 10, -4 },
{ 37248, 10, -4 },
{ 100926, 10, -4 },
{ 12181, 10, -3 },
{ 47313, 10, -4 },
{ 26429, 10, -4 },
{ 116777, 10, -4 },
{ 31461, 10, -4 }
},
y {
{ -33268, 10, -4 },
{ -1434, 10, -4 },
{ -6815, 10, -4 },
{ -43982, 10, -4 },
{ -21701, 10, -4 },
{ 17576, 10, -4 },
{ -1632, 10, -3 },
{ -18382, 10, -4 },
{ -27887, 10, -4 },
{ -30935, 10, -4 },
{ -23763, 10, -4 },
{ -40935, 10, -4 },
{ -35935, 10, -4 },
{ 10133, 10, -4 },
{ 628, 10, -4 },
{ -25935, 10, -4 },
{ -29144, 10, -4 },
{ -45935, 10, -4 },
{ 12196, 10, -4 },
{ -27082, 10, -4 },
{ 27082, 10, -4 },
{ -30935, 10, -4 },
{ -40935, 10, -4 },
{ -34525, 10, -4 },
{ 34525, 10, -4 },
{ -4403, 10, -3 },
{ -32462, 10, -4 },
{ 4403, 10, -3 },
{ 32462, 10, -4 },
{ -51473, 10, -4 },
{ -39906, 10, -4 },
{ 51473, 10, -4 },
{ 39906, 10, -4 },
{ -49411, 10, -4 },
{ 49411, 10, -4 },
{ -11705, 10, -4 },
{ -12186, 10, -4 },
{ -17509, 10, -4 },
{ -5536, 10, -4 },
{ -35935, 10, -4 },
{ 16027, 10, -4 },
{ -49875, 10, -4 },
{ -15808, 10, -4 },
{ -19735, 10, -4 },
{ -3242, 10, -3 },
{ -34896, 10, -4 },
{ 16298, 10, -4 },
{ -52135, 10, -4 },
{ 6129, 10, -4 },
{ 13474, 10, -4 },
{ 18262, 10, -4 },
{ -23805, 10, -4 },
{ -21329, 10, -4 },
{ 24162, 10, -4 },
{ 31961, 10, -4 },
{ -27835, 10, -4 },
{ -44035, 10, -4 },
{ -45308, 10, -4 },
{ -26569, 10, -4 },
{ 45308, 10, -4 },
{ 26569, 10, -4 },
{ -57366, 10, -4 },
{ -38627, 10, -4 },
{ 57366, 10, -4 },
{ 38627, 10, -4 },
{ -54025, 10, -4 },
{ 54025, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
9,
9,
10,
10,
12,
14,
16,
18,
22,
24,
24,
25,
25,
26,
27,
28,
29,
30,
31,
32,
33
},
aid2 {
12,
13,
3,
10,
13,
12,
16,
18,
6,
22,
23,
23,
26,
27,
28,
29,
30,
31,
32,
33,
34,
34,
35,
35
}
}
}
}
}
},
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 { 659, 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 4
},
{
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 11
},
{
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 '00000371F07BB0000000000000000000000000000001600000003060
C000000000005801F400001E00100000000C28C19E043EC0F2C99000A803357754008280203102
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 "(2R)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-3-(1H-indol-
3-yl)-N-(2-phenylethyl)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 "(2R)-3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-2-[(phenylmethyl)ami
no]propyl]amino]-N-(2-phenylethyl)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 "(2R)-2-[[(2S)-2-(benzylamino)propanoyl]amino
]-3-(1H-indol-3-yl)-N-(2-phenylethyl)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 "(2R)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-3-(1H-indol-
3-yl)-N-(2-phenylethyl)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 "(2R)-3-(1H-indol-3-yl)-N-(2-phenylethyl)-2-[[(2S)-2-[(phen
ylmethyl)amino]propanoyl]amino]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 "(2R)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-3-(1H-indol-
3-yl)-N-phenethyl-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/C29H32N4O2/c1-21(31-19-23-12-6-3-7-13-23)28(34)33
-27(18-24-20-32-26-15-9-8-14-25(24)26)29(35)30-17-16-22-10-4-2-5-11-22/h2-15,2
0-21,27,31-32H,16-19H2,1H3,(H,30,35)(H,33,34)/t21-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DBFWHAOBJXLIKL-KDYSTLNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "468.25252628"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H32N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.6"
},
{
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)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NCC4=CC=
CC=C4"
},
{
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)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3
)NCC4=CC=CC=C4"
},
{
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 { 86, 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 "468.25252628"
}
},
count {
heavy-atom 35,
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
}
}
}