PC-Compounds ::= {
{
id {
id cid 71551888
},
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,
68,
69,
70,
71,
72,
73,
74,
75
},
element {
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,
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,
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,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
15,
16,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
14,
21,
12,
14,
44,
13,
15,
49,
19,
21,
57,
9,
58,
59,
33,
74,
75,
9,
10,
39,
40,
14,
41,
11,
15,
13,
24,
20,
21,
42,
26,
43,
18,
22,
45,
46,
19,
23,
47,
48,
25,
50,
51,
52,
53,
34,
35,
27,
28,
29,
30,
31,
54,
33,
55,
56,
32,
60,
29,
61,
30,
62,
63,
64,
32,
65,
66,
67,
68,
36,
69,
37,
70,
38,
71,
38,
72,
73
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 8,
bottom 14,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 21,
bottom 20,
below 42,
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,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 59209, 10, -4 },
{ 72566, 10, -4 },
{ 46783, 10, -4 },
{ 72101, 10, -4 },
{ 66353, 10, -4 },
{ 34672, 10, -4 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 75673, 10, -4 },
{ 3732, 10, -3 },
{ 62781, 10, -4 },
{ 52619, 10, -4 },
{ 41815, 10, -4 },
{ 68529, 10, -4 },
{ 44922, 10, -4 },
{ 65422, 10, -4 },
{ 85458, 10, -4 },
{ 68994, 10, -4 },
{ 48494, 10, -4 },
{ 61851, 10, -4 },
{ 2866, 10, -3 },
{ 38244, 10, -4 },
{ 2866, 10, -3 },
{ 58279, 10, -4 },
{ 45387, 10, -4 },
{ 64957, 10, -4 },
{ 52066, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4135, 10, -3 },
{ 92136, 10, -4 },
{ 88564, 10, -4 },
{ 101921, 10, -4 },
{ 98349, 10, -4 },
{ 105028, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 57748, 10, -4 },
{ 69606, 10, -4 },
{ 58819, 10, -4 },
{ 76707, 10, -4 },
{ 36346, 10, -4 },
{ 3799, 10, -3 },
{ 73998, 10, -4 },
{ 72355, 10, -4 },
{ 48709, 10, -4 },
{ 50391, 10, -4 },
{ 48748, 10, -4 },
{ 59953, 10, -4 },
{ 61597, 10, -4 },
{ 2866, 10, -3 },
{ 32774, 10, -4 },
{ 34418, 10, -4 },
{ 78168, 10, -4 },
{ 7242, 10, -3 },
{ 64427, 10, -4 },
{ 2866, 10, -3 },
{ 60205, 10, -4 },
{ 3932, 10, -3 },
{ 71024, 10, -4 },
{ 5014, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 46819, 10, -4 },
{ 45176, 10, -4 },
{ 9021, 10, -3 },
{ 84424, 10, -4 },
{ 106062, 10, -4 },
{ 100276, 10, -4 },
{ 111095, 10, -4 },
{ 36598, 10, -4 },
{ 28605, 10, -4 }
},
y {
{ -2854, 10, -3 },
{ -19034, 10, -4 },
{ -3392, 10, -3 },
{ -7315, 10, -3 },
{ -7467, 10, -4 },
{ -52931, 10, -4 },
{ 7315, 10, -3 },
{ -4755, 10, -3 },
{ -45488, 10, -4 },
{ -57055, 10, -4 },
{ -60102, 10, -4 },
{ -24415, 10, -4 },
{ -70102, 10, -4 },
{ -35982, 10, -4 },
{ -65102, 10, -4 },
{ 39253, 10, -4 },
{ 9481, 10, -4 },
{ 48758, 10, -4 },
{ -24, 10, -4 },
{ -22353, 10, -4 },
{ -16972, 10, -4 },
{ 3181, 10, -3 },
{ 16924, 10, -4 },
{ -55102, 10, -4 },
{ 56202, 10, -4 },
{ -75102, 10, -4 },
{ 33872, 10, -4 },
{ 22305, 10, -4 },
{ 2643, 10, -3 },
{ 14862, 10, -4 },
{ -60102, 10, -4 },
{ -70102, 10, -4 },
{ 65707, 10, -4 },
{ -29796, 10, -4 },
{ -12848, 10, -4 },
{ -27734, 10, -4 },
{ -10786, 10, -4 },
{ -18229, 10, -4 },
{ -41353, 10, -4 },
{ -46676, 10, -4 },
{ -51381, 10, -4 },
{ -25694, 10, -4 },
{ -65102, 10, -4 },
{ -38535, 10, -4 },
{ 42174, 10, -4 },
{ 34374, 10, -4 },
{ 6561, 10, -4 },
{ 1436, 10, -3 },
{ -79043, 10, -4 },
{ 45838, 10, -4 },
{ 53638, 10, -4 },
{ 2896, 10, -4 },
{ -4903, 10, -4 },
{ -48902, 10, -4 },
{ 59122, 10, -4 },
{ 51322, 10, -4 },
{ -6188, 10, -4 },
{ -51652, 10, -4 },
{ -58824, 10, -4 },
{ -81302, 10, -4 },
{ 39766, 10, -4 },
{ 21027, 10, -4 },
{ 27708, 10, -4 },
{ 8969, 10, -4 },
{ -57002, 10, -4 },
{ -73202, 10, -4 },
{ 62787, 10, -4 },
{ 70586, 10, -4 },
{ -35689, 10, -4 },
{ -8233, 10, -4 },
{ -32348, 10, -4 },
{ -4892, 10, -4 },
{ -1695, 10, -3 },
{ 79043, 10, -4 },
{ 71871, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
9,
10,
10,
11,
11,
12,
13,
20,
20,
22,
22,
23,
23,
24,
26,
27,
28,
31,
34,
35,
36,
37
},
aid2 {
13,
15,
6,
11,
15,
13,
24,
3,
26,
34,
35,
27,
28,
29,
30,
31,
32,
29,
30,
32,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 719, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 13
},
{
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
C000000000005801F400001E00100000000C28C19E043CC0F2C99000A803357754008280203102
2008D9A1B864980860F2C095B1942008609600C8C8071889C08EC0000000000200008000000000
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-amino-N-[(1R)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-2-oxo-1-phenyl-ethyl]-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-amino-N-[(1R)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-2-oxo-1-phenylethyl]-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-amino-N-[(1R)-2-[2-[4-(4-amino
butyl)phenyl]ethylamino]-2-oxo-1-phenylethyl]-3-(1H-indol-3-yl)propanam
ide"
},
{
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-amino-N-[(1R)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-2-oxo-1-phenylethyl]-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-azanyl-N-[(1R)-2-[2-[4-(4-azanylbutyl)phenyl]ethyla
mino]-2-oxidanylidene-1-phenyl-ethyl]-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-amino-N-[(1R)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-2-keto-1-phenyl-ethyl]-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/C31H37N5O2/c32-18-7-6-8-22-13-15-23(16-14-22)17-1
9-34-31(38)29(24-9-2-1-3-10-24)36-30(37)27(33)20-25-21-35-28-12-5-4-11-26(25)2
8/h1-5,9-16,21,27,29,35H,6-8,17-20,32-33H2,(H,34,38)(H,36,37)/t27-,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CBIJVIQVTMVQDZ-LMSSTIIKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "511.29472544"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H37N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "511.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C(C(=O)NCCC2=CC=C(C=C2)CCCCN)NC(=O)C(CC3=CNC4
=CC=CC=C43)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)[C@H](C(=O)NCCC2=CC=C(C=C2)CCCCN)NC(=O)[C@H](
CC3=CNC4=CC=CC=C43)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 { 126, 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 "511.29472544"
}
},
count {
heavy-atom 38,
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
}
}
}