PC-Compounds ::= {
{
id {
id cid 71551059
},
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,
76,
77,
78,
79
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
13,
17,
40,
79,
9,
17,
44,
14,
15,
49,
13,
18,
50,
16,
69,
70,
35,
77,
78,
10,
13,
41,
11,
42,
43,
12,
15,
14,
21,
24,
45,
17,
20,
46,
19,
47,
48,
22,
51,
52,
27,
53,
54,
29,
55,
30,
31,
25,
26,
56,
57,
32,
60,
28,
58,
59,
33,
34,
36,
37,
35,
61,
62,
32,
63,
33,
64,
34,
65,
68,
66,
67,
71,
72,
38,
73,
39,
74,
40,
75,
40,
76
},
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,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 13,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 20,
bottom 17,
below 46,
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,
76,
77,
78,
79
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 64957, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 76138, 10, -4 },
{ 68994, 10, -4 },
{ 152242, 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 },
{ 82816, 10, -4 },
{ 92601, 10, -4 },
{ 52531, 10, -4 },
{ 2866, 10, -3 },
{ 9928, 10, -3 },
{ 119315, 10, -4 },
{ 2866, 10, -3 },
{ 1291, 10, -2 },
{ 112637, 10, -4 },
{ 55637, 10, -4 },
{ 135779, 10, -4 },
{ 2, 10, 0 },
{ 96173, 10, -4 },
{ 109065, 10, -4 },
{ 2, 10, 0 },
{ 102852, 10, -4 },
{ 115743, 10, -4 },
{ 145564, 10, -4 },
{ 65422, 10, -4 },
{ 48959, 10, -4 },
{ 68529, 10, -4 },
{ 52066, 10, -4 },
{ 61851, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 68848, 10, -4 },
{ 58819, 10, -4 },
{ 61135, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 48709, 10, -4 },
{ 78064, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 47062, 10, -4 },
{ 48705, 10, -4 },
{ 2866, 10, -3 },
{ 114052, 10, -4 },
{ 121628, 10, -4 },
{ 134364, 10, -4 },
{ 126788, 10, -4 },
{ 2866, 10, -3 },
{ 130515, 10, -4 },
{ 138091, 10, -4 },
{ 14631, 10, -4 },
{ 90106, 10, -4 },
{ 110991, 10, -4 },
{ 100926, 10, -4 },
{ 12181, 10, -3 },
{ 14631, 10, -4 },
{ 73135, 10, -4 },
{ 7092, 10, -3 },
{ 150827, 10, -4 },
{ 143251, 10, -4 },
{ 69563, 10, -4 },
{ 42892, 10, -4 },
{ 74596, 10, -4 },
{ 47925, 10, -4 },
{ 158309, 10, -4 },
{ 150316, 10, -4 },
{ 60817, 10, -4 }
},
y {
{ -2662, 10, -3 },
{ 5214, 10, -4 },
{ 62246, 10, -4 },
{ -166, 10, -4 },
{ -37334, 10, -4 },
{ -15052, 10, -4 },
{ 18844, 10, -4 },
{ -60967, 10, -4 },
{ -9672, 10, -4 },
{ -11734, 10, -4 },
{ -21239, 10, -4 },
{ -24286, 10, -4 },
{ -17115, 10, -4 },
{ -34286, 10, -4 },
{ -29286, 10, -4 },
{ 16782, 10, -4 },
{ 7277, 10, -4 },
{ -22496, 10, -4 },
{ -20433, 10, -4 },
{ 24225, 10, -4 },
{ -19286, 10, -4 },
{ -27876, 10, -4 },
{ -50205, 10, -4 },
{ -39286, 10, -4 },
{ -48143, 10, -4 },
{ -42762, 10, -4 },
{ 3373, 10, -3 },
{ -55586, 10, -4 },
{ -24286, 10, -4 },
{ -37382, 10, -4 },
{ -25814, 10, -4 },
{ -34286, 10, -4 },
{ -44825, 10, -4 },
{ -33257, 10, -4 },
{ -53524, 10, -4 },
{ 35792, 10, -4 },
{ 41173, 10, -4 },
{ 45297, 10, -4 },
{ 50678, 10, -4 },
{ 5274, 10, -3 },
{ -5057, 10, -4 },
{ -5537, 10, -4 },
{ -1086, 10, -3 },
{ 1112, 10, -4 },
{ -29286, 10, -4 },
{ 22675, 10, -4 },
{ -25772, 10, -4 },
{ -28248, 10, -4 },
{ -43227, 10, -4 },
{ -9159, 10, -4 },
{ -17157, 10, -4 },
{ -14681, 10, -4 },
{ 27145, 10, -4 },
{ 19346, 10, -4 },
{ -13086, 10, -4 },
{ -53482, 10, -4 },
{ -55958, 10, -4 },
{ -44867, 10, -4 },
{ -42391, 10, -4 },
{ -45486, 10, -4 },
{ -58863, 10, -4 },
{ -61339, 10, -4 },
{ -21186, 10, -4 },
{ -3866, 10, -3 },
{ -19921, 10, -4 },
{ -50718, 10, -4 },
{ -31979, 10, -4 },
{ -37386, 10, -4 },
{ 14229, 10, -4 },
{ 24737, 10, -4 },
{ -50248, 10, -4 },
{ -47772, 10, -4 },
{ 31178, 10, -4 },
{ 39894, 10, -4 },
{ 46576, 10, -4 },
{ 55293, 10, -4 },
{ -59688, 10, -4 },
{ -6686, 10, -3 },
{ 6686, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
11,
11,
12,
12,
14,
16,
21,
22,
22,
24,
26,
26,
27,
27,
29,
30,
31,
36,
37,
38,
39
},
aid2 {
14,
15,
4,
12,
15,
14,
21,
24,
7,
29,
30,
31,
32,
33,
34,
36,
37,
32,
33,
34,
38,
39,
40,
40
}
}
}
}
}
},
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 { 766, 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 6
},
{
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 14
},
{
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 '00000371F07FB0000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043CC6F2C99200A803357754008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EE000000000020000C000000000
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-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-(4-hydroxyphenyl)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-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)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-[(2S)-1-[2-[4-(4-amino
butyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydro
xyphenyl)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-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)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-[(2S)-1-[2-[4-(4-azanylbutyl)phenyl]ethyla
mino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propan
amide"
},
{
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-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-(4-hydroxyphenyl)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/C32H39N5O3/c33-17-4-3-5-22-8-10-23(11-9-22)16-18-
35-32(40)30(20-25-21-36-29-7-2-1-6-27(25)29)37-31(39)28(34)19-24-12-14-26(38)1
5-13-24/h1-2,6-15,21,28,30,36,38H,3-5,16-20,33-34H2,(H,35,40)(H,37,39)/t28-,30
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UKNOBKQPUNQWRF-JDXGNMNLSA-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 "541.30529012"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H39N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "541.7"
},
{
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=C2C(=C1)C(=CN2)CC(C(=O)NCCC3=CC=C(C=C3)CCCCN)NC(=O)C
(CC4=CC=C(C=C4)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 "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCC3=CC=C(C=C3)CCCCN)NC
(=O)[C@H](CC4=CC=C(C=C4)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 { 146, 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 "541.30529012"
}
},
count {
heavy-atom 40,
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
}
}
}