PC-Compounds ::= {
{
id {
id cid 71551934
},
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
},
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,
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,
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,
12,
13,
13,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
14,
15,
8,
14,
46,
16,
17,
52,
15,
18,
53,
9,
58,
59,
36,
77,
78,
12,
15,
40,
10,
14,
41,
11,
42,
43,
13,
17,
20,
44,
45,
16,
25,
27,
47,
19,
48,
49,
22,
50,
51,
33,
34,
23,
24,
54,
55,
28,
29,
26,
56,
57,
30,
31,
32,
60,
36,
61,
62,
35,
63,
30,
64,
31,
65,
66,
67,
35,
68,
37,
69,
38,
70,
71,
72,
73,
39,
74,
39,
75,
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,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 12,
bottom 15,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 10,
bottom 14,
below 41,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 88564, 10, -4 },
{ 72566, 10, -4 },
{ 46783, 10, -4 },
{ 92136, 10, -4 },
{ 66353, 10, -4 },
{ 180667, 10, -4 },
{ 75673, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 68994, 10, -4 },
{ 3732, 10, -3 },
{ 62781, 10, -4 },
{ 85458, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 101921, 10, -4 },
{ 1086, 10, -2 },
{ 72101, 10, -4 },
{ 14774, 10, -3 },
{ 118385, 10, -4 },
{ 154418, 10, -4 },
{ 137955, 10, -4 },
{ 2866, 10, -3 },
{ 164203, 10, -4 },
{ 2866, 10, -3 },
{ 125063, 10, -4 },
{ 121491, 10, -4 },
{ 134848, 10, -4 },
{ 131276, 10, -4 },
{ 2, 10, 0 },
{ 81886, 10, -4 },
{ 65422, 10, -4 },
{ 2, 10, 0 },
{ 170882, 10, -4 },
{ 84993, 10, -4 },
{ 68529, 10, -4 },
{ 78314, 10, -4 },
{ 69606, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 63525, 10, -4 },
{ 65169, 10, -4 },
{ 76707, 10, -4 },
{ 58819, 10, -4 },
{ 107185, 10, -4 },
{ 99609, 10, -4 },
{ 103336, 10, -4 },
{ 110912, 10, -4 },
{ 48709, 10, -4 },
{ 9021, 10, -3 },
{ 153004, 10, -4 },
{ 145427, 10, -4 },
{ 149155, 10, -4 },
{ 156731, 10, -4 },
{ 7242, 10, -3 },
{ 64427, 10, -4 },
{ 2866, 10, -3 },
{ 169467, 10, -4 },
{ 161891, 10, -4 },
{ 2866, 10, -3 },
{ 123137, 10, -4 },
{ 117351, 10, -4 },
{ 138989, 10, -4 },
{ 133203, 10, -4 },
{ 14631, 10, -4 },
{ 86027, 10, -4 },
{ 59356, 10, -4 },
{ 14631, 10, -4 },
{ 165618, 10, -4 },
{ 173194, 10, -4 },
{ 91059, 10, -4 },
{ 64388, 10, -4 },
{ 8024, 10, -3 },
{ 184808, 10, -4 },
{ 182593, 10, -4 }
},
y {
{ 521, 10, -3 },
{ 20902, 10, -4 },
{ -171, 10, -4 },
{ -394, 10, -2 },
{ 3954, 10, -4 },
{ -19181, 10, -4 },
{ -394, 10, -3 },
{ 9335, 10, -4 },
{ -11738, 10, -4 },
{ -138, 10, -2 },
{ -23305, 10, -4 },
{ 16778, 10, -4 },
{ -26353, 10, -4 },
{ -2233, 10, -4 },
{ 11397, 10, -4 },
{ -36353, 10, -4 },
{ -31353, 10, -4 },
{ 6016, 10, -4 },
{ -1427, 10, -4 },
{ 26283, 10, -4 },
{ 6822, 10, -4 },
{ 635, 10, -4 },
{ -621, 10, -4 },
{ 476, 10, -3 },
{ -21353, 10, -4 },
{ 1441, 10, -4 },
{ -41353, 10, -4 },
{ -6808, 10, -4 },
{ 1014, 10, -3 },
{ -4746, 10, -4 },
{ 12202, 10, -4 },
{ -26353, 10, -4 },
{ 28345, 10, -4 },
{ 33726, 10, -4 },
{ -36353, 10, -4 },
{ -6002, 10, -4 },
{ 3785, 10, -3 },
{ 43231, 10, -4 },
{ 45293, 10, -4 },
{ 8056, 10, -4 },
{ -17631, 10, -4 },
{ -7604, 10, -4 },
{ -12927, 10, -4 },
{ 19698, 10, -4 },
{ 11899, 10, -4 },
{ -4785, 10, -4 },
{ -31353, 10, -4 },
{ 9292, 10, -4 },
{ 11768, 10, -4 },
{ -4703, 10, -4 },
{ -718, 10, -3 },
{ -45293, 10, -4 },
{ -1939, 10, -4 },
{ 10098, 10, -4 },
{ 12574, 10, -4 },
{ -3898, 10, -4 },
{ -6374, 10, -4 },
{ -17902, 10, -4 },
{ -25074, 10, -4 },
{ -15153, 10, -4 },
{ 4717, 10, -4 },
{ 7193, 10, -4 },
{ -47553, 10, -4 },
{ -12701, 10, -4 },
{ 14755, 10, -4 },
{ -936, 10, -3 },
{ 18096, 10, -4 },
{ -23253, 10, -4 },
{ 2373, 10, -3 },
{ 32447, 10, -4 },
{ -39453, 10, -4 },
{ -9279, 10, -4 },
{ -11755, 10, -4 },
{ 39129, 10, -4 },
{ 47846, 10, -4 },
{ 51186, 10, -4 },
{ -8555, 10, -4 },
{ 1953, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
9,
11,
11,
13,
13,
16,
20,
20,
22,
22,
24,
24,
25,
27,
28,
29,
32,
33,
34,
37,
38
},
aid2 {
16,
17,
3,
6,
13,
17,
16,
25,
27,
33,
34,
28,
29,
30,
31,
32,
35,
30,
31,
35,
37,
38,
39,
39
}
}
}
}
}
},
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 { 734, 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 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
C000000000005801F400001E00100000000C28C19E043CC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08EC0000000000200008000000000
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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-
3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-
3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-phenylpropanamide"
},
{
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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanam
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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-
3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide"
},
{
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)-N-[2-[4-(4-azanylbutyl)phenyl]ethyl]-2-[[(2S)-2-azany
l-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-
3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-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/C32H39N5O2/c33-18-7-6-8-23-13-15-24(16-14-23)17-1
9-35-32(39)30(20-25-9-2-1-3-10-25)37-31(38)28(34)21-26-22-36-29-12-5-4-11-27(2
6)29/h1-5,9-16,22,28,30,36H,6-8,17-21,33-34H2,(H,35,39)(H,37,38)/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 "VTAYLPTYHJWJOC-JDXGNMNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "525.31037550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H39N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.7"
},
{
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)CC(C(=O)NCCC2=CC=C(C=C2)CCCCN)NC(=O)C(CC3=CNC
4=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[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 "525.31037550"
}
},
count {
heavy-atom 39,
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
}
}
}