PC-Compounds ::= {
{
id {
id cid 71551011
},
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,
9,
9,
9,
10,
10,
11,
11,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
12,
18,
8,
18,
42,
13,
14,
46,
12,
15,
49,
21,
67,
68,
33,
71,
72,
9,
12,
39,
10,
40,
41,
11,
14,
13,
19,
24,
43,
16,
44,
45,
17,
47,
48,
26,
27,
21,
28,
50,
22,
23,
51,
52,
32,
53,
25,
54,
55,
29,
30,
31,
56,
33,
57,
58,
29,
59,
30,
60,
31,
63,
61,
62,
64,
34,
35,
65,
66,
36,
69,
37,
70,
38,
73,
38,
74,
75
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 9,
bottom 12,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 18,
bottom 32,
below 53,
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
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 46318, 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 },
{ 82816, 10, -4 },
{ 92601, 10, -4 },
{ 9928, 10, -3 },
{ 56103, 10, -4 },
{ 2866, 10, -3 },
{ 119315, 10, -4 },
{ 59209, 10, -4 },
{ 1291, 10, -2 },
{ 112637, 10, -4 },
{ 2866, 10, -3 },
{ 135779, 10, -4 },
{ 96173, 10, -4 },
{ 109065, 10, -4 },
{ 2, 10, 0 },
{ 102852, 10, -4 },
{ 115743, 10, -4 },
{ 2, 10, 0 },
{ 52531, 10, -4 },
{ 145564, 10, -4 },
{ 42746, 10, -4 },
{ 55637, 10, -4 },
{ 36067, 10, -4 },
{ 48959, 10, -4 },
{ 39174, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 68848, 10, -4 },
{ 58819, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 48709, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 78064, 10, -4 },
{ 2866, 10, -3 },
{ 114052, 10, -4 },
{ 121628, 10, -4 },
{ 61135, 10, -4 },
{ 134364, 10, -4 },
{ 126788, 10, -4 },
{ 2866, 10, -3 },
{ 130515, 10, -4 },
{ 138091, 10, -4 },
{ 90106, 10, -4 },
{ 110991, 10, -4 },
{ 100926, 10, -4 },
{ 12181, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 150827, 10, -4 },
{ 143251, 10, -4 },
{ 7092, 10, -3 },
{ 73135, 10, -4 },
{ 4082, 10, -3 },
{ 61704, 10, -4 },
{ 158309, 10, -4 },
{ 150316, 10, -4 },
{ 3, 10, 0 },
{ 50885, 10, -4 },
{ 35033, 10, -4 }
},
y {
{ -13776, 10, -4 },
{ 18058, 10, -4 },
{ 12677, 10, -4 },
{ -2449, 10, -3 },
{ -2209, 10, -4 },
{ 31688, 10, -4 },
{ -48123, 10, -4 },
{ 3172, 10, -4 },
{ 111, 10, -3 },
{ -8395, 10, -4 },
{ -11443, 10, -4 },
{ -4271, 10, -4 },
{ -21443, 10, -4 },
{ -16443, 10, -4 },
{ -9652, 10, -4 },
{ -759, 10, -3 },
{ -15033, 10, -4 },
{ 2012, 10, -3 },
{ -6443, 10, -4 },
{ -37362, 10, -4 },
{ 29625, 10, -4 },
{ -353, 10, -2 },
{ -29919, 10, -4 },
{ -26443, 10, -4 },
{ -42743, 10, -4 },
{ -24538, 10, -4 },
{ -1297, 10, -3 },
{ -11443, 10, -4 },
{ -31981, 10, -4 },
{ -20414, 10, -4 },
{ -21443, 10, -4 },
{ 37068, 10, -4 },
{ -4068, 10, -3 },
{ 35006, 10, -4 },
{ 46574, 10, -4 },
{ 42449, 10, -4 },
{ 54017, 10, -4 },
{ 51954, 10, -4 },
{ 7787, 10, -4 },
{ 7306, 10, -4 },
{ 1983, 10, -4 },
{ 13956, 10, -4 },
{ -16443, 10, -4 },
{ -12928, 10, -4 },
{ -15404, 10, -4 },
{ -30383, 10, -4 },
{ -4313, 10, -4 },
{ -1837, 10, -4 },
{ 3684, 10, -4 },
{ -243, 10, -4 },
{ -40638, 10, -4 },
{ -43114, 10, -4 },
{ 35519, 10, -4 },
{ -32023, 10, -4 },
{ -29547, 10, -4 },
{ -32643, 10, -4 },
{ -46019, 10, -4 },
{ -48495, 10, -4 },
{ -25816, 10, -4 },
{ -7077, 10, -4 },
{ -37874, 10, -4 },
{ -19135, 10, -4 },
{ -8343, 10, -4 },
{ -24543, 10, -4 },
{ -37404, 10, -4 },
{ -34928, 10, -4 },
{ 37581, 10, -4 },
{ 27073, 10, -4 },
{ 29113, 10, -4 },
{ 47852, 10, -4 },
{ -46845, 10, -4 },
{ -54017, 10, -4 },
{ 41171, 10, -4 },
{ 5991, 10, -3 },
{ 56569, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
10,
10,
11,
11,
13,
17,
17,
19,
21,
23,
23,
24,
26,
27,
28,
32,
32,
34,
35,
36,
37
},
aid2 {
13,
14,
3,
11,
14,
13,
19,
24,
26,
27,
28,
6,
29,
30,
31,
29,
30,
31,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-
2-phenyl-acetyl]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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-
1-oxo-2-phenylethyl]amino]-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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[
[(2R)-2-amino-2-phenylacetyl]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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-
2-phenylacetyl]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)-N-[2-[4-(4-azanylbutyl)phenyl]ethyl]-2-[[(2R)-2-azany
l-2-phenyl-ethanoyl]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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2R)-2-amino-
2-phenyl-acetyl]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/C31H37N5O2/c32-18-7-6-8-22-13-15-23(16-14-22)17-1
9-34-30(37)28(20-25-21-35-27-12-5-4-11-26(25)27)36-31(38)29(33)24-9-2-1-3-10-2
4/h1-5,9-16,21,28-29,35H,6-8,17-20,32-33H2,(H,34,37)(H,36,38)/t28-,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 "ROLMQQAPBQGDPZ-URLMMPGGSA-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)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCC4=CC=C(
C=C4)CCCCN)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)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NC
CC4=CC=C(C=C4)CCCCN)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
}
}
}