PC-Compounds ::= {
{
id {
id cid 71551009
},
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,
11,
12,
12,
13,
13,
13,
14,
14,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
15,
16,
40,
79,
9,
15,
47,
16,
19,
53,
17,
18,
54,
10,
59,
60,
37,
77,
78,
13,
16,
41,
11,
15,
42,
12,
43,
44,
14,
18,
21,
45,
46,
17,
26,
28,
48,
20,
49,
50,
23,
51,
52,
33,
34,
24,
25,
55,
56,
29,
30,
27,
57,
58,
31,
32,
35,
61,
37,
62,
63,
36,
64,
31,
65,
32,
66,
67,
68,
38,
69,
39,
70,
36,
71,
72,
73,
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,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 13,
bottom 16,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 15,
below 42,
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,
79
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 88564, 10, -4 },
{ 81421, 10, -4 },
{ 72566, 10, -4 },
{ 92136, 10, -4 },
{ 46783, 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 },
{ 121491, 10, -4 },
{ 125063, 10, -4 },
{ 131276, 10, -4 },
{ 134848, 10, -4 },
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 170882, 10, -4 },
{ 68529, 10, -4 },
{ 84993, 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 },
{ 9021, 10, -3 },
{ 48709, 10, -4 },
{ 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 },
{ 117351, 10, -4 },
{ 123137, 10, -4 },
{ 133203, 10, -4 },
{ 138989, 10, -4 },
{ 59356, 10, -4 },
{ 86027, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 165618, 10, -4 },
{ 173194, 10, -4 },
{ 64388, 10, -4 },
{ 91059, 10, -4 },
{ 184808, 10, -4 },
{ 182593, 10, -4 },
{ 7728, 10, -3 }
},
y {
{ -185, 10, -3 },
{ 13842, 10, -4 },
{ 47739, 10, -4 },
{ -7231, 10, -4 },
{ -3106, 10, -4 },
{ -4646, 10, -3 },
{ -26241, 10, -4 },
{ -11, 10, -1 },
{ 2275, 10, -4 },
{ -18798, 10, -4 },
{ -2086, 10, -3 },
{ -30365, 10, -4 },
{ 9718, 10, -4 },
{ -33413, 10, -4 },
{ -9293, 10, -4 },
{ 4337, 10, -4 },
{ -43413, 10, -4 },
{ -38413, 10, -4 },
{ -1044, 10, -4 },
{ -8487, 10, -4 },
{ 19223, 10, -4 },
{ -238, 10, -4 },
{ -6425, 10, -4 },
{ -7681, 10, -4 },
{ -23, 10, -2 },
{ -28413, 10, -4 },
{ -5619, 10, -4 },
{ -48413, 10, -4 },
{ 308, 10, -3 },
{ -13868, 10, -4 },
{ 5143, 10, -4 },
{ -11806, 10, -4 },
{ 26666, 10, -4 },
{ 21285, 10, -4 },
{ -33413, 10, -4 },
{ -43413, 10, -4 },
{ -13062, 10, -4 },
{ 36171, 10, -4 },
{ 3079, 10, -3 },
{ 38233, 10, -4 },
{ 996, 10, -4 },
{ -24691, 10, -4 },
{ -14664, 10, -4 },
{ -19987, 10, -4 },
{ 12638, 10, -4 },
{ 4839, 10, -4 },
{ -11845, 10, -4 },
{ -38413, 10, -4 },
{ 2232, 10, -4 },
{ 4709, 10, -4 },
{ -11763, 10, -4 },
{ -1424, 10, -3 },
{ -8999, 10, -4 },
{ -52353, 10, -4 },
{ 3038, 10, -4 },
{ 5514, 10, -4 },
{ -10958, 10, -4 },
{ -13434, 10, -4 },
{ -24962, 10, -4 },
{ -32134, 10, -4 },
{ -22213, 10, -4 },
{ -2343, 10, -4 },
{ 133, 10, -4 },
{ -54613, 10, -4 },
{ 7695, 10, -4 },
{ -19761, 10, -4 },
{ 11036, 10, -4 },
{ -1642, 10, -3 },
{ 25387, 10, -4 },
{ 1667, 10, -3 },
{ -30313, 10, -4 },
{ -46513, 10, -4 },
{ -16338, 10, -4 },
{ -18815, 10, -4 },
{ 40786, 10, -4 },
{ 32069, 10, -4 },
{ -15615, 10, -4 },
{ -5107, 10, -4 },
{ 52353, 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 {
6,
6,
9,
10,
12,
12,
14,
14,
17,
21,
21,
23,
23,
25,
25,
26,
28,
29,
30,
33,
34,
35,
38,
39
},
aid2 {
17,
18,
4,
7,
14,
18,
17,
26,
28,
33,
34,
29,
30,
31,
32,
35,
36,
31,
32,
38,
39,
36,
40,
40
}
}
}
}
}
},
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 { 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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-
3-(1H-indol-3-yl)propanoyl]amino]-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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[[(2S)-2-amino-
3-(1H-indol-3-yl)-1-oxopropyl]amino]-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)-N-[2-[4-(4-aminobutyl)phenyl]ethyl]-2-[
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphen
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-[[(2S)-2-amino-
3-(1H-indol-3-yl)propanoyl]amino]-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)-N-[2-[4-(4-azanylbutyl)phenyl]ethyl]-2-[[(2S)-2-azany
l-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)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-(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(19-24-12-14-26(38)15-13-24)37-31(39)28(34)20-25-21-36-29-7-2-1-6-2
7(25)29/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 "XFEMVDYKBBBBDK-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)NC(CC3=CC=C(C=C3)O)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=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC=C(C=C3)O)
C(=O)NCCC4=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 { 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
}
}
}