PC-Compounds ::= {
{
id {
id cid 70658059
},
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,
80,
81,
82,
83
},
element {
o,
o,
n,
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,
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,
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,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
20,
25,
15,
17,
59,
18,
20,
62,
19,
22,
63,
11,
64,
65,
21,
25,
70,
24,
73,
74,
10,
11,
38,
39,
12,
40,
41,
20,
42,
21,
43,
44,
14,
15,
45,
46,
19,
47,
48,
49,
50,
17,
18,
51,
52,
53,
54,
55,
56,
57,
58,
60,
61,
23,
66,
67,
24,
68,
69,
71,
72,
26,
27,
28,
30,
75,
31,
76,
30,
31,
32,
77,
78,
33,
34,
35,
79,
36,
80,
37,
81,
37,
82,
83
},
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,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 9,
bottom 20,
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,
80,
81,
82,
83
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 129292, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 100021, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 7404, 10, -3 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 9136, 10, -3 },
{ 3732, 10, -3 },
{ 103312, 10, -4 },
{ 108681, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 106603, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 134662, 10, -4 },
{ 106603, 10, -4 },
{ 134662, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 134662, 10, -4 },
{ 106603, 10, -4 },
{ 134662, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ 56, 10, -2 },
{ 456, 10, -2 },
{ -394, 10, -2 },
{ -94, 10, -2 },
{ -744, 10, -2 },
{ 6, 10, -2 },
{ 456, 10, -2 },
{ -1044, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ 306, 10, -2 },
{ -544, 10, -2 },
{ -594, 10, -2 },
{ -444, 10, -2 },
{ -244, 10, -2 },
{ -294, 10, -2 },
{ -144, 10, -2 },
{ -694, 10, -2 },
{ 6, 10, -2 },
{ 356, 10, -2 },
{ -844, 10, -2 },
{ -894, 10, -2 },
{ -994, 10, -2 },
{ 506, 10, -2 },
{ 606, 10, -2 },
{ 656, 10, -2 },
{ 656, 10, -2 },
{ 806, 10, -2 },
{ 756, 10, -2 },
{ 756, 10, -2 },
{ 906, 10, -2 },
{ 956, 10, -2 },
{ 956, 10, -2 },
{ 1056, 10, -2 },
{ 1056, 10, -2 },
{ 1106, 10, -2 },
{ 21426, 10, -4 },
{ 14523, 10, -4 },
{ 14774, 10, -4 },
{ 21677, 10, -4 },
{ 87, 10, -2 },
{ 36426, 10, -4 },
{ 29523, 10, -4 },
{ -60226, 10, -4 },
{ -53323, 10, -4 },
{ -53574, 10, -4 },
{ -60477, 10, -4 },
{ -38574, 10, -4 },
{ -45477, 10, -4 },
{ -30226, 10, -4 },
{ -23323, 10, -4 },
{ -23574, 10, -4 },
{ -30477, 10, -4 },
{ -8574, 10, -4 },
{ -15477, 10, -4 },
{ -75226, 10, -4 },
{ -68323, 10, -4 },
{ -425, 10, -2 },
{ 29774, 10, -4 },
{ 36677, 10, -4 },
{ -125, 10, -2 },
{ -713, 10, -2 },
{ -56, 10, -2 },
{ 37, 10, -2 },
{ -90226, 10, -4 },
{ -83323, 10, -4 },
{ -83574, 10, -4 },
{ -90477, 10, -4 },
{ 487, 10, -2 },
{ -105226, 10, -4 },
{ -98323, 10, -4 },
{ -1106, 10, -2 },
{ -1013, 10, -2 },
{ 625, 10, -2 },
{ 625, 10, -2 },
{ 787, 10, -2 },
{ 787, 10, -2 },
{ 925, 10, -2 },
{ 925, 10, -2 },
{ 1087, 10, -2 },
{ 1087, 10, -2 },
{ 1168, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
26,
26,
27,
28,
29,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
6,
27,
28,
30,
31,
30,
31,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 591, 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 6
},
{
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 20
},
{
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 '00000371F07BB0000000000000000000000000000000000000003060
00000000000000014000001E00100000000C28C19804300082C000008802215210008200002400
000888818804C808603280D5119421086096008889871888C08EC0000000000000008000000000
000000000000000000'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 "N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]pro
pylamino]-6-oxo-hexyl]-4-phenyl-benzamide"
},
{
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 "N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]pro
pylamino]-6-oxohexyl]-4-phenylbenzamide"
},
{
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 "N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)
butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide"
},
{
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 "N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]pro
pylamino]-6-oxohexyl]-4-phenylbenzamide"
},
{
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 "N-[(5S)-5-azanyl-6-[3-[4-(3-azanylpropylamino)butylamino]p
ropylamino]-6-oxidanylidene-hexyl]-4-phenyl-benzamide"
},
{
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 "N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]pro
pylamino]-6-keto-hexyl]-4-phenyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H46N6O2/c30-17-8-20-32-18-6-7-19-33-21-9-23-35
-29(37)27(31)12-4-5-22-34-28(36)26-15-13-25(14-16-26)24-10-2-1-3-11-24/h1-3,10
-11,13-16,27,32-33H,4-9,12,17-23,30-31H2,(H,34,36)(H,35,37)/t27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZXAJBAHPOBNRDS-MHZLTWQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.36822473"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H46N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.7"
},
{
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)C2=CC=C(C=C2)C(=O)NCCCCC(C(=O)NCCCNCCCCNCCCN)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)C2=CC=C(C=C2)C(=O)NCCCC[C@@H](C(=O)NCCCNCCCCN
CCCN)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 { 134, 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 "510.36822473"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}