PC-Compounds ::= {
{
id {
id cid 71489419
},
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
},
element {
o,
o,
n,
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
}
},
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,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
19,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
38,
38
},
aid2 {
15,
18,
10,
18,
45,
15,
20,
53,
21,
22,
54,
26,
27,
59,
13,
60,
61,
25,
31,
63,
38,
76,
77,
11,
15,
39,
12,
40,
41,
16,
22,
14,
18,
42,
17,
43,
44,
21,
28,
24,
27,
20,
23,
46,
47,
48,
49,
29,
52,
25,
50,
51,
26,
30,
55,
56,
33,
57,
32,
58,
34,
62,
36,
64,
35,
65,
66,
34,
67,
37,
68,
69,
38,
70,
71,
37,
72,
73,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 11,
bottom 15,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 14,
bottom 18,
below 42,
parity any,
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
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 65143, 10, -4 },
{ 68994, 10, -4 },
{ 115743, 10, -4 },
{ 14867, 10, -3 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 59209, 10, -4 },
{ 52531, 10, -4 },
{ 66353, 10, -4 },
{ 3732, 10, -3 },
{ 55637, 10, -4 },
{ 56103, 10, -4 },
{ 92601, 10, -4 },
{ 82816, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 9928, 10, -3 },
{ 49801, 10, -4 },
{ 109065, 10, -4 },
{ 55707, 10, -4 },
{ 651, 10, -2 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3986, 10, -3 },
{ 125528, 10, -4 },
{ 2, 10, 0 },
{ 51671, 10, -4 },
{ 2, 10, 0 },
{ 132207, 10, -4 },
{ 35824, 10, -4 },
{ 4173, 10, -3 },
{ 141992, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 61135, 10, -4 },
{ 47062, 10, -4 },
{ 48705, 10, -4 },
{ 68848, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 94016, 10, -4 },
{ 101592, 10, -4 },
{ 58819, 10, -4 },
{ 78064, 10, -4 },
{ 48709, 10, -4 },
{ 114328, 10, -4 },
{ 106752, 10, -4 },
{ 70103, 10, -4 },
{ 2866, 10, -3 },
{ 70177, 10, -4 },
{ 73135, 10, -4 },
{ 7092, 10, -3 },
{ 2866, 10, -3 },
{ 113817, 10, -4 },
{ 36198, 10, -4 },
{ 130792, 10, -4 },
{ 123216, 10, -4 },
{ 14631, 10, -4 },
{ 55333, 10, -4 },
{ 14631, 10, -4 },
{ 126943, 10, -4 },
{ 134519, 10, -4 },
{ 2966, 10, -3 },
{ 39228, 10, -4 },
{ 147255, 10, -4 },
{ 139679, 10, -4 },
{ 154737, 10, -4 },
{ 146744, 10, -4 }
},
y {
{ -31702, 10, -4 },
{ 132, 10, -4 },
{ -5249, 10, -4 },
{ -20135, 10, -4 },
{ -42416, 10, -4 },
{ 41636, 10, -4 },
{ 13762, 10, -4 },
{ -38339, 10, -4 },
{ -49101, 10, -4 },
{ -14754, 10, -4 },
{ -16816, 10, -4 },
{ -26321, 10, -4 },
{ 117, 10, -2 },
{ 19143, 10, -4 },
{ -22197, 10, -4 },
{ -29369, 10, -4 },
{ 28648, 10, -4 },
{ 2194, 10, -4 },
{ -25515, 10, -4 },
{ -27578, 10, -4 },
{ -39368, 10, -4 },
{ -34368, 10, -4 },
{ -32958, 10, -4 },
{ 36695, 10, -4 },
{ -30896, 10, -4 },
{ 44765, 10, -4 },
{ 31695, 10, -4 },
{ -24369, 10, -4 },
{ -44368, 10, -4 },
{ 37775, 10, -4 },
{ -36277, 10, -4 },
{ -29369, 10, -4 },
{ 53914, 10, -4 },
{ -39368, 10, -4 },
{ -4372, 10, -3 },
{ 46924, 10, -4 },
{ 54994, 10, -4 },
{ -41658, 10, -4 },
{ -10139, 10, -4 },
{ -10619, 10, -4 },
{ -15942, 10, -4 },
{ 17593, 10, -4 },
{ 22063, 10, -4 },
{ 14264, 10, -4 },
{ -397, 10, -3 },
{ -22239, 10, -4 },
{ -19763, 10, -4 },
{ -30854, 10, -4 },
{ -3333, 10, -3 },
{ -36235, 10, -4 },
{ -38711, 10, -4 },
{ -34368, 10, -4 },
{ -14241, 10, -4 },
{ -48309, 10, -4 },
{ -2762, 10, -3 },
{ -25144, 10, -4 },
{ 28034, 10, -4 },
{ -18168, 10, -4 },
{ 45254, 10, -4 },
{ 9147, 10, -4 },
{ 19655, 10, -4 },
{ -50568, 10, -4 },
{ -44232, 10, -4 },
{ 32772, 10, -4 },
{ -33001, 10, -4 },
{ -30524, 10, -4 },
{ -26268, 10, -4 },
{ 58918, 10, -4 },
{ -42468, 10, -4 },
{ -46996, 10, -4 },
{ -49473, 10, -4 },
{ 47594, 10, -4 },
{ 60667, 10, -4 },
{ -38382, 10, -4 },
{ -35905, 10, -4 },
{ -47822, 10, -4 },
{ -54994, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
10,
12,
12,
13,
16,
16,
17,
17,
21,
24,
24,
26,
28,
29,
30,
32,
33,
36
},
aid2 {
21,
22,
26,
27,
11,
16,
22,
7,
21,
28,
24,
27,
29,
26,
30,
33,
32,
34,
36,
34,
37,
37
}
}
}
}
}
},
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 { 738, 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 7
},
{
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 15
},
{
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 '00000371F07BB000000000000000000000000000000162C000003060
0000000000005801FE00001E00100000000C28C19E043CC0F2C99000A803357754008280203102
2008D9A1B864980860F2C0D1B1942008609600C8C8071889C08E80000000000200000000000000
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 "2-amino-N-[2-[4-(3-aminopropylamino)butylamino]-1-(1H-indo
l-3-ylmethyl)-2-oxo-ethyl]-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 "2-amino-N-[1-[4-(3-aminopropylamino)butylamino]-3-(1H-indo
l-3-yl)-1-oxopropan-2-yl]-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 "2-amino-N-[1-[4-(3-aminopropylamino)butylamino]-3-(
1H-indol-3-yl)-1-oxopropan-2-yl]-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 "2-amino-N-[1-[4-(3-aminopropylamino)butylamino]-3-(1H-indo
l-3-yl)-1-oxopropan-2-yl]-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 "2-azanyl-N-[1-[4-(3-azanylpropylamino)butylamino]-3-(1H-in
dol-3-yl)-1-oxidanylidene-propan-2-yl]-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 "2-amino-N-[2-[4-(3-aminopropylamino)butylamino]-1-(1H-indo
l-3-ylmethyl)-2-keto-ethyl]-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/C29H39N7O2/c30-12-7-14-32-13-5-6-15-33-29(38)27(1
7-21-19-35-26-11-4-2-9-23(21)26)36-28(37)24(31)16-20-18-34-25-10-3-1-8-22(20)2
5/h1-4,8-11,18-19,24,27,32,34-35H,5-7,12-17,30-31H2,(H,33,38)(H,36,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LRWVAWXXRBLUFI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "517.31652351"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H39N7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "517.7"
},
{
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=CNC4=CC=CC=C43)C(=O)NC
CCCNCCCN)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)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC
CCCNCCCN)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 { 154, 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 "517.31652351"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}