PC-Compounds ::= {
{
id {
id cid 70679947
},
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,
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,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
15,
21,
8,
15,
50,
14,
16,
52,
21,
25,
61,
23,
24,
65,
33,
34,
73,
9,
10,
39,
11,
40,
41,
12,
42,
43,
13,
44,
45,
13,
46,
47,
48,
49,
15,
17,
18,
19,
21,
51,
53,
54,
55,
56,
57,
58,
20,
59,
60,
22,
23,
24,
27,
62,
29,
26,
63,
64,
28,
66,
67,
31,
68,
30,
34,
32,
69,
33,
35,
32,
70,
71,
36,
72,
37,
74,
38,
75,
38,
76,
77
},
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 4,
top 19,
bottom 21,
below 51,
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
},
conformers {
{
x {
{ 39639, 10, -4 },
{ 63246, 10, -4 },
{ 52531, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 105775, 10, -4 },
{ 45852, 10, -4 },
{ 36067, 10, -4 },
{ 48959, 10, -4 },
{ 29389, 10, -4 },
{ 4228, 10, -3 },
{ 32496, 10, -4 },
{ 56103, 10, -4 },
{ 49424, 10, -4 },
{ 59674, 10, -4 },
{ 63546, 10, -4 },
{ 4866, 10, -3 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 66353, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 92601, 10, -4 },
{ 2866, 10, -3 },
{ 9928, 10, -3 },
{ 2866, 10, -3 },
{ 109167, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 113203, 10, -4 },
{ 97188, 10, -4 },
{ 115073, 10, -4 },
{ 123144, 10, -4 },
{ 125014, 10, -4 },
{ 12905, 10, -3 },
{ 51919, 10, -4 },
{ 30804, 10, -4 },
{ 3838, 10, -3 },
{ 54428, 10, -4 },
{ 52784, 10, -4 },
{ 2392, 10, -3 },
{ 25563, 10, -4 },
{ 47544, 10, -4 },
{ 39968, 10, -4 },
{ 3229, 10, -3 },
{ 26357, 10, -4 },
{ 58598, 10, -4 },
{ 55534, 10, -4 },
{ 68848, 10, -4 },
{ 67686, 10, -4 },
{ 6816, 10, -3 },
{ 59405, 10, -4 },
{ 44519, 10, -4 },
{ 44045, 10, -4 },
{ 528, 10, -2 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 78064, 10, -4 },
{ 58819, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 48709, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 91515, 10, -4 },
{ 106391, 10, -4 },
{ 112571, 10, -4 },
{ 125646, 10, -4 },
{ 128676, 10, -4 },
{ 135214, 10, -4 }
},
y {
{ 12735, 10, -4 },
{ -26542, 10, -4 },
{ 24302, 10, -4 },
{ -89, 10, -4 },
{ -14975, 10, -4 },
{ -37256, 10, -4 },
{ -42524, 10, -4 },
{ 31746, 10, -4 },
{ 29683, 10, -4 },
{ 41251, 10, -4 },
{ 37126, 10, -4 },
{ 48694, 10, -4 },
{ 46632, 10, -4 },
{ 7354, 10, -4 },
{ 14797, 10, -4 },
{ -9594, 10, -4 },
{ 14033, 10, -4 },
{ 676, 10, -4 },
{ -11656, 10, -4 },
{ -21161, 10, -4 },
{ -17037, 10, -4 },
{ -24209, 10, -4 },
{ -29209, 10, -4 },
{ -34209, 10, -4 },
{ -22418, 10, -4 },
{ -20356, 10, -4 },
{ -19209, 10, -4 },
{ -27799, 10, -4 },
{ -39209, 10, -4 },
{ -26768, 10, -4 },
{ -24209, 10, -4 },
{ -34209, 10, -4 },
{ -35918, 10, -4 },
{ -37517, 10, -4 },
{ -18698, 10, -4 },
{ -36997, 10, -4 },
{ -19778, 10, -4 },
{ -28928, 10, -4 },
{ 33024, 10, -4 },
{ 26407, 10, -4 },
{ 23931, 10, -4 },
{ 3833, 10, -3 },
{ 4613, 10, -3 },
{ 40046, 10, -4 },
{ 32247, 10, -4 },
{ 5197, 10, -3 },
{ 54446, 10, -4 },
{ 52828, 10, -4 },
{ 47505, 10, -4 },
{ 25581, 10, -4 },
{ -4979, 10, -4 },
{ 119, 10, -3 },
{ 9418, 10, -4 },
{ 18173, 10, -4 },
{ 18647, 10, -4 },
{ 529, 10, -3 },
{ -3465, 10, -4 },
{ -3939, 10, -4 },
{ -546, 10, -3 },
{ -10783, 10, -4 },
{ -9082, 10, -4 },
{ -29209, 10, -4 },
{ -25694, 10, -4 },
{ -2817, 10, -3 },
{ -43149, 10, -4 },
{ -17079, 10, -4 },
{ -14603, 10, -4 },
{ -13009, 10, -4 },
{ -45409, 10, -4 },
{ -21109, 10, -4 },
{ -37309, 10, -4 },
{ -40019, 10, -4 },
{ -48694, 10, -4 },
{ -13026, 10, -4 },
{ -4267, 10, -3 },
{ -14775, 10, -4 },
{ -29597, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
16,
20,
20,
22,
22,
24,
27,
28,
28,
29,
30,
30,
31,
33,
35,
36,
37
},
aid2 {
23,
24,
33,
34,
4,
22,
23,
24,
27,
29,
31,
30,
34,
32,
33,
35,
32,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 797, 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 3
},
{
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 10
},
{
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
C000000000005801FE00001E00100000000CA8C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
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 "N-cyclohexyl-2-[[(1S)-2-[2-(1H-indol-3-yl)ethylamino]-1-(1
H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-methyl-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 "N-cyclohexyl-2-[[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-y
l)ethylamino]-1-oxopropan-2-yl]amino]-2-methylpropanamide"
},
{
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-cyclohexyl-2-[[(2S)-3-(1H-indol-3-y
l)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]amino]-2-methylprop
anamide"
},
{
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-cyclohexyl-2-[[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-y
l)ethylamino]-1-oxopropan-2-yl]amino]-2-methylpropanamide"
},
{
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-cyclohexyl-2-[[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-y
l)ethylamino]-1-oxidanylidene-propan-2-yl]amino]-2-methyl-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 "N-cyclohexyl-2-[[(1S)-2-[2-(1H-indol-3-yl)ethylamino]-1-(1
H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-methyl-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/C31H39N5O2/c1-31(2,30(38)35-23-10-4-3-5-11-23)36-
28(18-22-20-34-27-15-9-7-13-25(22)27)29(37)32-17-16-21-19-33-26-14-8-6-12-24(2
1)26/h6-9,12-15,19-20,23,28,33-34,36H,3-5,10-11,16-18H2,1-2H3,(H,32,37)(H,35,3
8)/t28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AUOLCNAKBVTMTD-NDEPHWFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "513.31037550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H39N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "513.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)NC1CCCCC1)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCC4=CNC5
=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)NC1CCCCC1)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCCC4
=CNC5=CC=CC=C54"
},
{
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 { 102, 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 "513.31037550"
}
},
count {
heavy-atom 38,
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
}
}
}