PC-Compounds ::= {
{
id {
id cid 70679922
},
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
},
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,
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,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
12,
15,
8,
13,
49,
12,
16,
53,
15,
21,
58,
20,
22,
62,
28,
31,
72,
9,
10,
12,
11,
43,
44,
11,
45,
46,
47,
48,
14,
15,
50,
17,
51,
52,
18,
54,
55,
19,
20,
23,
56,
57,
22,
24,
59,
25,
60,
61,
27,
26,
28,
30,
63,
29,
64,
65,
31,
33,
32,
66,
67,
34,
68,
69,
32,
70,
35,
71,
36,
73,
38,
39,
37,
74,
37,
75,
76,
40,
77,
41,
78,
42,
79,
42,
80,
81
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 50,
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
},
conformers {
{
x {
{ 70757, 10, -4 },
{ 72566, 10, -4 },
{ 66353, 10, -4 },
{ 87705, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 99597, 10, -4 },
{ 76138, 10, -4 },
{ 74076, 10, -4 },
{ 85923, 10, -4 },
{ 83861, 10, -4 },
{ 782, 10, -2 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 62781, 10, -4 },
{ 89767, 10, -4 },
{ 46783, 10, -4 },
{ 99273, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 101335, 10, -4 },
{ 2866, 10, -3 },
{ 52531, 10, -4 },
{ 110413, 10, -4 },
{ 2866, 10, -3 },
{ 94664, 10, -4 },
{ 55637, 10, -4 },
{ 2, 10, 0 },
{ 109333, 10, -4 },
{ 2, 10, 0 },
{ 119562, 10, -4 },
{ 48959, 10, -4 },
{ 117403, 10, -4 },
{ 127632, 10, -4 },
{ 126552, 10, -4 },
{ 39174, 10, -4 },
{ 52066, 10, -4 },
{ 32496, 10, -4 },
{ 45387, 10, -4 },
{ 35602, 10, -4 },
{ 72797, 10, -4 },
{ 68009, 10, -4 },
{ 87202, 10, -4 },
{ 9199, 10, -3 },
{ 89927, 10, -4 },
{ 82582, 10, -4 },
{ 64427, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 9232, 10, -3 },
{ 83571, 10, -4 },
{ 88894, 10, -4 },
{ 105469, 10, -4 },
{ 100146, 10, -4 },
{ 50036, 10, -4 },
{ 58819, 10, -4 },
{ 64678, 10, -4 },
{ 63035, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 47062, 10, -4 },
{ 48705, 10, -4 },
{ 2866, 10, -3 },
{ 885, 10, -2 },
{ 61107, 10, -4 },
{ 59463, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 97046, 10, -4 },
{ 120232, 10, -4 },
{ 116733, 10, -4 },
{ 133305, 10, -4 },
{ 131556, 10, -4 },
{ 37248, 10, -4 },
{ 58132, 10, -4 },
{ 26429, 10, -4 },
{ 47313, 10, -4 },
{ 31461, 10, -4 }
},
y {
{ -2444, 10, -3 },
{ 8971, 10, -4 },
{ -10039, 10, -4 },
{ -20869, 10, -4 },
{ 14352, 10, -4 },
{ -30258, 10, -4 },
{ -59546, 10, -4 },
{ -7977, 10, -4 },
{ 1808, 10, -4 },
{ -5915, 10, -4 },
{ 387, 10, -3 },
{ -17762, 10, -4 },
{ -2596, 10, -4 },
{ -4658, 10, -4 },
{ 6909, 10, -4 },
{ -30654, 10, -4 },
{ -14164, 10, -4 },
{ -3376, 10, -3 },
{ -17211, 10, -4 },
{ -22211, 10, -4 },
{ 23857, 10, -4 },
{ -27211, 10, -4 },
{ -43545, 10, -4 },
{ -12211, 10, -4 },
{ 313, 10, -2 },
{ -47596, 10, -4 },
{ -32211, 10, -4 },
{ -50916, 10, -4 },
{ 40806, 10, -4 },
{ -17211, 10, -4 },
{ -57538, 10, -4 },
{ -27211, 10, -4 },
{ -43561, 10, -4 },
{ 48248, 10, -4 },
{ -63444, 10, -4 },
{ -49467, 10, -4 },
{ -59408, 10, -4 },
{ 46186, 10, -4 },
{ 57754, 10, -4 },
{ 53629, 10, -4 },
{ 65197, 10, -4 },
{ 63135, 10, -4 },
{ 7875, 10, -4 },
{ 53, 10, -3 },
{ -11982, 10, -4 },
{ -4636, 10, -4 },
{ 5149, 10, -4 },
{ 9937, 10, -4 },
{ -15932, 10, -4 },
{ -8489, 10, -4 },
{ 1538, 10, -4 },
{ -3785, 10, -4 },
{ -16728, 10, -4 },
{ -30859, 10, -4 },
{ -36792, 10, -4 },
{ -33555, 10, -4 },
{ -27622, 10, -4 },
{ 13074, 10, -4 },
{ -22211, 10, -4 },
{ 20937, 10, -4 },
{ 28736, 10, -4 },
{ -36151, 10, -4 },
{ -6011, 10, -4 },
{ 3422, 10, -3 },
{ 26421, 10, -4 },
{ -38411, 10, -4 },
{ -50246, 10, -4 },
{ 37885, 10, -4 },
{ 45685, 10, -4 },
{ -14111, 10, -4 },
{ -30311, 10, -4 },
{ -65197, 10, -4 },
{ -37397, 10, -4 },
{ -69608, 10, -4 },
{ -46964, 10, -4 },
{ -6307, 10, -3 },
{ 40293, 10, -4 },
{ 59032, 10, -4 },
{ 52351, 10, -4 },
{ 7109, 10, -3 },
{ 67749, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
13,
17,
17,
19,
19,
22,
23,
23,
24,
26,
26,
27,
30,
31,
33,
34,
34,
35,
36,
38,
39,
40,
41
},
aid2 {
20,
22,
28,
31,
3,
19,
20,
22,
24,
27,
26,
28,
30,
31,
33,
32,
32,
35,
36,
38,
39,
37,
37,
40,
41,
42,
42
}
}
}
}
}
},
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 { 887, 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 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 '00000371F07FB000000000000000000000000000600162C000003060
C000000000005801FE00001E00100000000CA8C19E043CC0F2C99000A803357754008280203102
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-[2-(1H-indol-3-yl)ethyl]-1-[[(1S)-1-(1H-indol-3-ylmethyl
)-2-oxo-2-(3-phenylpropylamino)ethyl]amino]cyclobutanecarboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-[[(2S)-3-(1H-indol-3-yl)-1-ox
o-1-(3-phenylpropylamino)propan-2-yl]amino]-1-cyclobutanecarboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-[[(2S)-3
-(1H-indol-3-yl)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]cyclobu
tane-1-carboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-[[(2S)-3-(1H-indol-3-yl)-1-ox
o-1-(3-phenylpropylamino)propan-2-yl]amino]cyclobutane-1-carboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-[[(2S)-3-(1H-indol-3-yl)-1-ox
idanylidene-1-(3-phenylpropylamino)propan-2-yl]amino]cyclobutane-1-carboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-[[(1S)-1-(1H-indol-3-ylmethyl
)-2-keto-2-(3-phenylpropylamino)ethyl]amino]cyclobutanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H39N5O2/c41-33(36-20-8-12-25-10-2-1-3-11-25)32
(22-27-24-39-31-16-7-5-14-29(27)31)40-35(18-9-19-35)34(42)37-21-17-26-23-38-30
-15-6-4-13-28(26)30/h1-7,10-11,13-16,23-24,32,38-40H,8-9,12,17-22H2,(H,36,41)(
H,37,42)/t32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LXGKCVYWXHHCEX-YTTGMZPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "561.31037550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H39N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "561.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C1)(C(=O)NCCC2=CNC3=CC=CC=C32)NC(CC4=CNC5=CC=CC=C54)C
(=O)NCCCC6=CC=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C1)(C(=O)NCCC2=CNC3=CC=CC=C32)N[C@@H](CC4=CNC5=CC=CC=
C54)C(=O)NCCCC6=CC=CC=C6"
},
{
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 "561.31037550"
}
},
count {
heavy-atom 42,
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
}
}
}