PC-Compounds ::= {
{
id {
id cid 71057388
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
16,
17,
31,
12,
15,
17,
6,
16,
23,
27,
28,
19,
31,
57,
32,
33,
68,
35,
75,
76,
11,
12,
14,
16,
13,
39,
40,
41,
42,
15,
43,
44,
18,
45,
46,
47,
48,
19,
21,
22,
20,
49,
24,
50,
51,
25,
52,
26,
53,
54,
55,
56,
29,
32,
30,
58,
30,
59,
60,
61,
62,
63,
64,
65,
33,
34,
66,
35,
67,
36,
37,
69,
70,
71,
38,
72,
38,
73,
74
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 14,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 17,
bottom 20,
below 49,
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
},
conformers {
{
x {
{ 104169, 10, -4 },
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 76138, 10, -4 },
{ 10955, 10, -3 },
{ 119055, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 68994, 10, -4 },
{ 92601, 10, -4 },
{ 95708, 10, -4 },
{ 82816, 10, -4 },
{ 8903, 10, -3 },
{ 94664, 10, -4 },
{ 79244, 10, -4 },
{ 102107, 10, -4 },
{ 66353, 10, -4 },
{ 87221, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 77715, 10, -4 },
{ 89283, 10, -4 },
{ 107487, 10, -4 },
{ 46783, 10, -4 },
{ 70272, 10, -4 },
{ 8184, 10, -3 },
{ 126498, 10, -4 },
{ 121117, 10, -4 },
{ 3732, 10, -3 },
{ 72334, 10, -4 },
{ 56103, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 59209, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 101177, 10, -4 },
{ 99534, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 94293, 10, -4 },
{ 86717, 10, -4 },
{ 9794, 10, -3 },
{ 100416, 10, -4 },
{ 79039, 10, -4 },
{ 73106, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 76437, 10, -4 },
{ 95176, 10, -4 },
{ 113554, 10, -4 },
{ 106209, 10, -4 },
{ 101421, 10, -4 },
{ 68848, 10, -4 },
{ 64379, 10, -4 },
{ 83118, 10, -4 },
{ 130638, 10, -4 },
{ 131112, 10, -4 },
{ 122357, 10, -4 },
{ 11505, 10, -3 },
{ 122396, 10, -4 },
{ 127184, 10, -4 },
{ 6772, 10, -3 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 59004, 10, -4 },
{ 53071, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 7092, 10, -3 },
{ 73135, 10, -4 }
},
y {
{ -19013, 10, -4 },
{ -12308, 10, -4 },
{ 19526, 10, -4 },
{ -741, 10, -4 },
{ -255, 10, -3 },
{ -5657, 10, -4 },
{ 14145, 10, -4 },
{ -23022, 10, -4 },
{ 33156, 10, -4 },
{ -6122, 10, -4 },
{ 3383, 10, -4 },
{ -8184, 10, -4 },
{ 10826, 10, -4 },
{ -15907, 10, -4 },
{ 8764, 10, -4 },
{ -9228, 10, -4 },
{ -2803, 10, -4 },
{ -22585, 10, -4 },
{ 464, 10, -3 },
{ 2578, 10, -4 },
{ -19479, 10, -4 },
{ -3237, 10, -3 },
{ 7235, 10, -4 },
{ -6927, 10, -4 },
{ -26157, 10, -4 },
{ -39049, 10, -4 },
{ 1022, 10, -4 },
{ -15442, 10, -4 },
{ -9975, 10, -4 },
{ -35942, 10, -4 },
{ 21588, 10, -4 },
{ -14975, 10, -4 },
{ -19975, 10, -4 },
{ -4975, 10, -4 },
{ 31093, 10, -4 },
{ -24975, 10, -4 },
{ -9975, 10, -4 },
{ -19975, 10, -4 },
{ 463, 10, -4 },
{ 8262, 10, -4 },
{ -1146, 10, -3 },
{ -13936, 10, -4 },
{ 14103, 10, -4 },
{ 16579, 10, -4 },
{ -2117, 10, -3 },
{ -13594, 10, -4 },
{ 14961, 10, -4 },
{ 9638, 10, -4 },
{ 9255, 10, -4 },
{ 8774, 10, -4 },
{ 3451, 10, -4 },
{ -13412, 10, -4 },
{ -34296, 10, -4 },
{ 8514, 10, -4 },
{ 13302, 10, -4 },
{ 5957, 10, -4 },
{ 15424, 10, -4 },
{ -24231, 10, -4 },
{ -45116, 10, -4 },
{ -3593, 10, -4 },
{ 5162, 10, -4 },
{ 5637, 10, -4 },
{ -1672, 10, -3 },
{ -21508, 10, -4 },
{ -14163, 10, -4 },
{ -40083, 10, -4 },
{ -14975, 10, -4 },
{ -28915, 10, -4 },
{ 1225, 10, -4 },
{ 3729, 10, -3 },
{ 31967, 10, -4 },
{ -31175, 10, -4 },
{ -6875, 10, -4 },
{ -23075, 10, -4 },
{ 39049, 10, -4 },
{ 28541, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
18,
18,
19,
21,
22,
24,
24,
25,
26,
29,
29,
33,
34,
36,
37
},
aid2 {
32,
33,
14,
21,
22,
7,
25,
26,
29,
32,
30,
30,
33,
34,
36,
37,
38,
38
}
}
}
}
}
},
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 { 831, 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 3
},
{
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 9
},
{
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 '00000371F07BB0000000000000000000000000000001600000003C60
8000000000005801F400001E00180000000E28C19E043EC0F3C99000A803357754008280203102
201AD9A1B864980860FAC0D1B1942008609600C8C8071889C08F80000000000200000000000000
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-[(1R)-2-[3-benzyl-3-[dimethylamino(methyl)carbam
oyl]-1-piperidyl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]acetamide"
},
{
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-[(2R)-1-[3-[[dimethylamino(methyl)amino]-oxometh
yl]-3-(phenylmethyl)-1-piperidinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetami
de"
},
{
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-[(2R)-1-[3-benzyl-3-[dimethylamino
(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]ac
etamide"
},
{
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-[(2R)-1-[3-benzyl-3-[dimethylamino(methyl)carbam
oyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide"
},
{
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-[(2R)-1-[3-[dimethylamino(methyl)carbamoyl]-3-(
phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]eth
anamide"
},
{
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-[(1R)-2-[3-benzyl-3-[dimethylamino(methyl)carbam
oyl]piperidino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H38N6O3/c1-33(2)34(3)28(38)29(17-21-10-5-4-6-1
1-21)14-9-15-35(20-29)27(37)25(32-26(36)18-30)16-22-19-31-24-13-8-7-12-23(22)2
4/h4-8,10-13,19,25,31H,9,14-18,20,30H2,1-3H3,(H,32,36)/t25-,29?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JQGDJQGENLFFOD-MIJJZIGMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "518.30053910"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H38N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "518.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)N(C)C(=O)C1(CCCN(C1)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C
N)CC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)N(C)C(=O)C1(CCCN(C1)C(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC
(=O)CN)CC4=CC=CC=C4"
},
{
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 { 115, 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 "518.30053910"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}