PC-Compounds ::= {
{
id {
id cid 60335022
},
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
},
element {
o,
o,
o,
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
32,
32,
32
},
aid2 {
13,
23,
25,
32,
11,
12,
13,
8,
16,
43,
14,
23,
46,
19,
20,
50,
9,
10,
33,
11,
34,
35,
12,
36,
37,
38,
39,
40,
41,
14,
15,
42,
17,
44,
45,
21,
22,
18,
19,
20,
24,
47,
26,
25,
48,
27,
49,
30,
29,
51,
28,
31,
52,
28,
53,
55,
31,
54,
56,
57,
58,
59,
60,
61,
62
},
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,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 13,
bottom 15,
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
},
conformers {
{
x {
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 28924, 10, -4 },
{ 56103, 10, -4 },
{ 36067, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 42746, 10, -4 },
{ 39639, 10, -4 },
{ 52531, 10, -4 },
{ 46318, 10, -4 },
{ 59209, 10, -4 },
{ 62781, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 39174, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 32496, 10, -4 },
{ 48959, 10, -4 },
{ 76138, 10, -4 },
{ 2866, 10, -3 },
{ 35602, 10, -4 },
{ 2866, 10, -3 },
{ 52066, 10, -4 },
{ 45387, 10, -4 },
{ 2, 10, 0 },
{ 82816, 10, -4 },
{ 2, 10, 0 },
{ 3203, 10, -3 },
{ 44672, 10, -4 },
{ 3417, 10, -3 },
{ 35814, 10, -4 },
{ 57794, 10, -4 },
{ 50218, 10, -4 },
{ 41054, 10, -4 },
{ 4863, 10, -3 },
{ 64678, 10, -4 },
{ 63035, 10, -4 },
{ 57748, 10, -4 },
{ 3, 10, 0 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 64427, 10, -4 },
{ 58819, 10, -4 },
{ 26429, 10, -4 },
{ 531, 10, -2 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 58132, 10, -4 },
{ 14631, 10, -4 },
{ 47313, 10, -4 },
{ 78202, 10, -4 },
{ 86957, 10, -4 },
{ 87431, 10, -4 },
{ 14631, 10, -4 },
{ 37924, 10, -4 },
{ 33956, 10, -4 },
{ 26137, 10, -4 }
},
y {
{ -12994, 10, -4 },
{ -20438, 10, -4 },
{ 48612, 10, -4 },
{ -7614, 10, -4 },
{ 14715, 10, -4 },
{ -32005, 10, -4 },
{ -52224, 10, -4 },
{ 7272, 10, -4 },
{ -2233, 10, -4 },
{ 9335, 10, -4 },
{ -9676, 10, -4 },
{ 1892, 10, -4 },
{ -15057, 10, -4 },
{ -24562, 10, -4 },
{ -26624, 10, -4 },
{ 24221, 10, -4 },
{ -36129, 10, -4 },
{ -39176, 10, -4 },
{ -44176, 10, -4 },
{ -49176, 10, -4 },
{ 31664, 10, -4 },
{ 26283, 10, -4 },
{ -29943, 10, -4 },
{ -34176, 10, -4 },
{ 41169, 10, -4 },
{ -54176, 10, -4 },
{ 35788, 10, -4 },
{ 43231, 10, -4 },
{ -39176, 10, -4 },
{ -37386, 10, -4 },
{ -49176, 10, -4 },
{ 58117, 10, -4 },
{ 13166, 10, -4 },
{ 687, 10, -4 },
{ -7112, 10, -4 },
{ 12611, 10, -4 },
{ 15087, 10, -4 },
{ -12952, 10, -4 },
{ -15428, 10, -4 },
{ -1029, 10, -4 },
{ 6771, 10, -4 },
{ -30455, 10, -4 },
{ 13437, 10, -4 },
{ -20427, 10, -4 },
{ -2575, 10, -3 },
{ -37898, 10, -4 },
{ -44176, 10, -4 },
{ 30385, 10, -4 },
{ 21668, 10, -4 },
{ -58117, 10, -4 },
{ -27976, 10, -4 },
{ -60376, 10, -4 },
{ 37067, 10, -4 },
{ -36076, 10, -4 },
{ 49124, 10, -4 },
{ -41526, 10, -4 },
{ -42, 10, -1 },
{ -33245, 10, -4 },
{ -52276, 10, -4 },
{ 56191, 10, -4 },
{ 6401, 10, -3 },
{ 60043, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
14,
16,
16,
17,
17,
18,
18,
20,
21,
22,
24,
25,
26,
27,
29
},
aid2 {
19,
20,
15,
21,
22,
18,
19,
20,
24,
26,
25,
27,
29,
28,
31,
28,
31
}
}
}
}
}
},
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 { 637, 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 4
},
{
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 7
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000C2CC19E063EC6F3C99400A803357754008288203122
2008D9A1BE6C980C66F2C4F1BB94302866D619C8E80798D9C38E80000002000200000000000400
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-[1-(1H-indol-3-ylmethyl)-2-[4-(3-methoxyanilino)-1-piper
idyl]-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 "N-[3-(1H-indol-3-yl)-1-[4-(3-methoxyanilino)-1-piperidinyl
]-1-oxopropan-2-yl]acetamide"
},
{
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-[3-(1H-indol-3-yl)-1-[4-(3-methoxyanilino)
piperidin-1-yl]-1-oxopropan-2-yl]acetamide"
},
{
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-[3-(1H-indol-3-yl)-1-[4-(3-methoxyanilino)piperidin-1-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 "N-[3-(1H-indol-3-yl)-1-[4-[(3-methoxyphenyl)amino]piperidi
n-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide"
},
{
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-[1-(1H-indol-3-ylmethyl)-2-keto-2-[4-(m-anisidino)piperi
dino]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/C25H30N4O3/c1-17(30)27-24(14-18-16-26-23-9-4-3-8-
22(18)23)25(31)29-12-10-19(11-13-29)28-20-6-5-7-21(15-20)32-2/h3-9,15-16,19,24
,26,28H,10-14H2,1-2H3,(H,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DFJBGEXYVPWUDG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "434.23179083"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)NC4=CC(=CC=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)NC4=CC(=CC=C4)OC"
},
{
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 { 865, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.23179083"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}