PC-Compounds ::= {
{
id {
id cid 60373892
},
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
},
element {
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
14,
20,
30,
7,
8,
11,
9,
10,
12,
14,
15,
43,
23,
25,
53,
9,
31,
32,
10,
33,
34,
35,
36,
37,
38,
13,
14,
39,
16,
17,
40,
41,
42,
18,
44,
45,
20,
46,
22,
47,
19,
48,
49,
21,
25,
24,
23,
26,
24,
50,
27,
52,
51,
28,
54,
29,
55,
29,
56,
57,
58,
59,
60
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 13,
bottom 14,
below 39,
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
},
conformers {
{
x {
{ 79244, 10, -4 },
{ 137955, 10, -4 },
{ 85458, 10, -4 },
{ 105028, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 92136, 10, -4 },
{ 88564, 10, -4 },
{ 101921, 10, -4 },
{ 98349, 10, -4 },
{ 75673, 10, -4 },
{ 114813, 10, -4 },
{ 68994, 10, -4 },
{ 72566, 10, -4 },
{ 59674, 10, -4 },
{ 121491, 10, -4 },
{ 11792, 10, -3 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 131276, 10, -4 },
{ 3732, 10, -3 },
{ 127705, 10, -4 },
{ 3732, 10, -3 },
{ 134383, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 14774, 10, -3 },
{ 86873, 10, -4 },
{ 94449, 10, -4 },
{ 88359, 10, -4 },
{ 82426, 10, -4 },
{ 102127, 10, -4 },
{ 108059, 10, -4 },
{ 103613, 10, -4 },
{ 96037, 10, -4 },
{ 77599, 10, -4 },
{ 73609, 10, -4 },
{ 64854, 10, -4 },
{ 6438, 10, -3 },
{ 5864, 10, -3 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 119565, 10, -4 },
{ 113779, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 129631, 10, -4 },
{ 58819, 10, -4 },
{ 14045, 10, -3 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 149018, 10, -4 },
{ 153807, 10, -4 },
{ 146461, 10, -4 }
},
y {
{ 458, 10, -4 },
{ 12831, 10, -4 },
{ 19468, 10, -4 },
{ 23592, 10, -4 },
{ 5838, 10, -4 },
{ -31329, 10, -4 },
{ 12025, 10, -4 },
{ 28973, 10, -4 },
{ 14087, 10, -4 },
{ 31035, 10, -4 },
{ 17406, 10, -4 },
{ 25655, 10, -4 },
{ 24849, 10, -4 },
{ 7901, 10, -4 },
{ -3667, 10, -4 },
{ 18212, 10, -4 },
{ 3516, 10, -3 },
{ -5729, 10, -4 },
{ -15234, 10, -4 },
{ 20274, 10, -4 },
{ -18281, 10, -4 },
{ 37222, 10, -4 },
{ -28281, 10, -4 },
{ 29779, 10, -4 },
{ -23281, 10, -4 },
{ -13281, 10, -4 },
{ -33281, 10, -4 },
{ -18281, 10, -4 },
{ -28281, 10, -4 },
{ 14893, 10, -4 },
{ 8749, 10, -4 },
{ 6272, 10, -4 },
{ 3517, 10, -3 },
{ 29847, 10, -4 },
{ 7891, 10, -4 },
{ 13214, 10, -4 },
{ 34312, 10, -4 },
{ 36788, 10, -4 },
{ 23299, 10, -4 },
{ 2899, 10, -3 },
{ 29463, 10, -4 },
{ 20708, 10, -4 },
{ 10453, 10, -4 },
{ -9863, 10, -4 },
{ -454, 10, -3 },
{ 12318, 10, -4 },
{ 39774, 10, -4 },
{ 468, 10, -4 },
{ -4855, 10, -4 },
{ 43115, 10, -4 },
{ -23281, 10, -4 },
{ 31058, 10, -4 },
{ -37222, 10, -4 },
{ -7081, 10, -4 },
{ -39481, 10, -4 },
{ -15181, 10, -4 },
{ -31381, 10, -4 },
{ 8826, 10, -4 },
{ 16172, 10, -4 },
{ 2096, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
11,
12,
12,
16,
17,
19,
19,
20,
21,
21,
22,
23,
26,
27,
28
},
aid2 {
23,
25,
13,
16,
17,
20,
22,
21,
25,
24,
23,
26,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 551, 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 2
},
{
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
2008D9A1BE6C980C66E2C4B1BB94302866D619C8E80790D0C30E80000002000200000000000400
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]-2-[4-(3-methoxyphenyl)piperazin
-1-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 "N-[2-(1H-indol-3-yl)ethyl]-2-[4-(3-methoxyphenyl)-1-pipera
zinyl]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 "N-[2-(1H-indol-3-yl)ethyl]-2-[4-(3-methoxyph
enyl)piperazin-1-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 "N-[2-(1H-indol-3-yl)ethyl]-2-[4-(3-methoxyphenyl)piperazin
-1-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 "N-[2-(1H-indol-3-yl)ethyl]-2-[4-(3-methoxyphenyl)piperazin
-1-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 "N-[2-(1H-indol-3-yl)ethyl]-2-[4-(3-methoxyphenyl)piperazin
o]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/C24H30N4O2/c1-18(24(29)25-11-10-19-17-26-23-9-4-3
-8-22(19)23)27-12-14-28(15-13-27)20-6-5-7-21(16-20)30-2/h3-9,16-18,26H,10-15H2
,1-2H3,(H,25,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KSNCTXACVIEYJA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "406.23687621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NCCC1=CNC2=CC=CC=C21)N3CCN(CC3)C4=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(C(=O)NCCC1=CNC2=CC=CC=C21)N3CCN(CC3)C4=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 { 606, 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 "406.23687621"
}
},
count {
heavy-atom 30,
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
}
}
}