PC-Compounds ::= {
{
id {
id cid 9372273
},
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
},
element {
cl,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
24,
13,
20,
22,
13,
15,
16,
11,
14,
20,
17,
18,
19,
22,
23,
51,
10,
11,
13,
29,
12,
30,
31,
32,
33,
14,
34,
35,
36,
37,
17,
38,
39,
18,
40,
41,
42,
43,
44,
45,
22,
46,
47,
21,
48,
49,
50,
24,
25,
26,
27,
52,
28,
53,
28,
54,
55
},
order {
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 13,
below 29,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 57932, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 55, 10, -1 },
{ -25, 10, -1 },
{ -55, 10, -1 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ -281, 10, -2 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -33923, 10, -4 },
{ -40826, 10, -4 },
{ -26077, 10, -4 },
{ -19174, 10, -4 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -60369, 10, -4 },
{ -581, 10, -2 },
{ -49631, 10, -4 },
{ 381, 10, -2 },
{ 288, 10, -2 },
{ 612, 10, -2 },
{ 369, 10, -2 },
{ 531, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
23,
23,
24,
25,
26,
27
},
aid2 {
13,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 58, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0000400000000000000000000000000000000003C58
80000000000000010000001E02100000000D0AC1902432C083C000008800255250008200002107
0008880188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000
000020000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazin-1-yl]-N
-(2-chlorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[[(3S)-1-acetyl-3-piperidinyl]-oxomethyl]-1-piperazin
yl]-N-(2-chlorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazin-
1-yl]-N-(2-chlorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazin-1-yl]-N
-(2-chlorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-chlorophenyl)-2-[4-[(3S)-1-ethanoylpiperidin-3-yl]car
bonylpiperazin-1-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(3S)-1-acetylnipecotoyl]piperazino]-N-(2-chloropheny
l)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H27ClN4O3/c1-15(26)25-8-4-5-16(13-25)20(28)24-
11-9-23(10-12-24)14-19(27)22-18-7-3-2-6-17(18)21/h2-3,6-7,16H,4-5,8-14H2,1H3,(
H,22,27)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LQVJEJAQBIJNDA-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.1771684"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H27ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N1CCCC(C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 73, 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 "406.1771684"
}
},
count {
heavy-atom 28,
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
}
}
}