PC-Compounds ::= {
{
id {
id cid 52669092
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
26,
14,
19,
21,
9,
10,
14,
11,
12,
16,
13,
19,
43,
21,
25,
59,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
14,
15,
39,
17,
18,
40,
21,
41,
42,
44,
45,
46,
47,
48,
49,
20,
22,
50,
51,
23,
24,
52,
53,
54,
55,
56,
57,
58,
26,
27,
28,
29,
60,
30,
61,
30,
62,
63
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 15,
bottom 14,
below 39,
parity counterclockwise,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 5135, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 57932, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 3, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ 4, 10, 0 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ -5, 10, 0 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ 1077, 10, -4 },
{ -5826, 10, -4 },
{ 8923, 10, -4 },
{ 15826, 10, -4 },
{ 15826, 10, -4 },
{ 8923, 10, -4 },
{ -231, 10, -2 },
{ -212, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ -331, 10, -2 },
{ -14631, 10, -4 },
{ -231, 10, -2 },
{ -25369, 10, -4 },
{ -5, 10, -1 },
{ 12, 10, -2 },
{ -5, 10, -1 },
{ -50826, 10, -4 },
{ -43923, 10, -4 },
{ -438, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -39631, 10, -4 },
{ -419, 10, -2 },
{ -50369, 10, -4 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 419, 10, -2 },
{ 662, 10, -2 },
{ 581, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
25,
25,
26,
27,
28,
29
},
aid2 {
7,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 591, 10, 0 }
},
{
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 2
},
{
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 8
},
{
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 '00000371F07BB0000400000000000000000000000000000000003C40
00000000000000010000001E02100000000D2AC1902432C083C000008800255250008200002107
00088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000
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 "N-[(1S)-1-[4-[2-(2-chloroanilino)-2-oxo-ethyl]piperazine-1
-carbonyl]-2-methyl-propyl]-3-methyl-butanamide"
},
{
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 "N-[(2S)-1-[4-[2-(2-chloroanilino)-2-oxoethyl]-1-piperaziny
l]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[4-[2-(2-chloroanilino)-2-oxoethyl
]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-y
l]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[4-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-et
hyl]piperazin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1S)-1-[4-[2-(2-chloroanilino)-2-keto-ethyl]piperazine-
1-carbonyl]-2-methyl-propyl]-3-methyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H33ClN4O3/c1-15(2)13-19(28)25-21(16(3)4)22(30)
27-11-9-26(10-12-27)14-20(29)24-18-8-6-5-7-17(18)23/h5-8,15-16,21H,9-14H2,1-4H
3,(H,24,29)(H,25,28)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KRJQPYWCQMNFNB-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 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 "436.2241186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H33ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(=O)NC(C(C)C)C(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2
Cl"
},
{
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 { 818, 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 "436.2241186"
}
},
count {
heavy-atom 30,
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
}
}
}