PC-Compounds ::= {
{
id {
id cid 70189566
},
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 {
cl,
cl,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36
},
aid2 {
29,
31,
23,
25,
11,
13,
16,
12,
14,
17,
23,
27,
65,
25,
28,
66,
37,
73,
74,
38,
75,
76,
12,
23,
39,
25,
40,
18,
24,
41,
15,
42,
43,
19,
26,
44,
21,
45,
46,
20,
47,
48,
22,
49,
50,
20,
51,
52,
53,
54,
22,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
29,
30,
31,
32,
33,
34,
67,
35,
36,
68,
37,
69,
37,
70,
38,
71,
38,
72
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 12,
bottom 23,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 25,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 18,
bottom 24,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 19,
bottom 26,
below 44,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 23661, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 33044, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 45981, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 18292, 10, -4 },
{ 20562, 10, -4 },
{ 29031, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 3112, 10, -3 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 89282, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 111972, 10, -4 },
{ 106603, 10, -4 }
},
y {
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ -345, 10, -3 },
{ 1655, 10, -3 },
{ -4345, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ 1155, 10, -3 },
{ 3155, 10, -3 },
{ 4155, 10, -3 },
{ 2655, 10, -3 },
{ 3155, 10, -3 },
{ 1655, 10, -3 },
{ 4655, 10, -3 },
{ 4155, 10, -3 },
{ 3155, 10, -3 },
{ 2655, 10, -3 },
{ 155, 10, -3 },
{ 2889, 10, -4 },
{ 1155, 10, -3 },
{ 4655, 10, -3 },
{ -1345, 10, -3 },
{ 1155, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ 155, 10, -3 },
{ 1655, 10, -3 },
{ -2845, 10, -3 },
{ -2845, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ -3345, 10, -3 },
{ 155, 10, -3 },
{ 845, 10, -3 },
{ 1965, 10, -3 },
{ 7166, 10, -4 },
{ 32627, 10, -4 },
{ 25724, 10, -4 },
{ 4775, 10, -3 },
{ 25473, 10, -4 },
{ 32376, 10, -4 },
{ 25724, 10, -4 },
{ 32627, 10, -4 },
{ 17627, 10, -4 },
{ 10724, 10, -4 },
{ 513, 10, -2 },
{ 513, 10, -2 },
{ 40473, 10, -4 },
{ 47376, 10, -4 },
{ 363, 10, -2 },
{ 363, 10, -2 },
{ 32376, 10, -4 },
{ 25473, 10, -4 },
{ 5989, 10, -4 },
{ -248, 10, -3 },
{ -21, 10, -3 },
{ 51919, 10, -4 },
{ 4965, 10, -3 },
{ 41181, 10, -4 },
{ -345, 10, -3 },
{ 2275, 10, -3 },
{ -1535, 10, -3 },
{ 2275, 10, -3 },
{ -3155, 10, -3 },
{ -3155, 10, -3 },
{ -965, 10, -3 },
{ 1465, 10, -3 },
{ -4655, 10, -3 },
{ -4655, 10, -3 },
{ -35, 10, -3 },
{ -965, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
15,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
35,
36
},
aid2 {
23,
25,
24,
26,
29,
30,
31,
32,
33,
34,
35,
36,
37,
37,
38,
38
}
}
}
}
}
},
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 { 805, 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 6
},
{
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 4
},
{
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 7
},
{
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 '00000371F07BB0000600000000000000000000000000000000003C78
81000000000000014000001E02100000000D2AC1902432C083C000008800255250008200002107
0008880188668808603AC1D3B1D42008609400C8C8071500000C00008000020000100001000004
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,N
'-bis(4-amino-2-chloro-phenyl)-2-(2-methyl-1-piperidyl)-3-(3-methyl-1-piperidy
l)butanediamide"
},
{
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,N
'-bis(4-amino-2-chlorophenyl)-2-(2-methyl-1-piperidinyl)-3-(3-methyl-1-piperid
inyl)butanediamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N'-bis(4-amino-2-chlorophenyl)-2-(2-m
ethylpiperidin-1-yl)-3-(3-methylpiperidin-1-yl)butanediamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N
'-bis(4-amino-2-chlorophenyl)-2-(2-methylpiperidin-1-yl)-3-(3-methylpiperidin-
1-yl)butanediamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N
'-bis(4-azanyl-2-chloranyl-phenyl)-2-(2-methylpiperidin-1-yl)-3-(3-methylpiper
idin-1-yl)butanediamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N
'-bis(4-amino-2-chloro-phenyl)-2-(2-methylpiperidino)-3-(3-methylpiperidino)su
ccinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H38Cl2N6O2/c1-17-6-5-12-35(16-17)25(27(37)33-2
3-10-8-19(31)14-21(23)29)26(36-13-4-3-7-18(36)2)28(38)34-24-11-9-20(32)15-22(2
4)30/h8-11,14-15,17-18,25-26H,3-7,12-13,16,31-32H2,1-2H3,(H,33,37)(H,34,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JZTHXJGXXKXQSI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 46, 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 "560.2433299"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H38Cl2N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "561.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCCN(C1)C(C(C(=O)NC2=C(C=C(C=C2)N)Cl)N3CCCCC3C)C(=O)NC4
=C(C=C(C=C4)N)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCCN(C1)C(C(C(=O)NC2=C(C=C(C=C2)N)Cl)N3CCCCC3C)C(=O)NC4
=C(C=C(C=C4)N)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 { 117, 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 "560.2433299"
}
},
count {
heavy-atom 38,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}