PC-Compounds ::= {
{
id {
id cid 70840256
},
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
},
element {
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35
},
aid2 {
27,
33,
15,
17,
26,
14,
15,
19,
20,
26,
58,
24,
25,
29,
17,
30,
59,
11,
12,
13,
36,
14,
17,
37,
16,
18,
38,
15,
39,
40,
41,
42,
23,
43,
44,
27,
45,
26,
46,
47,
21,
22,
48,
24,
49,
50,
25,
51,
52,
28,
53,
54,
55,
56,
57,
28,
60,
61,
62,
63,
31,
32,
33,
64,
34,
65,
35,
35,
66,
67
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 16,
bottom 18,
below 38,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 646, 10, -2 },
{ 57932, 10, -4 },
{ 77331, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 85991, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 54641, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 57932, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 475, 10, -2 },
{ 425, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -175, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 2175, 10, -3 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 294, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -263, 10, -2 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -48326, 10, -4 },
{ -41423, 10, -4 },
{ 456, 10, -2 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ -5225, 10, -3 },
{ -5225, 10, -3 },
{ -306, 10, -2 },
{ 63, 10, -2 },
{ 537, 10, -2 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
30,
30,
31,
32,
33,
34
},
aid2 {
36,
17,
16,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 856, 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 6
},
{
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 '00000371F07BB0000600000000000000000000000000000000003C58
81000000000000010000001E02100000000D2AC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1942008609600C8C807180B000E80000000020000000000000004
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4S)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophe
nyl)-1-[2-[(1-methyl-4-piperidyl)amino]-2-oxo-ethyl]-6-oxo-piperidine-3-carbox
amide"
},
{
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 "(3S,4S)-4-(3-chloro-1-cyclohexa-2,4-dienyl)-N-(3-chlorophe
nyl)-1-[2-[(1-methyl-4-piperidinyl)amino]-2-oxoethyl]-6-oxo-3-piperidinecarbox
amide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4S)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-
N-(3-chlorophenyl)-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-6-o
xopiperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4S)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophe
nyl)-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-6-oxopiperidine-3-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4S)-4-(3-chloranylcyclohexa-2,4-dien-1-yl)-N-(3-chloro
phenyl)-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxidanylidene-ethyl]-6-oxidanyl
idene-piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4S)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophe
nyl)-6-keto-1-[2-keto-2-[(1-methyl-4-piperidyl)amino]ethyl]nipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H32Cl2N4O3/c1-31-10-8-20(9-11-31)29-24(33)16-3
2-15-23(26(35)30-21-7-3-6-19(28)13-21)22(14-25(32)34)17-4-2-5-18(27)12-17/h2-3
,5-7,12-13,17,20,22-23H,4,8-11,14-16H2,1H3,(H,29,33)(H,30,35)/t17?,22-,23+/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VKPYZVYLHJPKSG-VBMOORDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "518.1851463"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H32Cl2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "519.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC(CC1)NC(=O)CN2CC(C(CC2=O)C3CC=CC(=C3)Cl)C(=O)NC4=CC(
=CC=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC(CC1)NC(=O)CN2C[C@H]([C@@H](CC2=O)C3CC=CC(=C3)Cl)C(=
O)NC4=CC(=CC=C4)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 "518.1851463"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}