PC-Compounds ::= {
{
id {
id cid 67986288
},
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
},
element {
cl,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
27,
16,
19,
21,
19,
8,
13,
16,
10,
12,
19,
14,
20,
48,
9,
10,
30,
11,
17,
31,
32,
33,
12,
34,
35,
36,
37,
15,
38,
39,
16,
18,
40,
18,
41,
42,
43,
44,
45,
46,
47,
25,
26,
22,
23,
24,
49,
50,
51,
52,
53,
54,
55,
56,
57,
27,
58,
28,
59,
29,
29,
60,
61
},
order {
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 10,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 17,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 16,
bottom 18,
below 40,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 3732, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 23291, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 61592, 10, -4 },
{ 63862, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 80062, 10, -4 },
{ 71592, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 5183, 10, -3 },
{ 183, 10, -3 },
{ -3817, 10, -3 },
{ -2317, 10, -3 },
{ 183, 10, -3 },
{ -2317, 10, -3 },
{ 2183, 10, -3 },
{ -817, 10, -3 },
{ -1317, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ -817, 10, -3 },
{ 2183, 10, -3 },
{ -2817, 10, -3 },
{ 3183, 10, -3 },
{ -4317, 10, -3 },
{ -4817, 10, -3 },
{ -5183, 10, -3 },
{ -3451, 10, -3 },
{ 3683, 10, -3 },
{ 3683, 10, -3 },
{ 4683, 10, -3 },
{ 4683, 10, -3 },
{ 5183, 10, -3 },
{ -507, 10, -3 },
{ -697, 10, -3 },
{ -14246, 10, -4 },
{ -7344, 10, -4 },
{ -22093, 10, -4 },
{ -28996, 10, -4 },
{ -32919, 10, -4 },
{ -32919, 10, -4 },
{ 1004, 10, -4 },
{ 7907, 10, -4 },
{ 2303, 10, -3 },
{ 15754, 10, -4 },
{ 22656, 10, -4 },
{ -2801, 10, -4 },
{ -507, 10, -3 },
{ -13539, 10, -4 },
{ 2658, 10, -3 },
{ 2658, 10, -3 },
{ 1873, 10, -3 },
{ -53539, 10, -4 },
{ -5127, 10, -3 },
{ -428, 10, -2 },
{ -4873, 10, -3 },
{ -572, 10, -2 },
{ -5493, 10, -3 },
{ -3761, 10, -3 },
{ -2914, 10, -3 },
{ -3141, 10, -3 },
{ 3373, 10, -3 },
{ 3373, 10, -3 },
{ 4993, 10, -3 },
{ 5803, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
14,
20,
20,
25,
26,
27,
28
},
aid2 {
5,
17,
7,
25,
26,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 594, 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 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 5
},
{
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 '00000371F07B30000400000000000000000000000000000000003C58
80000000000000010000001E02100000000D6EC1902432C883C004008800255258008200002107
00088881886688086032C193B19C2008609600C8C8071801000A00000000020000000000000004
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 "tert-butyl
(3R,4S)-3-[3-(3-chloroanilino)-2-oxo-1-piperidyl]-4-methyl-piperidine-1-carbo
xylate"
},
{
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 "(3R,4S)-3-[3-(3-chloroanilino)-2-oxo-1-piperidinyl]-4-meth
yl-1-piperidinecarboxylic acid tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(3R,4S)-3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpip
eridine-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(3R,4S)-3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpiperidine-1-carb
oxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(3R,4S)-3-[3-[(3-chlorophenyl)amino]-2-oxidanylidene-piperidin-1-yl]-4-methyl
-piperidine-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4S)-3-[3-(3-chloroanilino)-2-keto-piperidino]-4-methyl
-piperidine-1-carboxylic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H32ClN3O3/c1-15-10-12-25(21(28)29-22(2,3)4)14-
19(15)26-11-6-9-18(20(26)27)24-17-8-5-7-16(23)13-17/h5,7-8,13,15,18-19,24H,6,9
-12,14H2,1-4H3/t15-,18?,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ATQJEGZFNIMOEB-GZMMRYBBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 45, 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 "421.2132196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H32ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCN(CC1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl)C(=O)OC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1CCN(C[C@@H]1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl)C(=O)OC(C)
(C)C"
},
{
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 { 619, 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 "421.2132196"
}
},
count {
heavy-atom 29,
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
}
}
}