PC-Compounds ::= {
{
id {
id cid 70679350
},
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
},
element {
cl,
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,
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,
4,
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,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
22,
18,
19,
8,
9,
14,
12,
15,
49,
13,
18,
20,
19,
21,
50,
10,
12,
31,
13,
16,
17,
11,
32,
33,
15,
19,
34,
35,
36,
37,
38,
18,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
22,
23,
24,
51,
52,
26,
27,
53,
25,
54,
55,
29,
30,
56,
28,
57,
28,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 12,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 19,
below 34,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 44641, 10, -4 },
{ 49641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 54641, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 44641, 10, -4 },
{ 38441, 10, -4 },
{ 44641, 10, -4 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 49272, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 4, 10, 0 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ 634, 10, -3 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ -5, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ 31, 10, -2 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ -212, 10, -2 },
{ -6077, 10, -4 },
{ 826, 10, -4 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ 212, 10, -2 },
{ 15, 10, -1 },
{ 88, 10, -2 },
{ 944, 10, -3 },
{ 97, 10, -3 },
{ 324, 10, -3 },
{ -181, 10, -2 },
{ -331, 10, -2 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ 419, 10, -2 },
{ -50826, 10, -4 },
{ -43923, 10, -4 },
{ -438, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 662, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -39631, 10, -4 },
{ -419, 10, -2 },
{ -50369, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
11,
20,
20,
22,
23,
26,
27
},
aid2 {
4,
19,
22,
23,
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 { 612, 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 '00000371F07BB0000400000000000000000000000000000000003C58
80000000000000010000001E02100000000DAAC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071C01000C00000000000000100000000000
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 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin
-1-yl]-N-isopentyl-piperidine-3-carboxamide"
},
{
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,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperaz
inyl]-N-(3-methylbutyl)-3-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5
-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-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,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-
1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene
-piperazin-1-yl]-N-(3-methylbutyl)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,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazi
no]-N-isoamyl-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/C23H35ClN4O2/c1-16(2)9-10-26-22(30)17-11-18(13-25
-12-17)28-14-21(29)27(15-23(28,3)4)20-8-6-5-7-19(20)24/h5-8,16-18,25H,9-15H2,1
-4H3,(H,26,30)/t17-,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OIPASSZLGANZOF-ZWKOTPCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "434.2448541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H35ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCNC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=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(C)CCNC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)C3=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 { 647, 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 "434.2448541"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}