PC-Compounds ::= {
{
id {
id cid 71462969
},
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,
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,
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,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32
},
aid2 {
25,
14,
20,
21,
9,
14,
17,
13,
16,
45,
15,
20,
22,
21,
23,
52,
15,
18,
19,
11,
13,
14,
33,
12,
34,
35,
16,
21,
36,
37,
38,
39,
40,
41,
42,
20,
43,
44,
46,
47,
48,
49,
50,
51,
25,
26,
24,
53,
54,
27,
55,
56,
28,
29,
57,
30,
31,
58,
32,
59,
32,
60,
61,
62,
63,
64,
65,
66,
67
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 21,
below 36,
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,
66,
67
},
conformers {
{
x {
{ 55981, 10, -4 },
{ 3, 10, 0 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 41215, 10, -4 },
{ 452, 10, -2 },
{ 6135, 10, -3 },
{ 59966, 10, -4 },
{ 51996, 10, -4 },
{ 2788, 10, -3 },
{ 23894, 10, -4 },
{ 66762, 10, -4 },
{ 70747, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 7001, 10, -3 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 19631, 10, -4 },
{ 219, 10, -2 },
{ 30369, 10, -4 },
{ 7001, 10, -3 },
{ 58535, 10, -4 },
{ 6252, 10, -3 },
{ 79407, 10, -4 },
{ 75422, 10, -4 },
{ 24631, 10, -4 },
{ 73301, 10, -4 },
{ 5269, 10, -3 },
{ 24631, 10, -4 },
{ 78862, 10, -4 },
{ 87331, 10, -4 },
{ 85062, 10, -4 },
{ 61541, 10, -4 },
{ 59272, 10, -4 },
{ 67741, 10, -4 },
{ 3866, 10, -3 }
},
y {
{ 425, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 884, 10, -3 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ -625, 10, -2 },
{ -625, 10, -2 },
{ 625, 10, -2 },
{ 37, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -206, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 6, 10, -2 },
{ 237, 10, -2 },
{ 175, 10, -2 },
{ 113, 10, -2 },
{ 1194, 10, -3 },
{ 347, 10, -3 },
{ 574, 10, -3 },
{ -294, 10, -2 },
{ -41423, 10, -4 },
{ -48326, 10, -4 },
{ -48577, 10, -4 },
{ -41674, 10, -4 },
{ 444, 10, -2 },
{ -637, 10, -2 },
{ 606, 10, -2 },
{ 606, 10, -2 },
{ -67869, 10, -4 },
{ -656, 10, -2 },
{ -57131, 10, -4 },
{ -57131, 10, -4 },
{ -656, 10, -2 },
{ -67869, 10, -4 },
{ 687, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
22,
22,
25,
26,
28,
29
},
aid2 {
14,
21,
25,
26,
28,
29,
32,
32
}
}
}
}
}
},
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 { 699, 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
80000000000000010000001E02100000000D8AC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071803000C00000000000000100000000000
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
e-1-carbonyl]-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-pipera
zinyl]-oxomethyl]-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
-oxopiperazine-1-carbonyl]-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-oxopiperazine
-1-carbonyl]-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]carbonyl-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
ne-1-carbonyl]-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/C24H35ClN4O3/c1-16(2)9-10-27-22(31)17-11-18(13-26
-12-17)23(32)29-14-21(30)28(15-24(29,3)4)20-8-6-5-7-19(20)25/h5-8,16-18,26H,9-
15H2,1-4H3,(H,27,31)/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 "NLJHWBFWYCTFNJ-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 { 25, 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 "462.2397687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H35ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.0"
},
{
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)C(=O)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)C(=O)N2CC(=O)N(CC2(C)C)C3=C
C=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 { 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 "462.2397687"
}
},
count {
heavy-atom 32,
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
}
}
}