PC-Compounds ::= {
{
id {
id cid 67972140
},
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
},
element {
cl,
o,
o,
n,
n,
n,
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
}
},
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,
12,
13,
13,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23
},
aid2 {
21,
14,
15,
7,
9,
14,
15,
16,
40,
11,
18,
41,
8,
15,
24,
10,
17,
25,
12,
26,
27,
16,
28,
29,
13,
14,
30,
13,
31,
32,
33,
34,
35,
36,
37,
38,
39,
19,
20,
21,
42,
22,
43,
23,
23,
44,
45
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 15,
bottom 8,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 17,
bottom 10,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 13,
bottom 14,
below 30,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 3732, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 4, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -169, 10, -2 },
{ -188, 10, -2 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ 112, 10, -2 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -4475, 10, -3 },
{ -4475, 10, -3 },
{ -25369, 10, -4 },
{ -169, 10, -2 },
{ -14631, 10, -4 },
{ -381, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
11,
18,
18,
19,
20,
21,
22
},
aid2 {
4,
17,
6,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 459, 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 3
},
{
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 3
},
{
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 '00000371E07B30000400000000000000000000000000000000003C58
80000000000000010000001E02100000000D2AC1902432C083C000008800255250008200002107
00088881886688086032C193B1942008609600C8C8071801000A00000000020000000000000004
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 "3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-2-oxo-3-piperidyl]
piperidin-2-one"
},
{
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 "3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-2-oxo-3-piperidiny
l]-2-piperidinone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-2-ox
opiperidin-3-yl]piperidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-2-oxopiperidin-3-y
l]piperidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3-chlorophenyl)amino]-1-[(3R,4S)-4-methyl-2-oxidanylid
ene-piperidin-3-yl]piperidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(3-chloroanilino)-1-[(3R,4S)-2-keto-4-methyl-3-piperidyl
]-2-piperidone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H22ClN3O2/c1-11-7-8-19-16(22)15(11)21-9-3-6-14
(17(21)23)20-13-5-2-4-12(18)10-13/h2,4-5,10-11,14-15,20H,3,6-9H2,1H3,(H,19,22)
/t11-,14?,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NCRVNWBBSYALKN-AXWJTWPOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 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 "335.1400546"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H22ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCNC(=O)C1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl"
},
{
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]1CCNC(=O)[C@@H]1N2CCCC(C2=O)NC3=CC(=CC=C3)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 { 614, 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 "335.1400546"
}
},
count {
heavy-atom 23,
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
}
}
}