PC-Compounds ::= {
{
id {
id cid 70418256
},
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
},
element {
cl,
cl,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
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,
17,
17,
18,
19,
20,
20,
21,
21,
22
},
aid2 {
18,
19,
15,
16,
9,
11,
14,
10,
12,
29,
15,
35,
36,
16,
17,
37,
10,
13,
23,
15,
24,
12,
25,
26,
27,
28,
32,
33,
34,
16,
30,
31,
18,
19,
20,
21,
22,
38,
22,
39,
40
},
order {
single,
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,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 13,
bottom 10,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 15,
bottom 9,
below 24,
parity counterclockwise,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 45981, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 49272, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 }
},
y {
{ -3905, 10, -3 },
{ -905, 10, -3 },
{ 2095, 10, -3 },
{ -405, 10, -3 },
{ 595, 10, -3 },
{ 2595, 10, -3 },
{ 3595, 10, -3 },
{ -1905, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 595, 10, -3 },
{ -405, 10, -3 },
{ 2595, 10, -3 },
{ -905, 10, -3 },
{ -2405, 10, -3 },
{ -3405, 10, -3 },
{ -1905, 10, -3 },
{ -3905, 10, -3 },
{ -2405, 10, -3 },
{ -3405, 10, -3 },
{ 475, 10, -3 },
{ 2715, 10, -3 },
{ 5124, 10, -4 },
{ 12027, 10, -4 },
{ 19873, 10, -4 },
{ 26776, 10, -4 },
{ 3215, 10, -3 },
{ -2973, 10, -4 },
{ -9876, 10, -4 },
{ 11319, 10, -4 },
{ 285, 10, -3 },
{ 581, 10, -4 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ -2215, 10, -3 },
{ -4525, 10, -3 },
{ -2095, 10, -3 },
{ -3715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
17,
17,
18,
19,
20,
21
},
aid2 {
13,
15,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 414, 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 3
},
{
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 4
},
{
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 '00000371E073B0000600000000000000000000000000000000003C40
00000000000000010000001E0210000000082AC1902432C083C000008800255250008200002105
0008888188468808603AC1D3B1D42008609400C8C8071000000000000000008000100000000001
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 "(2R,3S)-4-[2-(2,6-dichloroanilino)-2-oxo-ethyl]-3-methyl-p
iperazine-2-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 "(2R,3S)-4-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-methyl-2-
piperazinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S)-4-[2-(2,6-dichloroanilino)-2-oxoethy
l]-3-methylpiperazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S)-4-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-methylpip
erazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S)-4-[2-[[2,6-bis(chloranyl)phenyl]amino]-2-oxidanyli
dene-ethyl]-3-methyl-piperazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S)-4-[2-(2,6-dichloroanilino)-2-keto-ethyl]-3-methyl-
piperazine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H18Cl2N4O2/c1-8-12(14(17)22)18-5-6-20(8)7-11(2
1)19-13-9(15)3-2-4-10(13)16/h2-4,8,12,18H,5-7H2,1H3,(H2,17,22)(H,19,21)/t8-,12
+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UVLHPUXZUGUGBY-QPUJVOFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 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 "344.0806812"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H18Cl2N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "345.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(NCCN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N"
},
{
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]1[C@@H](NCCN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N"
},
{
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 { 875, 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 "344.0806812"
}
},
count {
heavy-atom 22,
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
}
}
}