PC-Compounds ::= {
{
id {
id cid 71819
},
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
},
element {
cl,
cl,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 6,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26
},
aid2 {
20,
20,
17,
21,
16,
38,
15,
9,
9,
10,
12,
15,
24,
11,
27,
28,
13,
14,
16,
29,
30,
18,
31,
19,
32,
20,
33,
34,
18,
19,
35,
36,
37,
22,
23,
25,
39,
26,
40,
25,
26,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 80622, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 35, 10, -1 },
{ 5, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 338, 10, -2 },
{ 231, 10, -2 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -462, 10, -2 },
{ -219, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
14,
17,
17,
21,
21,
22,
23,
24,
24
},
aid2 {
13,
14,
18,
19,
18,
19,
22,
23,
25,
26,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 459, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B38000600000000000000000000000000000000003060
00000000000000014000001E02040800000C0FE198C630C6831046008902255253008208002022
002888000E6C8A4E362284B19BC63828E4C61198E807B0D0020E20400000000000004080000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,2-dichloro-N-(2-hydroxyethyl)-N-[[4-(4-nitrophenoxy)phen
yl]methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,2-dichloro-N-(2-hydroxyethyl)-N-[[4-(4-nitrophenoxy)phen
yl]methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,2-dichloro-N-(2-hydroxyethyl)-N-[[4-(4-nit
rophenoxy)phenyl]methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,2-dichloro-N-(2-hydroxyethyl)-N-[[4-(4-nitrophenoxy)phen
yl]methyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,2-bis(chloranyl)-N-(2-hydroxyethyl)-N-[[4-(4-nitrophenox
y)phenyl]methyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,2-dichloro-N-(2-hydroxyethyl)-N-[4-(4-nitrophenoxy)benzy
l]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-
5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ODCUSWJXZDHLKV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "398.0436270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H16Cl2N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1CN(CCO)C(=O)C(Cl)Cl)OC2=CC=C(C=C2)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1CN(CCO)C(=O)C(Cl)Cl)OC2=CC=C(C=C2)[N+](=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 956, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "398.0436270"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}