PC-Compounds ::= {
{
id {
id cid 56642945
},
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
},
element {
cl,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22
},
aid2 {
23,
8,
10,
4,
11,
26,
9,
6,
10,
17,
10,
12,
13,
9,
17,
14,
15,
16,
18,
24,
19,
25,
27,
28,
29,
21,
30,
22,
31,
32,
20,
33,
20,
34,
35,
23,
36,
23,
37
},
order {
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 3,
right 9,
rtop 14,
rbottom 8,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 6001, 10, -3 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 66592, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 231, 10, -2 },
{ -12, 10, -2 },
{ -81, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ -231, 10, -2 },
{ 12, 10, -2 },
{ -81, 10, -2 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 },
{ -312, 10, -2 },
{ -69, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
7,
7,
8,
11,
11,
12,
13,
15,
16,
18,
19,
21,
22
},
aid2 {
8,
10,
6,
10,
17,
12,
13,
17,
15,
16,
18,
19,
21,
22,
20,
20,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 388, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 4
},
{
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 "2021.05.07"
},
value binary '00000371C07B80000400000000000000000000000000000000003C60
8000000000000001D000001C02180000000C0AC11F243FD0966A1000A2033667640092842F2197
A01D98203076988868A2819B9194A00860980288C8271080000E00004000000000000000800000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylidenea
mino]aniline"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylidenea
mino]aniline"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-
yl)ethylideneamino]aniline"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylidenea
mino]aniline"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloranyl-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylide
neamino]aniline"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4-chlorophenyl)-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethyl
ideneamino]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H14ClN5/c1-12(21-22-15-9-7-14(18)8-10-15)16-11
-19-23-17(20-16)13-5-3-2-4-6-13/h2-11,22H,1H3/b21-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FQQIOGMAYPQNSK-MTJSOVHGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "323.0937732"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H14ClN5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=NNC1=CC=C(C=C1)Cl)C2=CN=NC(=N2)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=N/NC1=CC=C(C=C1)Cl)/C2=CN=NC(=N2)C3=CC=CC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 631, 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 "323.0937732"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}