PC-Compounds ::= {
{
id {
id cid 56642923
},
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
},
element {
cl,
cl,
cl,
o,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
22,
23,
24,
24,
25,
27,
27,
27
},
aid2 {
23,
26,
44,
11,
13,
10,
21,
22,
7,
21,
38,
25,
9,
21,
22,
42,
43,
12,
28,
29,
16,
17,
15,
18,
15,
19,
25,
30,
23,
31,
24,
32,
20,
33,
20,
34,
35,
27,
26,
26,
36,
37,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 25,
rtop 14,
rbottom 37,
parity same,
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,
38,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 0, 10, 0 },
{ 64641, 10, -4 },
{ 100327, 10, -4 },
{ 90622, 10, -4 },
{ 90622, 10, -4 },
{ 108417, 10, -4 },
{ 115109, 10, -4 },
{ 92896, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 110109, 10, -4 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 81962, 10, -4 },
{ 3866, 10, -3 },
{ 114176, 10, -4 },
{ 66762, 10, -4 },
{ 70747, 10, -4 },
{ 67932, 10, -4 },
{ 4732, 10, -3 },
{ 6135, 10, -3 },
{ 81962, 10, -4 },
{ 95991, 10, -4 },
{ 95991, 10, -4 },
{ 4732, 10, -3 },
{ 76592, 10, -4 },
{ 85252, 10, -4 },
{ 11984, 10, -3 },
{ 116698, 10, -4 },
{ 108512, 10, -4 },
{ 94185, 10, -4 },
{ 86999, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 54012, 10, -4 },
{ 362, 10, -2 },
{ 96145, 10, -4 },
{ 812, 10, -2 },
{ 712, 10, -2 },
{ 82133, 10, -4 },
{ 89564, 10, -4 },
{ 102837, 10, -4 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 862, 10, -2 },
{ 98224, 10, -4 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 662, 10, -2 },
{ 112, 10, -2 },
{ 10736, 10, -3 },
{ 20374, 10, -4 },
{ 27277, 10, -4 },
{ 543, 10, -2 },
{ 324, 10, -2 },
{ 81, 10, -2 },
{ 3, 10, 0 },
{ 543, 10, -2 },
{ 381, 10, -2 },
{ 0, 10, 0 },
{ 693, 10, -2 },
{ 843, 10, -2 },
{ 104838, 10, -4 },
{ 113024, 10, -4 },
{ 109882, 10, -4 },
{ 108901, 10, -4 },
{ 100921, 10, -4 },
{ 54012, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
12,
12,
13,
13,
14,
14,
16,
17,
18,
19,
23,
24
},
aid2 {
21,
22,
9,
21,
22,
16,
17,
15,
18,
15,
19,
23,
24,
20,
20,
26,
26
}
}
}
}
}
},
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 { 471, 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 6
},
{
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 3
},
{
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 6
},
{
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 '00000371E07BA0000600000000000000000000000001600000003060
0000000000000001D000001E02180000000C06E19B263316866A1400A2023263240012880B2025
A01DAA40360A988C2EA2853B1A823820B4C81308A80780C0300E04000120000000040800024000
000008000000000000'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 "N3-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methyleneam
ino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "N3-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene
amino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phe
nyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methyliden
eamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "N3-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene
amino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[3-(3,4-dichlor
obenzyl)oxybenzylidene]amino]amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H16Cl2N6O.ClH/c1-11-22-24-17(25(11)20)23-21-9-
12-3-2-4-14(7-12)26-10-13-5-6-15(18)16(19)8-13;/h2-9H,10,20H2,1H3,(H,23,24);1H
/b21-9+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZHOWYGHZCHBCEC-CSFJJMQLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.052942"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17Cl3N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN=C(N1N)NN=CC2=CC(=CC=C2)OCC3=CC(=C(C=C3)Cl)Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN=C(N1N)N/N=C/C2=CC(=CC=C2)OCC3=CC(=C(C=C3)Cl)Cl.Cl"
},
{
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 { 904, 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 "426.052942"
}
},
count {
heavy-atom 27,
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 2,
tautomers -1
}
}
}