PC-Compounds ::= {
{
id {
id cid 56642927
},
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,
46,
47,
48
},
element {
cl,
o,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
48,
22,
26,
10,
11,
13,
5,
19,
23,
39,
9,
23,
24,
8,
23,
24,
46,
47,
12,
15,
14,
16,
14,
19,
17,
18,
27,
28,
29,
30,
31,
32,
33,
20,
34,
21,
35,
36,
22,
37,
22,
38,
25,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 5,
right 19,
rtop 12,
rbottom 36,
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,
45,
46,
47,
48
},
conformers {
{
x {
{ 66995, 10, -4 },
{ 23497, 10, -4 },
{ 23497, 10, -4 },
{ 16687, 10, -4 },
{ 10809, 10, -4 },
{ 24658, 10, -4 },
{ 9876, 10, -4 },
{ 16568, 10, -4 },
{ 32089, 10, -4 },
{ 15407, 10, -4 },
{ 31588, 10, -4 },
{ 18497, 10, -4 },
{ 23497, 10, -4 },
{ 28497, 10, -4 },
{ 5897, 10, -4 },
{ 41098, 10, -4 },
{ 14837, 10, -4 },
{ 32158, 10, -4 },
{ 12619, 10, -4 },
{ 14837, 10, -4 },
{ 32158, 10, -4 },
{ 23497, 10, -4 },
{ 14876, 10, -4 },
{ 25703, 10, -4 },
{ 34363, 10, -4 },
{ 32158, 10, -4 },
{ 32142, 10, -4 },
{ 3981, 10, -4 },
{ 0, 10, 0 },
{ 7812, 10, -4 },
{ 39182, 10, -4 },
{ 46995, 10, -4 },
{ 43014, 10, -4 },
{ 9468, 10, -4 },
{ 37527, 10, -4 },
{ 6453, 10, -4 },
{ 9468, 10, -4 },
{ 37527, 10, -4 },
{ 4643, 10, -4 },
{ 37463, 10, -4 },
{ 39733, 10, -4 },
{ 31263, 10, -4 },
{ 29058, 10, -4 },
{ 37527, 10, -4 },
{ 35258, 10, -4 },
{ 37986, 10, -4 },
{ 308, 10, -2 },
{ 76995, 10, -4 }
},
y {
{ 58801, 10, -4 },
{ 10369, 10, -4 },
{ 50369, 10, -4 },
{ 82983, 10, -4 },
{ 91074, 10, -4 },
{ 102288, 10, -4 },
{ 108869, 10, -4 },
{ 116301, 10, -4 },
{ 95597, 10, -4 },
{ 56247, 10, -4 },
{ 56247, 10, -4 },
{ 65758, 10, -4 },
{ 40369, 10, -4 },
{ 65758, 10, -4 },
{ 53157, 10, -4 },
{ 53157, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 73848, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 100209, 10, -4 },
{ 112233, 10, -4 },
{ 117233, 10, -4 },
{ 5369, 10, -4 },
{ 70774, 10, -4 },
{ 59054, 10, -4 },
{ 51241, 10, -4 },
{ 4726, 10, -3 },
{ 4726, 10, -3 },
{ 51241, 10, -4 },
{ 59054, 10, -4 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 732, 10, -2 },
{ 22269, 10, -4 },
{ 22269, 10, -4 },
{ 90426, 10, -4 },
{ 111864, 10, -4 },
{ 120333, 10, -4 },
{ 122603, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 97513, 10, -4 },
{ 89532, 10, -4 },
{ 58801, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
7,
8,
10,
11,
12,
13,
13,
17,
18,
20,
21
},
aid2 {
10,
11,
23,
24,
8,
23,
24,
12,
14,
14,
17,
18,
20,
21,
22,
22
}
}
}
}
}
},
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 { 454, 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 5
},
{
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 '00000371E07BA000040000000000000000000000000162C000003000
0000000000000001F000001E00180000000C0CC19F0633D6976E1400A2033663640092882B2122
A01DB820366C988C2EE2C4B99B84302874C813C8E807B040000E00400000000000000080000000
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 "N3-[(E)-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]meth
yleneamino]-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)-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]methy
lideneamino]-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)-[1-(4-methoxyphenyl)-2,5-dimethylpy
rrol-3-yl]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)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]meth
ylideneamino]-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)-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]meth
ylideneamino]-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)-[1-(4-methoxyph
enyl)-2,5-dimethyl-pyrrol-3-yl]methyleneamino]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/C17H21N7O.ClH/c1-11-9-14(10-19-21-17-22-20-13(3)2
4(17)18)12(2)23(11)15-5-7-16(25-4)8-6-15;/h5-10H,18H2,1-4H3,(H,21,22);1H/b19-1
0+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HLEXGRQCMRJUOH-ZIOFAICLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.1574360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H22ClN7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C=NNC3=NN=C(N3N)C.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=CC(=C(N1C2=CC=C(C=C2)OC)C)/C=N/NC3=NN=C(N3N)C.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 { 953, 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 "375.1574360"
}
},
count {
heavy-atom 26,
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
}
}
}