PC-Compounds ::= {
{
id {
id cid 104973
},
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,
cl,
cl,
n,
n,
n,
n,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
19,
19,
19,
20,
20
},
aid2 {
17,
18,
20,
8,
10,
19,
11,
13,
32,
12,
13,
31,
13,
16,
9,
21,
22,
14,
15,
20,
23,
24,
17,
18,
16,
25,
26,
17,
29,
18,
30,
27,
28,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 47026, 10, -4 },
{ 55116, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 56808, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 61808, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 62472, 10, -4 },
{ 54892, 10, -4 },
{ 65956, 10, -4 },
{ 66823, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 42418, 10, -4 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 1788, 10, -3 },
{ 13894, 10, -4 }
},
y {
{ 15453, 10, -4 },
{ 15453, 10, -4 },
{ -44547, 10, -4 },
{ -19547, 10, -4 },
{ 25453, 10, -4 },
{ 40398, 10, -4 },
{ 26386, 10, -4 },
{ -14547, 10, -4 },
{ -4547, 10, -4 },
{ -29547, 10, -4 },
{ 15453, 10, -4 },
{ 42477, 10, -4 },
{ 30453, 10, -4 },
{ 453, 10, -4 },
{ 453, 10, -4 },
{ 33817, 10, -4 },
{ 10453, 10, -4 },
{ 10453, 10, -4 },
{ -14547, 10, -4 },
{ -34547, 10, -4 },
{ -20373, 10, -4 },
{ -1347, 10, -3 },
{ -35373, 10, -4 },
{ -2847, 10, -3 },
{ 44999, 10, -4 },
{ 48374, 10, -4 },
{ 2921, 10, -3 },
{ 37461, 10, -4 },
{ -2647, 10, -4 },
{ -2647, 10, -4 },
{ 44547, 10, -4 },
{ 28553, 10, -4 },
{ -9178, 10, -4 },
{ -11447, 10, -4 },
{ -19916, 10, -4 },
{ -28721, 10, -4 },
{ -35624, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
11,
14,
15
},
aid2 {
14,
15,
17,
18,
17,
18
}
}
}
}
}
},
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 { 328, 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 2
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07380000600000000000000000000000001000000003000
00000000000000010000001C02100000000C0BC1186433C083C00000A002244264008200012105
00018880084688886022C19B91D42008689002C8C8271080000E08000020008000101000004001
000020000000000000'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 "N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phen
yl]-4,5-dihydro-1H-imidazol-2-amine"
},
{
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 "N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phen
yl]-4,5-dihydro-1H-imidazol-2-amine"
},
{
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 "N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]meth
yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine"
},
{
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 "N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phen
yl]-4,5-dihydro-1H-imidazol-2-amine"
},
{
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 "N-[2,6-bis(chloranyl)-4-[[2-chloroethyl(methyl)amino]methy
l]phenyl]-4,5-dihydro-1H-imidazol-2-amine"
},
{
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-chloroethyl-[3,5-dichloro-4-(2-imidazolin-2-ylamino)benz
yl]-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9
)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XFDVJGKSQRUEEM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.051880"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H17Cl3N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "335.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 397, 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 "334.051880"
}
},
count {
heavy-atom 20,
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
}
}
}