PC-Compounds ::= {
{
id {
id cid 11374229
},
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,
49,
50,
51,
52,
53
},
element {
cl,
s,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
27,
27,
27,
29,
29,
29
},
aid2 {
26,
19,
27,
10,
10,
12,
28,
28,
14,
15,
17,
16,
17,
10,
17,
36,
21,
26,
25,
28,
29,
50,
16,
30,
31,
18,
32,
33,
34,
35,
20,
21,
22,
23,
25,
24,
37,
38,
39,
40,
41,
42,
43,
44,
26,
45,
46,
47,
48,
49,
51,
52,
53
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop -1,
lbottom 5,
right 25,
rtop 19,
rbottom 46,
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,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 4281, 10, -4 },
{ 1403, 10, -3 },
{ 70387, 10, -4 },
{ 75739, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 47583, 10, -4 },
{ 6341, 10, -3 },
{ 58797, 10, -4 },
{ 68308, 10, -4 },
{ 21602, 10, -4 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 48628, 10, -4 },
{ 38922, 10, -4 },
{ 5841, 10, -3 },
{ 56718, 10, -4 },
{ 30262, 10, -4 },
{ 2269, 10, -3 },
{ 21602, 10, -4 },
{ 30262, 10, -4 },
{ 1769, 10, -3 },
{ 2769, 10, -3 },
{ 12942, 10, -4 },
{ 3135, 10, -3 },
{ 12942, 10, -4 },
{ 5369, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 42428, 10, -4 },
{ 4798, 10, -3 },
{ 42908, 10, -4 },
{ 34937, 10, -4 },
{ 56494, 10, -4 },
{ 64074, 10, -4 },
{ 5419, 10, -3 },
{ 21602, 10, -4 },
{ 35632, 10, -4 },
{ 23059, 10, -4 },
{ 1459, 10, -3 },
{ 1232, 10, -3 },
{ 2232, 10, -3 },
{ 3079, 10, -3 },
{ 33059, 10, -4 },
{ 7572, 10, -4 },
{ 3135, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 65991, 10, -4 },
{ 71551, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 }
},
y {
{ 2921, 10, -4 },
{ 73671, 10, -4 },
{ 44641, 10, -4 },
{ 28169, 10, -4 },
{ 83671, 10, -4 },
{ 68671, 10, -4 },
{ 17921, 10, -4 },
{ 14557, 10, -4 },
{ 3177, 10, -3 },
{ 3486, 10, -3 },
{ 2921, 10, -4 },
{ 78671, 10, -4 },
{ 83671, 10, -4 },
{ 7976, 10, -4 },
{ 22921, 10, -4 },
{ 5897, 10, -4 },
{ 21988, 10, -4 },
{ 17921, 10, -4 },
{ 78671, 10, -4 },
{ 22921, 10, -4 },
{ 7921, 10, -4 },
{ 87331, 10, -4 },
{ 70011, 10, -4 },
{ 17921, 10, -4 },
{ 83671, 10, -4 },
{ 7921, 10, -4 },
{ 78671, 10, -4 },
{ 78671, 10, -4 },
{ 78671, 10, -4 },
{ 7976, 10, -4 },
{ 181, 10, -3 },
{ 2767, 10, -3 },
{ 2767, 10, -3 },
{ 0, 10, 0 },
{ 3375, 10, -4 },
{ 35918, 10, -4 },
{ 29121, 10, -4 },
{ 4821, 10, -4 },
{ 90431, 10, -4 },
{ 92701, 10, -4 },
{ 84231, 10, -4 },
{ 66911, 10, -4 },
{ 64641, 10, -4 },
{ 73111, 10, -4 },
{ 21021, 10, -4 },
{ 89871, 10, -4 },
{ 8404, 10, -3 },
{ 81771, 10, -4 },
{ 73302, 10, -4 },
{ 89871, 10, -4 },
{ 73302, 10, -4 },
{ 75571, 10, -4 },
{ 8404, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
18,
18,
20,
24
},
aid2 {
21,
26,
20,
21,
24,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 499, 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 8
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB8004400000000000000000000000001000000002C00
00000000000000018000001E061C0000000C02C15A24BF8893FA5008A90230677D008280213107
300DD8A03866998860E2C1DB91942008608202C8C8061000000C00000000000000000000000000
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 "N-[1-[(6-chloro-3-pyridyl)methyl]-4,5-dihydroimidazol-2-yl
]nitramide;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate"
},
{
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 "N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-
yl]nitramide;N-methylcarbamic acid
[(E)-[2-methyl-2-(methylthio)propylidene]amino] ester"
},
{
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 "N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimid
azol-2-yl]nitramide;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino]
N-methylcarbamate"
},
{
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 "N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-
yl]nitramide;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino]
N-methylcarbamate"
},
{
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 "N-[1-[(6-chloranylpyridin-3-yl)methyl]-4,5-dihydroimidazol
-2-yl]nitramide;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino]
N-methylcarbamate"
},
{
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 "N-[1-[(6-chloro-3-pyridyl)methyl]-2-imidazolin-2-yl]nitram
ide;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H10ClN5O2.C7H14N2O2S/c10-8-2-1-7(5-12-8)6-14-4-
3-11-9(14)13-15(16)17;1-7(2,12-4)5-9-11-6(10)8-3/h1-2,5H,3-4,6H2,(H,11,13);5H,
1-4H3,(H,8,10)/b;9-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VOZHNTZGDINTKN-DTDKZNDQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.1299011"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H24ClN7O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C=NOC(=O)NC)SC.C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C
2)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(/C=N/OC(=O)NC)SC.C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C
=C2)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 { 162, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.1299011"
}
},
count {
heavy-atom 29,
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
}
}
}