PC-Compounds ::= {
{
id {
id cid 56642859
},
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
},
element {
i,
s,
o,
o,
n,
n,
n,
n,
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
},
charge {
{
aid 3,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19
},
aid2 {
34,
17,
19,
5,
5,
10,
7,
17,
30,
15,
16,
17,
11,
12,
15,
13,
14,
13,
20,
14,
21,
22,
23,
24,
18,
25,
26,
27,
28,
29,
31,
32,
33
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 15,
rtop 9,
rbottom 24,
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
},
conformers {
{
x {
{ 7404, 10, -3 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 4621, 10, -3 },
{ 4001, 10, -3 },
{ 3381, 10, -3 },
{ 1732, 10, -3 },
{ 51771, 10, -4 },
{ 5404, 10, -3 },
{ 45571, 10, -4 },
{ 8404, 10, -3 }
},
y {
{ 456, 10, -2 },
{ 6, 10, 0 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 5, 10, -1 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 75, 10, -1 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45, 10, -1 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 9, 10, 0 },
{ 65, 10, -1 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 481, 10, -2 },
{ 74174, 10, -4 },
{ 81077, 10, -4 },
{ 9, 10, 0 },
{ 962, 10, -2 },
{ 9, 10, 0 },
{ 631, 10, -2 },
{ 59631, 10, -4 },
{ 681, 10, -2 },
{ 70369, 10, -4 },
{ 456, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
12
},
aid2 {
11,
12,
13,
14,
13,
14
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 32, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C073B0004002000000000000000000000000000000003000
00000000000000010000001C041C0000000C08C11804B3C082724008A102346367009210016002
0028880020649A0820A280919180200060880008C8071080000E08000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-ethyl-2-methyl-1-[(E)-(4-nitrophenyl)methyleneamino]isot
hiourea;hydroiodide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioic acid methyl
ester;hydroiodide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
N'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]car
bamimidothioate;hydroiodide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl N
'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl N
'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-ethyl-2-methyl-1-[(E)-(4-nitrobenzylidene)amino]isothiou
rea;hydroiodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C11H14N4O2S.HI/c1-3-12-11(18-2)14-13-8-9-4-6-10(7
-5-9)15(16)17;/h4-8H,3H2,1-2H3,(H,12,14);1H/b13-8+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XWHYRSIAINLKSU-FNXZNAJJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.99604"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C11H15IN4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN=C(NN=CC1=CC=C(C=C1)[N+](=O)[O-])SC.I"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN=C(N/N=C/C1=CC=C(C=C1)[N+](=O)[O-])SC.I"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 108, 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 "393.99604"
}
},
count {
heavy-atom 19,
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
}
}
}