PC-Compounds ::= {
{
id {
id cid 10106579
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18
},
aid2 {
5,
12,
6,
9,
11,
7,
10,
27,
11,
12,
11,
8,
10,
19,
8,
9,
20,
21,
22,
23,
24,
25,
26,
13,
14,
15,
16,
28,
17,
29,
18,
30,
18,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 8,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 9,
bottom 8,
below 20,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 55302, 10, -4 },
{ 615, 10, -2 },
{ 91804, 10, -4 },
{ 47457, 10, -4 },
{ 62122, 10, -4 },
{ 75227, 10, -4 },
{ 77815, 10, -4 },
{ 70449, 10, -4 },
{ 5808, 10, -3 },
{ 89216, 10, -4 },
{ 57274, 10, -4 },
{ 46239, 10, -4 },
{ 37492, 10, -4 },
{ 28921, 10, -4 },
{ 37318, 10, -4 },
{ 20175, 10, -4 },
{ 28572, 10, -4 },
{ 2, 10, 0 },
{ 73027, 10, -4 },
{ 80015, 10, -4 },
{ 73627, 10, -4 },
{ 64317, 10, -4 },
{ 56137, 10, -4 },
{ 52222, 10, -4 },
{ 87267, 10, -4 },
{ 95156, 10, -4 },
{ 97174, 10, -4 },
{ 29029, 10, -4 },
{ 42632, 10, -4 },
{ 1486, 10, -3 },
{ 28464, 10, -4 },
{ 14577, 10, -4 }
},
y {
{ -1753, 10, -3 },
{ 7593, 10, -4 },
{ 18084, 10, -4 },
{ -3378, 10, -4 },
{ -10216, 10, -4 },
{ 13513, 10, -4 },
{ 23172, 10, -4 },
{ 32998, 10, -4 },
{ 1699, 10, -3 },
{ 8425, 10, -4 },
{ -147, 10, -3 },
{ -13304, 10, -4 },
{ -18152, 10, -4 },
{ -13002, 10, -4 },
{ -2815, 10, -3 },
{ -1785, 10, -3 },
{ -32998, 10, -4 },
{ -27848, 10, -4 },
{ 5303, 10, -4 },
{ 31383, 10, -4 },
{ 38322, 10, -4 },
{ 33918, 10, -4 },
{ 22878, 10, -4 },
{ 14958, 10, -4 },
{ 2539, 10, -4 },
{ 6647, 10, -4 },
{ 21184, 10, -4 },
{ -6802, 10, -4 },
{ -31344, 10, -4 },
{ -14656, 10, -4 },
{ -39198, 10, -4 },
{ -30854, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
7,
13,
13,
14,
15,
16,
17
},
aid2 {
5,
12,
11,
12,
11,
19,
20,
14,
15,
16,
17,
18,
18
}
}
}
}
}
},
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 { 307, 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 5
},
{
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 1
},
{
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 2
},
{
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 '00000371C0738000400000000000000000000000000162C580003C40
0000000000000001C000001C04104000000C28C15A04311087C81000A4022062240082D0092000
A80988A02804988868A280D9119420086890028888071080000E00000000000000000000000000
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 "3-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-phenyl-1,
2,4-thiadiazole"
},
{
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 "3-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-phenyl-1,
2,4-thiadiazole"
},
{
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-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-y
l]-5-phenyl-1,2,4-thiadiazole"
},
{
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-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-phenyl-1,
2,4-thiadiazole"
},
{
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 "3-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-phenyl-1,
2,4-thiadiazole"
},
{
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 "3-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-phenyl-1,
2,4-thiadiazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H14N4S/c1-2-4-9(5-3-1)12-15-13(16-18-12)17-8-1
0-6-11(17)7-14-10/h1-5,10-11,14H,6-8H2/t10-,11+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IALIILMCZPFTQV-MNOVXSKESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "258.09391764"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H14N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "258.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2CNC1CN2C3=NSC(=N3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H]2CN[C@H]1CN2C3=NSC(=N3)C4=CC=CC=C4"
},
{
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 { 693, 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 "258.09391764"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}