PC-Compounds ::= {
{
id {
id cid 65280633
},
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
},
element {
s,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
5,
12,
6,
8,
12,
11,
17,
30,
12,
18,
18,
7,
11,
21,
9,
22,
23,
10,
24,
25,
10,
13,
14,
26,
27,
15,
28,
16,
29,
16,
31,
32,
33,
34,
35,
19,
20,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 7,
bottom 11,
below 21,
parity any,
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,
33,
34,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 65026, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 73116, 10, -4 },
{ 74808, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 79808, 10, -4 },
{ 89753, 10, -4 },
{ 95631, 10, -4 },
{ 6069, 10, -3 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 75741, 10, -4 },
{ 7801, 10, -3 },
{ 69541, 10, -4 },
{ 95325, 10, -4 },
{ 88044, 10, -4 },
{ 90615, 10, -4 },
{ 99275, 10, -4 },
{ 100647, 10, -4 }
},
y {
{ -21433, 10, -4 },
{ -6488, 10, -4 },
{ 18512, 10, -4 },
{ -742, 10, -3 },
{ -23512, 10, -4 },
{ 3512, 10, -4 },
{ 8512, 10, -4 },
{ -11488, 10, -4 },
{ 3512, 10, -4 },
{ -6488, 10, -4 },
{ 8512, 10, -4 },
{ -11488, 10, -4 },
{ 8859, 10, -4 },
{ -11834, 10, -4 },
{ 372, 10, -3 },
{ -6696, 10, -4 },
{ 23512, 10, -4 },
{ -14852, 10, -4 },
{ -13807, 10, -4 },
{ -21897, 10, -4 },
{ 412, 10, -4 },
{ 13262, 10, -4 },
{ 13262, 10, -4 },
{ -16237, 10, -4 },
{ -16237, 10, -4 },
{ 2686, 10, -4 },
{ 9589, 10, -4 },
{ 15058, 10, -4 },
{ -18034, 10, -4 },
{ 21612, 10, -4 },
{ 6841, 10, -4 },
{ -9817, 10, -4 },
{ 18143, 10, -4 },
{ 26612, 10, -4 },
{ 28882, 10, -4 },
{ -11089, 10, -4 },
{ -7847, 10, -4 },
{ -25541, 10, -4 },
{ -26913, 10, -4 },
{ -18252, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
9,
9,
10,
13,
14,
15
},
aid2 {
5,
12,
12,
18,
18,
11,
10,
13,
14,
15,
16,
16
}
}
}
}
}
},
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 { 314, 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 4
},
{
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 '00000371E07380004000000000000000000000000001600000003C40
00000000000000B1C000001C04104000000C28C11B04331087C81000A4022262240082D0092000
A80988803804888868228099119420086890028888071080800E80000000001000000000000000
200000000000000000'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 "1-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoqui
nolin-3-yl]-N-methyl-methanamine"
},
{
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 "1-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoqui
nolin-3-yl]-N-methylmethanamine"
},
{
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 "1-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H
-isoquinolin-3-yl]-N-methylmethanamine"
},
{
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 "1-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoqui
nolin-3-yl]-N-methylmethanamine"
},
{
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 "1-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoqui
nolin-3-yl]-N-methyl-methanamine"
},
{
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 "[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquino
lin-3-yl]methyl-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H20N4S/c1-3-14-17-15(20-18-14)19-10-12-7-5-4-6
-11(12)8-13(19)9-16-2/h4-7,13,16H,3,8-10H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BTMNWXNBAKPIAI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "288.14086783"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H20N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CNC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CNC"
},
{
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 "288.14086783"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}