PC-Compounds ::= {
{
id {
id cid 646447
},
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
},
element {
s,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
15,
16
},
aid2 {
14,
16,
11,
14,
15,
18,
17,
18,
17,
26,
27,
18,
28,
29,
8,
9,
19,
20,
10,
21,
22,
11,
13,
11,
23,
24,
13,
14,
15,
25,
16,
17
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 33853, 10, -4 },
{ 41223, 10, -4 },
{ 53999, 10, -4 },
{ 39553, 10, -4 },
{ 23582, 10, -4 },
{ 55754, 10, -4 },
{ 65914, 10, -4 },
{ 61863, 10, -4 },
{ 58544, 10, -4 },
{ 51976, 10, -4 },
{ 49883, 10, -4 },
{ 49883, 10, -4 },
{ 58544, 10, -4 },
{ 41223, 10, -4 },
{ 47791, 10, -4 },
{ 37904, 10, -4 },
{ 33539, 10, -4 },
{ 49852, 10, -4 },
{ 69568, 10, -4 },
{ 71279, 10, -4 },
{ 67759, 10, -4 },
{ 60575, 10, -4 },
{ 51984, 10, -4 },
{ 45811, 10, -4 },
{ 63913, 10, -4 },
{ 2099, 10, -3 },
{ 2, 10, 0 },
{ 53249, 10, -4 },
{ 61918, 10, -4 }
},
y {
{ 3574, 10, -4 },
{ 20245, 10, -4 },
{ -12761, 10, -4 },
{ -23323, 10, -4 },
{ -15815, 10, -4 },
{ -30322, 10, -4 },
{ 26915, 10, -4 },
{ 35993, 10, -4 },
{ 20245, 10, -4 },
{ 34963, 10, -4 },
{ 25245, 10, -4 },
{ 5245, 10, -4 },
{ 10245, 10, -4 },
{ 10245, 10, -4 },
{ -4474, 10, -4 },
{ -5504, 10, -4 },
{ -14894, 10, -4 },
{ -22249, 10, -4 },
{ 21907, 10, -4 },
{ 30023, 10, -4 },
{ 37911, 10, -4 },
{ 42058, 10, -4 },
{ 41163, 10, -4 },
{ 35623, 10, -4 },
{ 7145, 10, -4 },
{ -21448, 10, -4 },
{ -10754, 10, -4 },
{ -35993, 10, -4 },
{ -29655, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
9,
9,
12,
12,
12,
15,
16
},
aid2 {
14,
16,
11,
14,
15,
18,
17,
18,
11,
13,
13,
14,
15,
16,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 34, 10, 1 }
},
{
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 6
},
{
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 0
},
{
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 '00000371C07380004000000000000000000000000001A20000002C58
0000000000005801FE00001C04100000000C08815E0031F1F6481008A4032662640083F0A96108
B80198343044988828E2E0D9D184240C688002E8C8271080C00E00000000000000000000000000
000000000001000000'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 "8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-
1(9),2(7),3,5,10,15-hexaene-4,6-diamine"
},
{
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 "8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-
1(9),2(7),3,5,10,15-hexaene-4,6-diamine"
},
{
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 "8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene-4,6-diamine"
},
{
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 "8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-
1(9),2(7),3,5,10,15-hexaene-4,6-diamine"
},
{
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 "8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-
1(9),2(7),3,5,10,15-hexaene-4,6-diamine"
},
{
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 "(4-amino-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]
hexadeca-1(9),2(7),3,5,10,15-hexaen-6-yl)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/C12H11N5S/c13-10-9-8(16-12(14)17-10)6-4-5-2-1-3-7
(5)15-11(6)18-9/h4H,1-3H2,(H4,13,14,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "STIWFCMLOIYCPT-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 { 19, 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 "257.07351655"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H11N5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "257.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC3=C(N=C2C1)SC4=C3N=C(N=C4N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC3=C(N=C2C1)SC4=C3N=C(N=C4N)N"
},
{
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 { 119, 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 "257.07351655"
}
},
count {
heavy-atom 18,
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
}
}
}