PC-Compounds ::= {
{
id {
id cid 7694069
},
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
},
element {
s,
o,
o,
n,
n,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
17,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
20,
21,
14,
18,
8,
9,
14,
12,
13,
15,
18,
19,
20,
16,
20,
10,
26,
27,
11,
28,
29,
11,
30,
31,
32,
33,
14,
34,
35,
16,
18,
17,
22,
17,
23,
21,
36,
37,
38,
39,
24,
40,
25,
41,
25,
42,
43
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 94398, 10, -4 },
{ 4898, 10, -3 },
{ 61047, 10, -4 },
{ 36089, 10, -4 },
{ 62337, 10, -4 },
{ 78368, 10, -4 },
{ 87028, 10, -4 },
{ 32006, 10, -4 },
{ 28669, 10, -4 },
{ 22062, 10, -4 },
{ 2, 10, 0 },
{ 52552, 10, -4 },
{ 69708, 10, -4 },
{ 45874, 10, -4 },
{ 66388, 10, -4 },
{ 78368, 10, -4 },
{ 76276, 10, -4 },
{ 69708, 10, -4 },
{ 8046, 10, -3 },
{ 87028, 10, -4 },
{ 90347, 10, -4 },
{ 62023, 10, -4 },
{ 82483, 10, -4 },
{ 68038, 10, -4 },
{ 78336, 10, -4 },
{ 37899, 10, -4 },
{ 30706, 10, -4 },
{ 25033, 10, -4 },
{ 33284, 10, -4 },
{ 22052, 10, -4 },
{ 15895, 10, -4 },
{ 141, 10, -2 },
{ 17488, 10, -4 },
{ 54865, 10, -4 },
{ 47289, 10, -4 },
{ 80469, 10, -4 },
{ 74295, 10, -4 },
{ 96243, 10, -4 },
{ 8906, 10, -3 },
{ 5585, 10, -3 },
{ 88642, 10, -4 },
{ 65489, 10, -4 },
{ 81996, 10, -4 }
},
y {
{ 2058, 10, -3 },
{ -17648, 10, -4 },
{ 18909, 10, -4 },
{ -608, 10, -3 },
{ -2762, 10, -4 },
{ 18909, 10, -4 },
{ 3909, 10, -4 },
{ 3048, 10, -4 },
{ -12784, 10, -4 },
{ 1986, 10, -4 },
{ -7799, 10, -4 },
{ -699, 10, -4 },
{ 3909, 10, -4 },
{ -8142, 10, -4 },
{ -11839, 10, -4 },
{ -1091, 10, -4 },
{ -10809, 10, -4 },
{ 13909, 10, -4 },
{ 28627, 10, -4 },
{ 13909, 10, -4 },
{ 29658, 10, -4 },
{ -21229, 10, -4 },
{ -19096, 10, -4 },
{ -29658, 10, -4 },
{ -28584, 10, -4 },
{ 4974, 10, -4 },
{ 911, 10, -3 },
{ -17807, 10, -4 },
{ -16925, 10, -4 },
{ 8186, 10, -4 },
{ 2623, 10, -4 },
{ -5894, 10, -4 },
{ -13468, 10, -4 },
{ 5053, 10, -4 },
{ 2577, 10, -4 },
{ 34827, 10, -4 },
{ 29288, 10, -4 },
{ 31576, 10, -4 },
{ 35723, 10, -4 },
{ -218, 10, -2 },
{ -18382, 10, -4 },
{ -3531, 10, -3 },
{ -3359, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
13,
13,
15,
15,
16,
17,
22,
23,
24
},
aid2 {
13,
15,
18,
20,
16,
20,
16,
18,
17,
22,
17,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 618, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB000400000000000000000000000000162C580003040
0000000000005801F000001E04000000000C08C5DE04B1C0F30C1008A803257274008290216712
3009D821B874D80860FAC0DDF1942588608600C8C9471889809E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-(2-oxo-2-pyrrolidin-1-yl-ethyl)-14-thia-8,11,16-triazate
tracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-14-thia-8,11,16-triazate
tracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatet
racyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen
-10-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatet
racyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-14-thia-8,11,1
6-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-(2-keto-2-pyrrolidino-ethyl)-14-thia-8,11,16-triazatetra
cyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18N4O2S/c23-14(20-7-3-4-8-20)11-22-13-6-2-1-5
-12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h1-2,5-6H,3-4,7-11H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KCFDEHUJFJKLQS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.11504700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 832, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.11504700"
}
},
count {
heavy-atom 25,
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
}
}
}