PC-Compounds ::= {
{
id {
id cid 649767
},
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,
44,
45,
46,
47,
48,
49
},
element {
s,
o,
o,
o,
n,
n,
n,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
25,
25
},
aid2 {
25,
26,
24,
49,
21,
23,
15,
21,
40,
23,
26,
48,
24,
26,
9,
10,
27,
28,
11,
29,
30,
12,
31,
32,
12,
13,
14,
15,
33,
16,
34,
16,
35,
18,
19,
36,
37,
20,
38,
39,
22,
41,
42,
23,
24,
25,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 147882, 10, -4 },
{ 142045, 10, -4 },
{ 142045, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 15249, 10, -3 },
{ 15249, 10, -3 },
{ 147419, 10, -4 },
{ 139535, 10, -4 },
{ 139535, 10, -4 },
{ 147419, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 109893, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 106603, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 }
},
y {
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -4453, 10, -4 },
{ -20547, 10, -4 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -16647, 10, -4 },
{ -8353, 10, -4 },
{ -136, 10, -3 },
{ 1216, 10, -4 },
{ -26216, 10, -4 },
{ -2364, 10, -3 },
{ 37, 10, -2 },
{ -287, 10, -2 },
{ -206, 10, -2 },
{ 2751, 10, -4 },
{ 2751, 10, -4 },
{ 1725, 10, -3 },
{ 1725, 10, -3 },
{ 37, 10, -2 },
{ 1725, 10, -3 },
{ 1725, 10, -3 },
{ 12869, 10, -4 },
{ 44, 10, -2 },
{ 2131, 10, -4 },
{ 2249, 10, -4 },
{ 2249, 10, -4 },
{ 106, 10, -2 },
{ -137, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
11,
11,
12,
13,
14,
15,
20,
20
},
aid2 {
23,
26,
24,
26,
12,
13,
14,
15,
16,
16,
23,
24
}
}
}
}
}
},
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 { 617, 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 3
},
{
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 7
},
{
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 '00000371E07B30004000000000000000000000000001800000003040
00000000000060010000001E04100800000C0885D800B3C082C00208A802255274008210016122
100988010064C8082032C09991842008609400C8C8471888800E88000040001000001000008000
200000000008000000'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 "2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-
indan-5-yl-acetamide"
},
{
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 "2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)thio]-N-(2,3
-dihydro-1H-inden-5-yl)acetamide"
},
{
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 "2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfa
nyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide"
},
{
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 "2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-
(2,3-dihydro-1H-inden-5-yl)acetamide"
},
{
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 "2-[(5-butyl-4-oxidanyl-6-oxidanylidene-1H-pyrimidin-2-yl)s
ulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)ethanamide"
},
{
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-[(5-butyl-4-hydroxy-6-keto-1H-pyrimidin-2-yl)thio]-N-ind
an-5-yl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H23N3O3S/c1-2-3-7-15-17(24)21-19(22-18(15)25)2
6-11-16(23)20-14-9-8-12-5-4-6-13(12)10-14/h8-10H,2-7,11H2,1H3,(H,20,23)(H2,21,
22,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NKYHYSLWBVXIHB-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 { 37, 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 "373.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC1=C(N=C(NC1=O)SCC(=O)NC2=CC3=C(CCC3)C=C2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC1=C(N=C(NC1=O)SCC(=O)NC2=CC3=C(CCC3)C=C2)O"
},
{
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 { 116, 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 "373.14601278"
}
},
count {
heavy-atom 26,
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
}
}
}