PC-Compounds ::= {
{
id {
id cid 1095474
},
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
},
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
20,
20,
20,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
18,
19,
14,
23,
9,
12,
14,
19,
21,
41,
19,
23,
21,
44,
45,
9,
10,
29,
30,
31,
32,
11,
33,
34,
12,
13,
15,
16,
35,
18,
17,
36,
17,
37,
38,
39,
40,
21,
22,
23,
24,
25,
26,
42,
27,
43,
28,
46,
28,
47,
48
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 72641, 10, -4 },
{ 84592, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 95331, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 },
{ 112651, 10, -4 }
},
y {
{ -5173, 10, -4 },
{ 4827, 10, -4 },
{ -35173, 10, -4 },
{ 19827, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -5173, 10, -4 },
{ 34827, 10, -4 },
{ 24827, 10, -4 },
{ 39827, 10, -4 },
{ 34827, 10, -4 },
{ 24827, 10, -4 },
{ 40173, 10, -4 },
{ 9827, 10, -4 },
{ 1948, 10, -3 },
{ 35035, 10, -4 },
{ 24618, 10, -4 },
{ 4827, 10, -4 },
{ -10173, 10, -4 },
{ -20173, 10, -4 },
{ -10173, 10, -4 },
{ -25173, 10, -4 },
{ -25173, 10, -4 },
{ -35173, 10, -4 },
{ -20173, 10, -4 },
{ -40173, 10, -4 },
{ -25173, 10, -4 },
{ -35173, 10, -4 },
{ 3375, 10, -3 },
{ 40653, 10, -4 },
{ 19001, 10, -4 },
{ 25903, 10, -4 },
{ 44576, 10, -4 },
{ 44576, 10, -4 },
{ 46373, 10, -4 },
{ 1328, 10, -3 },
{ 38156, 10, -4 },
{ 21498, 10, -4 },
{ 375, 10, -3 },
{ 10653, 10, -4 },
{ 1027, 10, -4 },
{ -38273, 10, -4 },
{ -13973, 10, -4 },
{ 1027, 10, -4 },
{ -8273, 10, -4 },
{ -46373, 10, -4 },
{ -22073, 10, -4 },
{ -38273, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
11,
11,
12,
13,
15,
16,
20,
20,
22,
22,
24,
25,
26,
27
},
aid2 {
19,
21,
19,
23,
12,
13,
15,
16,
17,
17,
21,
23,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 684, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0004000000000000000000000000000000000003C60
81000000000000B14000001E04100000000C08C5D804B1C083C00008A802255274008210016102
100988010864C8882032C09591842008608600C8C8471888808E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]su
lfanyl-5-phenyl-1H-pyrimidin-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-amino-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]th
io]-5-phenyl-1H-pyrimidin-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoet
hyl]sulfanyl-5-phenyl-1H-pyrimidin-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sul
fanyl-5-phenyl-1H-pyrimidin-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-azanyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylide
ne-ethyl]sulfanyl-5-phenyl-1H-pyrimidin-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-amino-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]
thio]-5-phenyl-1H-pyrimidin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H20N4O2S/c22-19-18(15-8-2-1-3-9-15)20(27)24-21
(23-19)28-13-17(26)25-12-6-10-14-7-4-5-11-16(14)25/h1-5,7-9,11H,6,10,12-13H2,(
H3,22,23,24,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LYMKQCNXGOGUTQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 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 "392.13069707"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H20N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NC(=O)C(=C(N3)N)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NC(=O)C(=C(N3)N)C4=CC=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 113, 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 "392.13069707"
}
},
count {
heavy-atom 28,
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
}
}
}