PC-Compounds ::= {
{
id {
id cid 23605411
},
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
},
element {
s,
o,
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,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
15,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
16,
18,
14,
23,
26,
20,
11,
16,
28,
11,
13,
14,
16,
19,
20,
37,
10,
11,
14,
12,
15,
13,
27,
17,
29,
30,
31,
32,
33,
34,
20,
35,
36,
21,
22,
24,
38,
25,
39,
24,
25,
40,
41,
42,
43,
44
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 133244, 10, -4 },
{ 89942, 10, -4 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 98602, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 46641, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 55301, 10, -4 },
{ 37817, 10, -4 },
{ 63961, 10, -4 },
{ 2, 10, 0 },
{ 81282, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 124583, 10, -4 },
{ 124583, 10, -4 },
{ 115923, 10, -4 },
{ 141904, 10, -4 },
{ 23284, 10, -4 },
{ 55301, 10, -4 },
{ 44017, 10, -4 },
{ 37889, 10, -4 },
{ 31618, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 85267, 10, -4 },
{ 77297, 10, -4 },
{ 98602, 10, -4 },
{ 115923, 10, -4 },
{ 101893, 10, -4 },
{ 129953, 10, -4 },
{ 115923, 10, -4 },
{ 145004, 10, -4 },
{ 147273, 10, -4 },
{ 138804, 10, -4 }
},
y {
{ -7673, 10, -4 },
{ 22327, 10, -4 },
{ -22673, 10, -4 },
{ -17673, 10, -4 },
{ -7673, 10, -4 },
{ -802, 10, -3 },
{ 7327, 10, -4 },
{ -2673, 10, -4 },
{ 7327, 10, -4 },
{ 12674, 10, -4 },
{ -2673, 10, -4 },
{ 7535, 10, -4 },
{ -2881, 10, -4 },
{ 12327, 10, -4 },
{ 22673, 10, -4 },
{ -2673, 10, -4 },
{ -7914, 10, -4 },
{ -2673, 10, -4 },
{ -7673, 10, -4 },
{ -7673, 10, -4 },
{ -2673, 10, -4 },
{ -17673, 10, -4 },
{ -17673, 10, -4 },
{ -7673, 10, -4 },
{ -22673, 10, -4 },
{ -17673, 10, -4 },
{ 10656, 10, -4 },
{ -13873, 10, -4 },
{ 22601, 10, -4 },
{ 28873, 10, -4 },
{ 22745, 10, -4 },
{ -2557, 10, -4 },
{ -11035, 10, -4 },
{ -13272, 10, -4 },
{ 2076, 10, -4 },
{ 2076, 10, -4 },
{ 3527, 10, -4 },
{ 3527, 10, -4 },
{ -20773, 10, -4 },
{ -4573, 10, -4 },
{ -28873, 10, -4 },
{ -23042, 10, -4 },
{ -14573, 10, -4 },
{ -12304, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
9,
9,
10,
12,
19,
19,
21,
22,
23,
23
},
aid2 {
11,
16,
11,
13,
14,
16,
10,
11,
14,
12,
13,
21,
22,
24,
25,
24,
25
}
}
}
}
}
},
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 { 563, 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 5
},
{
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 5
},
{
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 '00000371E07BB0004000000000000000000000000000000000003C40
8000000000000081C000001E04100000000C0C85DE02B3F692C81408A803277274008298296522
30099821366CD88C267AC4FD9B8431A86CD413C8E967B849001E80400000000000000080000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5,7-dimethyl-4-oxo-1H-pyrido[2,3-d]pyrimidin-2-yl)sulf
anyl]-N-(4-methoxyphenyl)acetamide"
},
{
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 "2-[(5,7-dimethyl-4-oxo-1H-pyrido[2,3-d]pyrimidin-2-yl)thio
]-N-(4-methoxyphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5,7-dimethyl-4-oxo-1H-pyrido[2,3-d]pyrimidin-2-
yl)sulfanyl]-N-(4-methoxyphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5,7-dimethyl-4-oxo-1H-pyrido[2,3-d]pyrimidin-2-yl)sulf
anyl]-N-(4-methoxyphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5,7-dimethyl-4-oxidanylidene-1H-pyrido[2,3-d]pyrimidin
-2-yl)sulfanyl]-N-(4-methoxyphenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(4-keto-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-2-yl)thi
o]-N-(4-methoxyphenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H18N4O3S/c1-10-8-11(2)19-16-15(10)17(24)22-18(
21-16)26-9-14(23)20-12-4-6-13(25-3)7-5-12/h4-8H,9H2,1-3H3,(H,20,23)(H,19,21,22
,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VZBHHDDRTQRPAA-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 { 25, 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 "370.10996162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H18N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=NC2=C1C(=O)N=C(N2)SCC(=O)NC3=CC=C(C=C3)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=NC2=C1C(=O)N=C(N2)SCC(=O)NC3=CC=C(C=C3)OC)C"
},
{
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 { 118, 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 "370.10996162"
}
},
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
}
}
}