PC-Compounds ::= {
{
id {
id cid 6377798
},
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 {
cl,
s,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
11,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
26,
26,
26
},
aid2 {
25,
10,
11,
12,
19,
24,
19,
12,
13,
27,
10,
13,
9,
10,
12,
11,
14,
16,
15,
28,
29,
30,
17,
19,
31,
32,
33,
18,
34,
20,
21,
22,
35,
23,
36,
25,
39,
25,
40,
26,
37,
38,
41,
42,
43
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 13,
lbottom 19,
right 17,
rtop 34,
rbottom 18,
parity opposite,
type planar
}
},
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 {
{ 2, 10, 0 },
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 90084, 10, -4 },
{ 80622, 10, -4 },
{ 9592, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 93191, 10, -4 },
{ 54641, 10, -4 },
{ 10592, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 57932, 10, -4 },
{ 99084, 10, -4 },
{ 95117, 10, -4 },
{ 87297, 10, -4 },
{ 10592, 10, -3 },
{ 11212, 10, -3 },
{ 10592, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 }
},
y {
{ -3, 10, 0 },
{ 1953, 10, -4 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 18047, 10, -4 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 27553, 10, -4 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 3, 10, 0 },
{ 181, 10, -2 },
{ 25626, 10, -4 },
{ 33446, 10, -4 },
{ 29479, 10, -4 },
{ 38, 10, -2 },
{ 1, 10, 0 },
{ 162, 10, -2 },
{ -131, 10, -2 },
{ -281, 10, -2 },
{ -38, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ -362, 10, -2 },
{ -119, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 3, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
7,
8,
8,
8,
9,
18,
18,
20,
21,
22,
23
},
aid2 {
10,
11,
12,
13,
10,
13,
9,
10,
12,
11,
20,
21,
22,
23,
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 { 628, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 5
},
{
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 '00000371E07B30004400000000000000000000000001200000003040
0000000000004001C000001E06100000000C02A1D822338982C00408AC0223F27C00830081640D
100988112046D808243AA1FF91863188628400A8E9C71880000E84000000000000000800000000
000000000000000000'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 "ethyl
(Z)-3-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)p
rop-2-enoate"
},
{
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 "(Z)-3-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3
-d]pyrimidin-2-yl)-2-propenoic acid ethyl ester"
},
{
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 "ethyl
(Z)-3-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]py
rimidin-2-yl)prop-2-enoate"
},
{
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 "ethyl
(Z)-3-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)p
rop-2-enoate"
},
{
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 "ethyl
(Z)-3-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimi
din-2-yl)prop-2-enoate"
},
{
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 "(Z)-3-(4-chlorophenyl)-2-(4-keto-5,6-dimethyl-3H-thieno[2,
3-d]pyrimidin-2-yl)acrylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H17ClN2O3S/c1-4-25-19(24)14(9-12-5-7-13(20)8-6
-12)16-21-17(23)15-10(2)11(3)26-18(15)22-16/h5-9H,4H2,1-3H3,(H,21,22,23)/b14-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JRZRJUSSVQJRTF-ZROIWOOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "388.0648413"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H17ClN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C(=CC1=CC=C(C=C1)Cl)C2=NC3=C(C(=C(S3)C)C)C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)/C(=C\C1=CC=C(C=C1)Cl)/C2=NC3=C(C(=C(S3)C)C)C(=O)N2"
},
{
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 { 96, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.0648413"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}