PC-Compounds ::= {
{
id {
id cid 44202201
},
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,
n,
n,
n,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
25,
26,
26,
26,
27,
28,
28,
28
},
aid2 {
6,
9,
18,
26,
12,
21,
22,
23,
27,
28,
25,
27,
8,
10,
8,
9,
11,
20,
15,
13,
14,
18,
29,
16,
17,
16,
30,
17,
31,
19,
32,
33,
34,
19,
35,
24,
36,
37,
38,
39,
40,
41,
24,
25,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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 {
{ 64103, 10, -4 },
{ 2866, 10, -3 },
{ 109939, 10, -4 },
{ 82939, 10, -4 },
{ 73451, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 79939, 10, -4 },
{ 45981, 10, -4 },
{ 99939, 10, -4 },
{ 84939, 10, -4 },
{ 84939, 10, -4 },
{ 45981, 10, -4 },
{ 94939, 10, -4 },
{ 94939, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 6721, 10, -3 },
{ 114939, 10, -4 },
{ 114939, 10, -4 },
{ 73423, 10, -4 },
{ 70316, 10, -4 },
{ 67559, 10, -4 },
{ 2, 10, 0 },
{ 82956, 10, -4 },
{ 91019, 10, -4 },
{ 45981, 10, -4 },
{ 81839, 10, -4 },
{ 81839, 10, -4 },
{ 45981, 10, -4 },
{ 98039, 10, -4 },
{ 98039, 10, -4 },
{ 31951, 10, -4 },
{ 10957, 10, -3 },
{ 118039, 10, -4 },
{ 120309, 10, -4 },
{ 120309, 10, -4 },
{ 118039, 10, -4 },
{ 10957, 10, -3 },
{ 61359, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 87978, 10, -4 },
{ 87366, 10, -4 },
{ 96029, 10, -4 },
{ 94672, 10, -4 }
},
y {
{ -29419, 10, -4 },
{ -11372, 10, -4 },
{ -21372, 10, -4 },
{ 18265, 10, -4 },
{ 31372, 10, -4 },
{ -21372, 10, -4 },
{ -16372, 10, -4 },
{ -13324, 10, -4 },
{ -26372, 10, -4 },
{ -21372, 10, -4 },
{ -11372, 10, -4 },
{ -21372, 10, -4 },
{ -30032, 10, -4 },
{ -12711, 10, -4 },
{ -31372, 10, -4 },
{ -30032, 10, -4 },
{ -12711, 10, -4 },
{ -16372, 10, -4 },
{ -26372, 10, -4 },
{ -3819, 10, -4 },
{ -30032, 10, -4 },
{ -12711, 10, -4 },
{ 15191, 10, -4 },
{ 5686, 10, -4 },
{ 23292, 10, -4 },
{ -16372, 10, -4 },
{ 28265, 10, -4 },
{ 12373, 10, -4 },
{ -5172, 10, -4 },
{ -35401, 10, -4 },
{ -7342, 10, -4 },
{ -37572, 10, -4 },
{ -35401, 10, -4 },
{ -7342, 10, -4 },
{ -29472, 10, -4 },
{ -33132, 10, -4 },
{ -35401, 10, -4 },
{ -26932, 10, -4 },
{ -15811, 10, -4 },
{ -7342, 10, -4 },
{ -9611, 10, -4 },
{ 23302, 10, -4 },
{ -11002, 10, -4 },
{ -19472, 10, -4 },
{ -21741, 10, -4 },
{ 31901, 10, -4 },
{ 7364, 10, -4 },
{ 872, 10, -3 },
{ 17383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
5,
6,
7,
7,
7,
9,
10,
10,
11,
12,
12,
13,
14,
15,
18,
23
},
aid2 {
6,
9,
23,
27,
25,
27,
8,
8,
9,
11,
15,
13,
14,
18,
16,
17,
16,
17,
19,
19,
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 { 591, 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 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 '00000371E07B20004000000000000000000000000001624000003060
0000000000004801FC00001E04000000000C0CC1DE063FD7D70C1408E413346764088388AD313A
B049D8183E7C888C6E22E4B99B9430286CC01368E82790C0F00E88800100000400001100020000
080000000000000000'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 "4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]benzothio
phen-2-yl]-N,N-dimethyl-aniline"
},
{
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 "4-[5-methoxy-3-[2-(3-methyl-4-imidazolyl)ethynyl]-1-benzot
hiophen-2-yl]-N,N-dimethylaniline"
},
{
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 "4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzot
hiophen-2-yl]-N,N-dimethylaniline"
},
{
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 "4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzot
hiophen-2-yl]-N,N-dimethylaniline"
},
{
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 "4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzot
hiophen-2-yl]-N,N-dimethyl-aniline"
},
{
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 "[4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]benzothi
ophen-2-yl]phenyl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H21N3OS/c1-25(2)17-7-5-16(6-8-17)23-20(11-9-18
-14-24-15-26(18)3)21-13-19(27-4)10-12-22(21)28-23/h5-8,10,12-15H,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FIQIREHJRCCPEX-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 { 48, 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 "387.14053348"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H21N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "387.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)N(C)C"
},
{
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 { 585, 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 "387.14053348"
}
},
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
}
}
}