PC-Compounds ::= {
{
id {
id cid 45904734
},
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
},
element {
s,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
12,
17,
22,
8,
9,
13,
15,
22,
39,
6,
21,
23,
7,
24,
10,
29,
30,
11,
31,
32,
12,
33,
34,
12,
14,
15,
16,
17,
35,
18,
19,
36,
37,
20,
38,
20,
40,
41,
22,
42,
43,
24,
25,
26,
27,
44,
28,
45,
28,
46,
47
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 72764, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 46594, 10, -4 },
{ 49641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 72764, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 786, 10, -2 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 62688, 10, -4 },
{ 59582, 10, -4 },
{ 72473, 10, -4 },
{ 6626, 10, -3 },
{ 79152, 10, -4 },
{ 76045, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 7469, 10, -3 },
{ 2866, 10, -3 },
{ 848, 10, -2 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 744, 10, -2 },
{ 64334, 10, -4 },
{ 85219, 10, -4 },
{ 80186, 10, -4 }
},
y {
{ -3944, 10, -3 },
{ 8608, 10, -4 },
{ -26392, 10, -4 },
{ -6392, 10, -4 },
{ 18608, 10, -4 },
{ 24444, 10, -4 },
{ 33906, 10, -4 },
{ -36392, 10, -4 },
{ -21392, 10, -4 },
{ -41392, 10, -4 },
{ -26392, 10, -4 },
{ -36392, 10, -4 },
{ -21392, 10, -4 },
{ -23345, 10, -4 },
{ -11392, 10, -4 },
{ -26392, 10, -4 },
{ -31392, 10, -4 },
{ -6392, 10, -4 },
{ -21392, 10, -4 },
{ -11392, 10, -4 },
{ 8608, 10, -4 },
{ 3608, 10, -4 },
{ 24444, 10, -4 },
{ 33949, 10, -4 },
{ 22382, 10, -4 },
{ 41392, 10, -4 },
{ 29825, 10, -4 },
{ 3933, 10, -3 },
{ -35316, 10, -4 },
{ -42218, 10, -4 },
{ -16643, 10, -4 },
{ -16643, 10, -4 },
{ -46142, 10, -4 },
{ -46142, 10, -4 },
{ -17452, 10, -4 },
{ -32592, 10, -4 },
{ -31392, 10, -4 },
{ -192, 10, -4 },
{ -9492, 10, -4 },
{ -24492, 10, -4 },
{ -8292, 10, -4 },
{ 2782, 10, -4 },
{ 9684, 10, -4 },
{ 16488, 10, -4 },
{ 47285, 10, -4 },
{ 28546, 10, -4 },
{ 43945, 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,
5,
5,
6,
7,
11,
11,
13,
13,
14,
15,
16,
18,
19,
23,
23,
24,
25,
26,
27
},
aid2 {
12,
17,
6,
23,
7,
24,
12,
14,
15,
16,
17,
18,
19,
20,
20,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 563, 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 1
},
{
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 4
},
{
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 '00000371E07BA0004000000000000000000000000001624000003C60
8000000000005801FC00001E04180000000C08C5DE04B0C1B3C80008AE0325725400830484219A
1058D838B874980860A2E091B1942008609400E8C8071000000E00000000000000200000000000
000040000000000000'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-(benzotriazol-1-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]py
ridin-5-yl)phenyl]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-(1-benzotriazolyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyr
idin-5-yl)phenyl]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-(benzotriazol-1-yl)-N-[2-(6,7-dihydro-4H-t
hieno[3,2-c]pyridin-5-yl)phenyl]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-(benzotriazol-1-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]py
ridin-5-yl)phenyl]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-(benzotriazol-1-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]py
ridin-5-yl)phenyl]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-(benzotriazol-1-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]py
ridin-5-yl)phenyl]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/C21H19N5OS/c27-21(14-26-19-8-4-2-6-17(19)23-24-26
)22-16-5-1-3-7-18(16)25-11-9-20-15(13-25)10-12-28-20/h1-8,10,12H,9,11,13-14H2,
(H,22,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQSHIKOKXYVZOQ-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 { 35, 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 "389.13103142"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N5OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC2=C1SC=C2)C3=CC=CC=C3NC(=O)CN4C5=CC=CC=C5N=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC2=C1SC=C2)C3=CC=CC=C3NC(=O)CN4C5=CC=CC=C5N=N4"
},
{
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 { 913, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.13103142"
}
},
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
}
}
}