PC-Compounds ::= {
{
id {
id cid 51189672
},
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
},
element {
s,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21
},
aid2 {
9,
19,
10,
7,
10,
14,
5,
8,
11,
6,
13,
9,
22,
23,
10,
24,
25,
12,
13,
15,
16,
17,
18,
26,
27,
28,
20,
29,
19,
30,
31,
32,
33,
21,
34,
35,
21,
36,
37
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 85189, 10, -4 },
{ 66353, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 72566, 10, -4 },
{ 49889, 10, -4 },
{ 75673, 10, -4 },
{ 59674, 10, -4 },
{ 3732, 10, -3 },
{ 69809, 10, -4 },
{ 3732, 10, -3 },
{ 56103, 10, -4 },
{ 2866, 10, -3 },
{ 75701, 10, -4 },
{ 59809, 10, -4 },
{ 2866, 10, -3 },
{ 85206, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72772, 10, -4 },
{ 78704, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 60717, 10, -4 },
{ 51962, 10, -4 },
{ 51488, 10, -4 },
{ 2866, 10, -3 },
{ 73795, 10, -4 },
{ 5982, 10, -3 },
{ 53609, 10, -4 },
{ 59798, 10, -4 },
{ 2866, 10, -3 },
{ 90228, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 20327, 10, -4 },
{ -11262, 10, -4 },
{ 5686, 10, -4 },
{ -15386, 10, -4 },
{ -23434, 10, -4 },
{ -31481, 10, -4 },
{ 7748, 10, -4 },
{ -5881, 10, -4 },
{ 17254, 10, -4 },
{ -3819, 10, -4 },
{ -18434, 10, -4 },
{ 25354, 10, -4 },
{ -28434, 10, -4 },
{ 13129, 10, -4 },
{ -13434, 10, -4 },
{ 33434, 10, -4 },
{ 25371, 10, -4 },
{ -33434, 10, -4 },
{ 30327, 10, -4 },
{ -18434, 10, -4 },
{ -28434, 10, -4 },
{ 1552, 10, -4 },
{ 6875, 10, -4 },
{ 315, 10, -4 },
{ -5008, 10, -4 },
{ 1727, 10, -3 },
{ 17744, 10, -4 },
{ 8988, 10, -4 },
{ -7234, 10, -4 },
{ 39334, 10, -4 },
{ 31571, 10, -4 },
{ 25382, 10, -4 },
{ 19171, 10, -4 },
{ -39634, 10, -4 },
{ 33963, 10, -4 },
{ -15334, 10, -4 },
{ -31534, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
9,
11,
11,
12,
13,
15,
16,
18,
20
},
aid2 {
9,
19,
5,
11,
6,
13,
12,
13,
15,
16,
18,
20,
19,
21,
21
}
}
}
}
}
},
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 { 381, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E073A0004000000000000000000000000001624000003000
0000000000005801FC00001E04080000000C08C5DE04B2C1B3080008AE0325725400830484219A
1058D838B874980860A2E091B1942008608600E8C8071000000A00000000000000200000000000
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-methyl-N-[(3-methyl-2-thienyl)meth
yl]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-methyl-N-[(3-methyl-2-thiophenyl)me
thyl]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-methyl-N-[(3-methylt
hiophen-2-yl)methyl]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-methyl-N-[(3-methylthiophen-2-yl)m
ethyl]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-methyl-N-[(3-methylthiophen-2-yl)m
ethyl]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-methyl-N-[(3-methyl-2-thienyl)meth
yl]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/C15H16N4OS/c1-11-7-8-21-14(11)9-18(2)15(20)10-19-
13-6-4-3-5-12(13)16-17-19/h3-8H,9-10H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LIGDUQZHSRCFCJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "300.10448232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H16N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC=C1)CN(C)C(=O)CN2C3=CC=CC=C3N=N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC=C1)CN(C)C(=O)CN2C3=CC=CC=C3N=N2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 793, 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 "300.10448232"
}
},
count {
heavy-atom 21,
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
}
}
}