PC-Compounds ::= {
{
id {
id cid 51645337
},
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
},
element {
s,
o,
n,
n,
n,
n,
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,
3,
4,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
11,
17,
13,
7,
9,
13,
5,
16,
18,
6,
19,
8,
12,
24,
11,
14,
10,
25,
26,
11,
27,
28,
15,
29,
30,
16,
17,
31,
34,
35,
36,
32,
33,
37,
19,
20,
21,
22,
38,
23,
39,
23,
40,
41
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 12,
below 24,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 101411, 10, -4 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 48648, 10, -4 },
{ 47617, 10, -4 },
{ 37899, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 74629, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 65968, 10, -4 },
{ 101411, 10, -4 },
{ 91949, 10, -4 },
{ 57308, 10, -4 },
{ 107248, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 7792, 10, -3 },
{ 68523, 10, -4 },
{ 72508, 10, -4 },
{ 79304, 10, -4 },
{ 87274, 10, -4 },
{ 81168, 10, -4 },
{ 77183, 10, -4 },
{ 103338, 10, -4 },
{ 53323, 10, -4 },
{ 61293, 10, -4 },
{ 95049, 10, -4 },
{ 97319, 10, -4 },
{ 88849, 10, -4 },
{ 113448, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 }
},
y {
{ -15547, 10, -4 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 12387, 10, -4 },
{ 14479, 10, -4 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 547, 10, -4 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -1551, 10, -4 },
{ 5892, 10, -4 },
{ -11056, 10, -4 },
{ 383, 10, -3 },
{ -13118, 10, -4 },
{ -5676, 10, -4 },
{ 56, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 6441, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ -75, 10, -2 },
{ -15671, 10, -4 },
{ 8444, 10, -4 },
{ -19012, 10, -4 },
{ -6954, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
7,
8,
8,
14,
18,
18,
19,
20,
21,
22
},
aid2 {
11,
17,
5,
18,
6,
19,
12,
11,
14,
17,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 448, 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 3
},
{
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 '00000371E07BA0004000000000000000000000000001624000003C40
0000000000005801FC00001E04080000000C28C5DE04B2C1B3080008AE0325725400830484219A
1058D838B874980860A2E091B1942008608600E8C8071080000E00000000000000200000000000
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)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thien
o[3,2-c]pyridin-5-yl]ethanone"
},
{
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)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thieno
[3,2-c]pyridin-5-yl]ethanone"
},
{
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)-1-[(4R)-4-ethyl-6,7-dihydro-4
H-thieno[3,2-c]pyridin-5-yl]ethanone"
},
{
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)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thien
o[3,2-c]pyridin-5-yl]ethanone"
},
{
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)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thien
o[3,2-c]pyridin-5-yl]ethanone"
},
{
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)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thien
o[3,2-c]pyridin-5-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H18N4OS/c1-2-14-12-8-10-23-16(12)7-9-20(14)17(
22)11-21-15-6-4-3-5-13(15)18-19-21/h3-6,8,10,14H,2,7,9,11H2,1H3/t14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OJNNLNZNISDDLR-CQSZACIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "326.12013238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H18N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H]1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2"
},
{
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 "326.12013238"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}