PC-Compounds ::= {
{
id {
id cid 52374037
},
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
},
element {
s,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
11,
16,
13,
7,
8,
13,
5,
15,
17,
6,
18,
9,
12,
23,
10,
24,
25,
11,
14,
11,
26,
27,
28,
29,
30,
15,
16,
31,
32,
33,
34,
18,
19,
20,
21,
35,
22,
36,
22,
37,
38
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 9,
bottom 12,
below 23,
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
},
conformers {
{
x {
{ 101411, 10, -4 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 48648, 10, -4 },
{ 47617, 10, -4 },
{ 37899, 10, -4 },
{ 83289, 10, -4 },
{ 74629, 10, -4 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 65968, 10, -4 },
{ 101411, 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 },
{ 89489, 10, -4 },
{ 83289, 10, -4 },
{ 77089, 10, -4 },
{ 103338, 10, -4 },
{ 53323, 10, -4 },
{ 61293, 10, -4 },
{ 113448, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 }
},
y {
{ -14037, 10, -4 },
{ 1401, 10, -3 },
{ -99, 10, -3 },
{ 401, 10, -3 },
{ 13898, 10, -4 },
{ 1599, 10, -3 },
{ 401, 10, -3 },
{ -1099, 10, -3 },
{ -99, 10, -3 },
{ -1599, 10, -3 },
{ -1099, 10, -3 },
{ 1401, 10, -3 },
{ 401, 10, -3 },
{ 2058, 10, -4 },
{ -99, 10, -3 },
{ -599, 10, -3 },
{ -41, 10, -4 },
{ 7402, 10, -4 },
{ -9546, 10, -4 },
{ 534, 10, -3 },
{ -11608, 10, -4 },
{ -4165, 10, -4 },
{ 711, 10, -3 },
{ -9913, 10, -4 },
{ -16816, 10, -4 },
{ -20739, 10, -4 },
{ -20739, 10, -4 },
{ 1401, 10, -3 },
{ 2021, 10, -3 },
{ 1401, 10, -3 },
{ 7951, 10, -4 },
{ -5739, 10, -4 },
{ -5739, 10, -4 },
{ -599, 10, -3 },
{ -14161, 10, -4 },
{ 9955, 10, -4 },
{ -17501, 10, -4 },
{ -5444, 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,
9,
9,
14,
17,
17,
18,
19,
20,
21
},
aid2 {
11,
16,
5,
17,
6,
18,
12,
11,
14,
16,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 434, 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 2
},
{
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
1058D838B874980860A2E091B1942008608600E8C8071000000E00000000000000200000000000
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-methyl-6,7-dihydro-4H-thie
no[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-methyl-6,7-dihydro-4H-thien
o[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-methyl-6,7-dihydro-
4H-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-methyl-6,7-dihydro-4H-thie
no[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-methyl-6,7-dihydro-4H-thie
no[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-methyl-6,7-dihydro-4H-thie
no[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/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)
10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IIZZXFYIZNJNIS-LLVKDONJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "312.10448232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H16N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2=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 "C[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 "312.10448232"
}
},
count {
heavy-atom 22,
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
}
}
}