PC-Compounds ::= {
{
id {
id cid 51269929
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
11,
20,
23,
6,
9,
11,
10,
12,
31,
10,
13,
7,
10,
24,
8,
25,
26,
9,
27,
28,
29,
30,
14,
13,
15,
16,
19,
32,
17,
33,
18,
34,
18,
35,
36,
20,
37,
21,
22,
38,
23,
39,
40
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 10,
below 24,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 11,
lbottom 32,
right 19,
rtop 37,
rbottom 20,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 55625, 10, -4 },
{ 7362, 10, -3 },
{ 68497, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 68497, 10, -4 },
{ 78007, 10, -4 },
{ 78007, 10, -4 },
{ 52619, 10, -4 },
{ 65406, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72098, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 69008, 10, -4 },
{ 75699, 10, -4 },
{ 85644, 10, -4 },
{ 89712, 10, -4 },
{ 8228, 10, -3 },
{ 59804, 10, -4 },
{ 63127, 10, -4 },
{ 71018, 10, -4 },
{ 79296, 10, -4 },
{ 84173, 10, -4 },
{ 84173, 10, -4 },
{ 79296, 10, -4 },
{ 48709, 10, -4 },
{ 78162, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 62943, 10, -4 },
{ 88744, 10, -4 },
{ 95776, 10, -4 },
{ 82928, 10, -4 }
},
y {
{ -3698, 10, -4 },
{ 28378, 10, -4 },
{ -15288, 10, -4 },
{ -1533, 10, -3 },
{ -31425, 10, -4 },
{ -23378, 10, -4 },
{ -31468, 10, -4 },
{ -28378, 10, -4 },
{ -18378, 10, -4 },
{ -23378, 10, -4 },
{ -5777, 10, -4 },
{ -18378, 10, -4 },
{ -28378, 10, -4 },
{ 1654, 10, -4 },
{ -13378, 10, -4 },
{ -33378, 10, -4 },
{ -18378, 10, -4 },
{ -28378, 10, -4 },
{ 11165, 10, -4 },
{ 18596, 10, -4 },
{ 17551, 10, -4 },
{ 26686, 10, -4 },
{ 33378, 10, -4 },
{ -17854, 10, -4 },
{ -34568, 10, -4 },
{ -37132, 10, -4 },
{ -34442, 10, -4 },
{ -2773, 10, -3 },
{ -19026, 10, -4 },
{ -12313, 10, -4 },
{ -9437, 10, -4 },
{ 365, 10, -4 },
{ -7178, 10, -4 },
{ -39578, 10, -4 },
{ -15278, 10, -4 },
{ -31478, 10, -4 },
{ 12454, 10, -4 },
{ 12182, 10, -4 },
{ 27976, 10, -4 },
{ 39544, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
12,
12,
13,
15,
16,
17,
20,
21,
22
},
aid2 {
20,
23,
10,
12,
10,
13,
10,
13,
15,
16,
17,
18,
18,
21,
22,
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 { 467, 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 3
},
{
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 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 '00000371E07B3000000000000000000000000000000162C480003000
0000000000005801FC00001E0010000000082CE1970631D4B7C99440A801AF72F40082882DA532
A00999213E7CD88C6EB2C4BD9B963928ECD613C8E9A79800000000000000000000200000000000
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 "(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(2-furyl
)prop-2-en-1-one"
},
{
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 "(E)-1-[2-(1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-(2-furan
yl)-2-propen-1-one"
},
{
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 "(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-
yl]-3-(furan-2-yl)prop-2-en-1-one"
},
{
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 "(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(furan-2
-yl)prop-2-en-1-one"
},
{
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 "(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(furan-2
-yl)prop-2-en-1-one"
},
{
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 "(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidino]-3-(2-furyl)pro
p-2-en-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H17N3O2/c22-17(10-9-13-5-4-12-23-13)21-11-3-8-
16(21)18-19-14-6-1-2-7-15(14)20-18/h1-2,4-7,9-10,12,16H,3,8,11H2,(H,19,20)/b10
-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OZGLYOXYNAVOBK-MDZDMXLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "307.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(N(C1)C(=O)C=CC2=CC=CO2)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(N(C1)C(=O)/C=C/C2=CC=CO2)C3=NC4=CC=CC=C4N3"
},
{
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 { 621, 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 "307.132076794"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}