PC-Compounds ::= {
{
id {
id cid 8927971
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
13,
20,
23,
6,
13,
32,
8,
11,
33,
8,
12,
7,
8,
24,
9,
10,
25,
26,
27,
28,
29,
30,
31,
12,
14,
15,
18,
16,
34,
17,
35,
17,
36,
37,
19,
38,
20,
39,
21,
22,
40,
23,
41,
42
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 24,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 13,
lbottom 38,
right 19,
rtop 39,
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,
41,
42
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 107564, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 93551, 10, -4 },
{ 100983, 10, -4 },
{ 109643, 10, -4 },
{ 59519, 10, -4 },
{ 61419, 10, -4 },
{ 77619, 10, -4 },
{ 83819, 10, -4 },
{ 77619, 10, -4 },
{ 67988, 10, -4 },
{ 59519, 10, -4 },
{ 57249, 10, -4 },
{ 64519, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 87487, 10, -4 },
{ 100335, 10, -4 },
{ 115307, 10, -4 }
},
y {
{ 12244, 10, -4 },
{ -14782, 10, -4 },
{ 3583, 10, -4 },
{ 20291, 10, -4 },
{ 4196, 10, -4 },
{ 12244, 10, -4 },
{ 20904, 10, -4 },
{ 12244, 10, -4 },
{ 20904, 10, -4 },
{ 29564, 10, -4 },
{ 17244, 10, -4 },
{ 7244, 10, -4 },
{ 3583, 10, -4 },
{ 22244, 10, -4 },
{ 2244, 10, -4 },
{ 17244, 10, -4 },
{ 7244, 10, -4 },
{ -5077, 10, -4 },
{ -5077, 10, -4 },
{ -13737, 10, -4 },
{ -22873, 10, -4 },
{ -29564, 10, -4 },
{ -24564, 10, -4 },
{ 6874, 10, -4 },
{ 20904, 10, -4 },
{ 14704, 10, -4 },
{ 20904, 10, -4 },
{ 27104, 10, -4 },
{ 32664, 10, -4 },
{ 34933, 10, -4 },
{ 26464, 10, -4 },
{ -1786, 10, -4 },
{ 26184, 10, -4 },
{ 28444, 10, -4 },
{ -3956, 10, -4 },
{ 20344, 10, -4 },
{ 4144, 10, -4 },
{ -10446, 10, -4 },
{ 292, 10, -4 },
{ -24162, 10, -4 },
{ -3573, 10, -3 },
{ -27086, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
11,
11,
12,
14,
15,
16,
20,
21,
22
},
aid2 {
20,
23,
8,
11,
8,
12,
3,
12,
14,
15,
16,
17,
17,
21,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 438, 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 2
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000001624000003000
0000000000005801FC00001E00100000000D2CE1970633D4B6C99440A801AF72F40082882DA532
A00999A13E7CD88C6EB2C4BD9B963928ECD613C8E9A79800000800000000000000200000000000
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)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-3-(2
-furyl)prop-2-enamide"
},
{
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)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-
furanyl)-2-propenamide"
},
{
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)-N-[(1S)-1-(1H-benzimidazol
-2-yl)-2-methylpropyl]-3-(furan-2-yl)prop-2-enamide"
},
{
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)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(fu
ran-2-yl)prop-2-enamide"
},
{
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)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-3-(f
uran-2-yl)prop-2-enamide"
},
{
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)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-3-(2
-furyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H19N3O2/c1-12(2)17(18-19-14-7-3-4-8-15(14)20-1
8)21-16(22)10-9-13-6-5-11-23-13/h3-12,17H,1-2H3,(H,19,20)(H,21,22)/b10-9+/t17-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OEFNEVLCICHTOJ-FVNWOWOISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "309.147726857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H19N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "309.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)C=CC3=CC=CO3"
},
{
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)[C@@H](C1=NC2=CC=CC=C2N1)NC(=O)/C=C/C3=CC=CO3"
},
{
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 { 709, 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 "309.147726857"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}