PC-Compounds ::= {
{
id {
id cid 42794006
},
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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,
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,
9,
10,
10,
10,
10,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
11,
21,
24,
6,
8,
11,
13,
16,
42,
13,
17,
7,
30,
31,
9,
32,
33,
14,
34,
35,
15,
36,
37,
11,
12,
38,
39,
13,
40,
41,
18,
21,
19,
20,
17,
22,
23,
24,
43,
25,
44,
26,
45,
46,
27,
47,
28,
48,
49,
29,
50,
29,
51,
28,
52,
53,
54
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 109643, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 97619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 93551, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 107564, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 100983, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77619, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 48709, 10, -4 },
{ 87487, 10, -4 },
{ 56419, 10, -4 },
{ 80719, 10, -4 },
{ 111713, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 100335, 10, -4 },
{ 64519, 10, -4 },
{ 88819, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 80719, 10, -4 }
},
y {
{ 23341, 10, -4 },
{ -13467, 10, -4 },
{ 602, 10, -3 },
{ 31388, 10, -4 },
{ 15293, 10, -4 },
{ -264, 10, -3 },
{ -264, 10, -3 },
{ 602, 10, -3 },
{ -113, 10, -2 },
{ 1468, 10, -3 },
{ 1468, 10, -3 },
{ 23341, 10, -4 },
{ 23341, 10, -4 },
{ -264, 10, -3 },
{ -19961, 10, -4 },
{ 28341, 10, -4 },
{ 18341, 10, -4 },
{ -11776, 10, -4 },
{ -28621, 10, -4 },
{ -19961, 10, -4 },
{ -3685, 10, -4 },
{ 33341, 10, -4 },
{ 13341, 10, -4 },
{ -18467, 10, -4 },
{ -37281, 10, -4 },
{ -28621, 10, -4 },
{ 28341, 10, -4 },
{ 18341, 10, -4 },
{ -37281, 10, -4 },
{ -8746, 10, -4 },
{ -4761, 10, -4 },
{ 3466, 10, -4 },
{ -52, 10, -3 },
{ 8141, 10, -4 },
{ 12126, 10, -4 },
{ -7315, 10, -4 },
{ -15286, 10, -4 },
{ 1256, 10, -3 },
{ 8575, 10, -4 },
{ 25461, 10, -4 },
{ 29446, 10, -4 },
{ 37281, 10, -4 },
{ -13065, 10, -4 },
{ -28621, 10, -4 },
{ -14591, 10, -4 },
{ 922, 10, -4 },
{ 39541, 10, -4 },
{ 7141, 10, -4 },
{ -24633, 10, -4 },
{ -4265, 10, -3 },
{ -28621, 10, -4 },
{ 31441, 10, -4 },
{ 15241, 10, -4 },
{ -4265, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
22,
23,
25,
26,
27
},
aid2 {
21,
24,
13,
16,
13,
17,
18,
21,
19,
20,
17,
22,
23,
24,
25,
26,
27,
28,
29,
29,
28
}
}
}
}
}
},
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 { 508, 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 9
},
{
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 '00000371E07B30000000000000000000000000000001624000003060
0000000000005801FC00001E00100000000C08E19F0631D4B7C99440A8032F72F40082882DA532
A00999213E7CD88C6EBAC4BD9B963928EED613C8E9A73480800E00000000000000200000000000
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 "3-(1H-benzimidazol-2-yl)-N-(3-furylmethyl)-N-(3-phenylprop
yl)propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-(3-furanylmethyl)-N-(3-phenylpr
opyl)propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-(furan-3-ylmethyl
)-N-(3-phenylpropyl)propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-(furan-3-ylmethyl)-N-(3-phenylp
ropyl)propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-(furan-3-ylmethyl)-N-(3-phenylp
ropyl)propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-(3-furfuryl)-N-(3-phenylpropyl)
propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25N3O2/c28-24(13-12-23-25-21-10-4-5-11-22(21)
26-23)27(17-20-14-16-29-18-20)15-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,14,16,18H,
6,9,12-13,15,17H2,(H,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CGHQTHZZVDFLJU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "387.19467705"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CCCN(CC2=COC=C2)C(=O)CCC3=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 "C1=CC=C(C=C1)CCCN(CC2=COC=C2)C(=O)CCC3=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 "387.19467705"
}
},
count {
heavy-atom 29,
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
}
}
}