PC-Compounds ::= {
{
id {
id cid 50789407
},
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,
55,
56,
57,
58,
59,
60,
61
},
element {
o,
o,
o,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
21,
30,
19,
31,
10,
11,
41,
8,
19,
42,
10,
14,
26,
31,
56,
12,
18,
34,
10,
13,
35,
36,
14,
16,
21,
37,
38,
17,
39,
40,
20,
16,
19,
22,
43,
23,
24,
44,
45,
46,
22,
47,
25,
48,
27,
49,
28,
50,
29,
51,
27,
28,
52,
53,
30,
54,
55,
32,
33,
57,
58,
59,
60,
61
},
order {
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 12,
bottom 18,
below 34,
parity any,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 26691, 10, -4 },
{ 70468, 10, -4 },
{ 166747, 10, -4 },
{ 105911, 10, -4 },
{ 61808, 10, -4 },
{ 105911, 10, -4 },
{ 166747, 10, -4 },
{ 53147, 10, -4 },
{ 121747, 10, -4 },
{ 111747, 10, -4 },
{ 96448, 10, -4 },
{ 44487, 10, -4 },
{ 126747, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 87788, 10, -4 },
{ 136747, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 35827, 10, -4 },
{ 79128, 10, -4 },
{ 141747, 10, -4 },
{ 141747, 10, -4 },
{ 34782, 10, -4 },
{ 156747, 10, -4 },
{ 151747, 10, -4 },
{ 151747, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 171747, 10, -4 },
{ 181747, 10, -4 },
{ 186747, 10, -4 },
{ 53147, 10, -4 },
{ 127573, 10, -4 },
{ 12067, 10, -3 },
{ 40502, 10, -4 },
{ 48472, 10, -4 },
{ 120921, 10, -4 },
{ 127823, 10, -4 },
{ 107837, 10, -4 },
{ 61808, 10, -4 },
{ 87788, 10, -4 },
{ 59347, 10, -4 },
{ 53147, 10, -4 },
{ 46947, 10, -4 },
{ 87788, 10, -4 },
{ 73759, 10, -4 },
{ 138647, 10, -4 },
{ 138647, 10, -4 },
{ 39389, 10, -4 },
{ 154847, 10, -4 },
{ 154847, 10, -4 },
{ 22478, 10, -4 },
{ 13834, 10, -4 },
{ 169847, 10, -4 },
{ 187573, 10, -4 },
{ 18067, 10, -3 },
{ 181377, 10, -4 },
{ 189847, 10, -4 },
{ 192116, 10, -4 }
},
y {
{ 7911, 10, -4 },
{ 21978, 10, -4 },
{ -24003, 10, -4 },
{ 10026, 10, -4 },
{ 6978, 10, -4 },
{ -6069, 10, -4 },
{ -6682, 10, -4 },
{ 11978, 10, -4 },
{ 1978, 10, -4 },
{ 1978, 10, -4 },
{ 6978, 10, -4 },
{ 6978, 10, -4 },
{ -6682, 10, -4 },
{ -3022, 10, -4 },
{ 6978, 10, -4 },
{ 11978, 10, -4 },
{ -6682, 10, -4 },
{ 21978, 10, -4 },
{ 11978, 10, -4 },
{ -8022, 10, -4 },
{ 11978, 10, -4 },
{ -3022, 10, -4 },
{ 1978, 10, -4 },
{ -15342, 10, -4 },
{ 21923, 10, -4 },
{ -6682, 10, -4 },
{ 1978, 10, -4 },
{ -15342, 10, -4 },
{ 24003, 10, -4 },
{ 15342, 10, -4 },
{ -15342, 10, -4 },
{ -15342, 10, -4 },
{ -24003, 10, -4 },
{ 5778, 10, -4 },
{ 4099, 10, -4 },
{ 8084, 10, -4 },
{ 2229, 10, -4 },
{ 2229, 10, -4 },
{ -8803, 10, -4 },
{ -12788, 10, -4 },
{ 15919, 10, -4 },
{ 778, 10, -4 },
{ 18178, 10, -4 },
{ 21978, 10, -4 },
{ 28178, 10, -4 },
{ 21978, 10, -4 },
{ -14222, 10, -4 },
{ -6122, 10, -4 },
{ 7348, 10, -4 },
{ -20712, 10, -4 },
{ 26072, 10, -4 },
{ 7348, 10, -4 },
{ -20712, 10, -4 },
{ 29666, 10, -4 },
{ 14694, 10, -4 },
{ -1313, 10, -4 },
{ -13222, 10, -4 },
{ -9236, 10, -4 },
{ -27102, 10, -4 },
{ -29372, 10, -4 },
{ -20903, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
6,
6,
8,
11,
11,
14,
15,
15,
17,
17,
20,
21,
23,
24,
25,
26,
26,
29
},
aid2 {
21,
30,
10,
11,
10,
14,
18,
14,
16,
20,
16,
22,
23,
24,
22,
25,
27,
28,
29,
27,
28,
30
}
}
}
}
}
},
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 { 651, 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 3
},
{
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 '00000371E07BB0000000000000000000000000000001624000003060
0000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532
A00999A13E7CD88C6EBAC4BD9B963928EED613C8E9A79CC9A09E08000040000000201000008000
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 "N-[2-(2-furyl)-1-methyl-ethyl]-2-[2-[4-(propanoylamino)phe
nyl]ethyl]-3H-benzimidazole-5-carboxamide"
},
{
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 "N-[1-(2-furanyl)propan-2-yl]-2-[2-[4-(1-oxopropylamino)phe
nyl]ethyl]-3H-benzimidazole-5-carboxamide"
},
{
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 "N-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylami
no)phenyl]ethyl]-3H-benzimidazole-5-carboxamide"
},
{
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 "N-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phen
yl]ethyl]-3H-benzimidazole-5-carboxamide"
},
{
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 "N-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phen
yl]ethyl]-3H-benzimidazole-5-carboxamide"
},
{
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 "N-[2-(2-furyl)-1-methyl-ethyl]-2-[2-(4-propionamidophenyl)
ethyl]-3H-benzimidazole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H28N4O3/c1-3-25(31)28-20-10-6-18(7-11-20)8-13-
24-29-22-12-9-19(16-23(22)30-24)26(32)27-17(2)15-21-5-4-14-33-21/h4-7,9-12,14,
16-17H,3,8,13,15H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SHEGRWCGAHNUGB-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 { 42, 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 "444.21614077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)NC1=CC=C(C=C1)CCC2=NC3=C(N2)C=C(C=C3)C(=O)NC(C)CC4=
CC=CO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)NC1=CC=C(C=C1)CCC2=NC3=C(N2)C=C(C=C3)C(=O)NC(C)CC4=
CC=CO4"
},
{
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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.21614077"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}