PC-Compounds ::= {
{
id {
id cid 51205610
},
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
},
element {
o,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
7,
16,
10,
18,
11,
9,
12,
13,
8,
11,
17,
13,
14,
8,
10,
28,
29,
30,
11,
31,
32,
33,
34,
14,
19,
15,
20,
22,
35,
36,
18,
21,
37,
38,
39,
23,
24,
40,
25,
41,
26,
42,
43,
44,
45,
27,
46,
25,
47,
48,
27,
49,
50
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 10,
below 28,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 109371, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 1077, 10, -2 },
{ 99652, 10, -4 },
{ 114378, 10, -4 },
{ 92209, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 110806, 10, -4 },
{ 124163, 10, -4 },
{ 29061, 10, -4 },
{ 94272, 10, -4 },
{ 29061, 10, -4 },
{ 120591, 10, -4 },
{ 12727, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 88933, 10, -4 },
{ 86457, 10, -4 },
{ 78841, 10, -4 },
{ 72641, 10, -4 },
{ 66441, 10, -4 },
{ 106666, 10, -4 },
{ 128304, 10, -4 },
{ 29132, 10, -4 },
{ 88205, 10, -4 },
{ 9555, 10, -3 },
{ 100338, 10, -4 },
{ 29132, 10, -4 },
{ 122518, 10, -4 },
{ 133337, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 3002, 10, -4 },
{ 23002, 10, -4 },
{ -6998, 10, -4 },
{ 3002, 10, -4 },
{ 8002, 10, -4 },
{ -8977, 10, -4 },
{ 8002, 10, -4 },
{ 3002, 10, -4 },
{ 8002, 10, -4 },
{ 18002, 10, -4 },
{ 3002, 10, -4 },
{ 7053, 10, -4 },
{ -6885, 10, -4 },
{ -39, 10, -3 },
{ -13564, 10, -4 },
{ 8002, 10, -4 },
{ 18002, 10, -4 },
{ 18002, 10, -4 },
{ 16558, 10, -4 },
{ 1672, 10, -4 },
{ 2655, 10, -4 },
{ -23349, 10, -4 },
{ 23349, 10, -4 },
{ 18621, 10, -4 },
{ 11178, 10, -4 },
{ 7794, 10, -4 },
{ 1821, 10, -3 },
{ 1802, 10, -4 },
{ -1747, 10, -4 },
{ -1747, 10, -4 },
{ 12752, 10, -4 },
{ 12752, 10, -4 },
{ 16925, 10, -4 },
{ 23828, 10, -4 },
{ -83, 10, -2 },
{ -15876, 10, -4 },
{ 18002, 10, -4 },
{ 24202, 10, -4 },
{ 18002, 10, -4 },
{ 21173, 10, -4 },
{ -2942, 10, -4 },
{ -3544, 10, -4 },
{ -24627, 10, -4 },
{ -29415, 10, -4 },
{ -2207, 10, -3 },
{ 29548, 10, -4 },
{ 24514, 10, -4 },
{ 12456, 10, -4 },
{ 4673, 10, -4 },
{ 21331, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
12,
12,
14,
16,
16,
18,
19,
20,
21,
23,
24,
26
},
aid2 {
12,
13,
13,
14,
8,
14,
19,
20,
18,
21,
23,
24,
25,
26,
27,
25,
27
}
}
}
}
}
},
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 { 517, 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 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 '00000371E07B30000000000000000000000000000001600000003460
8000000000005891F400001E0000000000081CE1970633D6B70C1400A8012772740082882D2132
A009D820BEFC988F6EA2C4B9BB97382AEEC613DAE8279040000000000000000040200000000000
008040000000000000'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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylbenzi
midazol-1-yl)-N-methyl-acetamide"
},
{
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethyl-1-be
nzimidazolyl)-N-methylacetamide"
},
{
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-eth
ylbenzimidazol-1-yl)-N-methylacetamide"
},
{
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylbenzi
midazol-1-yl)-N-methylacetamide"
},
{
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylbenzi
midazol-1-yl)-N-methyl-ethanamide"
},
{
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylbenzi
midazol-1-yl)-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23N3O3/c1-3-20-22-16-8-4-5-9-17(16)24(20)13-2
1(25)23(2)12-15-14-26-18-10-6-7-11-19(18)27-15/h4-11,15H,3,12-14H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OSAIDIPVPBUXTL-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 { 34, 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 "365.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NC2=CC=CC=C2N1CC(=O)N(C)CC3COC4=CC=CC=C4O3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NC2=CC=CC=C2N1CC(=O)N(C)CC3COC4=CC=CC=C4O3"
},
{
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 { 566, 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 "365.17394160"
}
},
count {
heavy-atom 27,
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
}
}
}