PC-Compounds ::= {
{
id {
id cid 52107934
},
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,
o,
n,
n,
n,
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,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
13,
20,
19,
26,
19,
21,
27,
8,
10,
11,
8,
12,
9,
19,
37,
9,
14,
28,
12,
15,
13,
29,
30,
16,
31,
32,
33,
34,
35,
17,
36,
18,
38,
18,
39,
40,
21,
22,
23,
24,
41,
25,
42,
25,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 14,
bottom 8,
below 28,
parity counterclockwise,
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 {
{ 46318, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 52531, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 43211, 10, -4 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77619, 10, -4 },
{ 39639, 10, -4 },
{ 42746, 10, -4 },
{ 29854, 10, -4 },
{ 36067, 10, -4 },
{ 23176, 10, -4 },
{ 26282, 10, -4 },
{ 92619, 10, -4 },
{ 55637, 10, -4 },
{ 68819, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 72988, 10, -4 },
{ 70719, 10, -4 },
{ 62249, 10, -4 },
{ 2866, 10, -3 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 27928, 10, -4 },
{ 37993, 10, -4 },
{ 17109, 10, -4 },
{ 22142, 10, -4 },
{ 92619, 10, -4 },
{ 98819, 10, -4 },
{ 92619, 10, -4 },
{ 61531, 10, -4 },
{ 57564, 10, -4 },
{ 49744, 10, -4 }
},
y {
{ 11653, 10, -4 },
{ -40168, 10, -4 },
{ -22848, 10, -4 },
{ 30663, 10, -4 },
{ -14801, 10, -4 },
{ -30895, 10, -4 },
{ -31508, 10, -4 },
{ -22848, 10, -4 },
{ -22848, 10, -4 },
{ -17848, 10, -4 },
{ -5295, 10, -4 },
{ -27848, 10, -4 },
{ 2148, 10, -4 },
{ -14188, 10, -4 },
{ -12848, 10, -4 },
{ -32848, 10, -4 },
{ -17848, 10, -4 },
{ -27848, 10, -4 },
{ -31508, 10, -4 },
{ 19096, 10, -4 },
{ 28601, 10, -4 },
{ 17034, 10, -4 },
{ 36044, 10, -4 },
{ 24477, 10, -4 },
{ 33982, 10, -4 },
{ -40168, 10, -4 },
{ 40168, 10, -4 },
{ -22848, 10, -4 },
{ -8216, 10, -4 },
{ -416, 10, -4 },
{ 5068, 10, -4 },
{ -2731, 10, -4 },
{ -17288, 10, -4 },
{ -8818, 10, -4 },
{ -11088, 10, -4 },
{ -6648, 10, -4 },
{ -36878, 10, -4 },
{ -39048, 10, -4 },
{ -14748, 10, -4 },
{ -30948, 10, -4 },
{ 1114, 10, -3 },
{ 41937, 10, -4 },
{ 23198, 10, -4 },
{ 38596, 10, -4 },
{ -46368, 10, -4 },
{ -40168, 10, -4 },
{ -33968, 10, -4 },
{ 38242, 10, -4 },
{ 46062, 10, -4 },
{ 42094, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
10,
10,
12,
15,
16,
17,
20,
20,
21,
22,
23,
24
},
aid2 {
8,
10,
8,
12,
7,
12,
15,
16,
17,
18,
18,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 478, 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 5
},
{
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 8
},
{
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 '00000371E07B38000000000000000000000000000001600000003060
0000000000005801F400001E0010000000082CE1970633DEB7CC1400A80126627C0082882D2132
A009D8A03EFC998F6EA2C4B99B97382AECD613DAE8279040000000000000000040200000000000
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 "methyl
N-[(1S)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate"
},
{
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-[(1S)-1-[1-[2-(2-methoxyphenoxy)ethyl]-2-benzimidazolyl]
ethyl]carbamic acid methyl ester"
},
{
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 "methyl
N-[(1S)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl
]carbamate"
},
{
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 "methyl
N-[(1S)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate"
},
{
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 "methyl
N-[(1S)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate"
},
{
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-[(1S)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]
ethyl]carbamic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H23N3O4/c1-14(21-20(24)26-3)19-22-15-8-4-5-9-1
6(15)23(19)12-13-27-18-11-7-6-10-17(18)25-2/h4-11,14H,12-13H2,1-3H3,(H,21,24)/
t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DLRVIEWBLQIAND-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.16885622"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)NC(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)NC(=O)OC"
},
{
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 { 746, 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 "369.16885622"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}