PC-Compounds ::= {
{
id {
id cid 51545749
},
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
},
element {
s,
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
17,
23,
8,
12,
18,
31,
11,
25,
32,
9,
11,
36,
17,
24,
11,
14,
33,
10,
34,
35,
15,
16,
19,
20,
17,
21,
22,
37,
38,
39,
18,
40,
26,
41,
25,
21,
42,
22,
43,
44,
45,
24,
27,
28,
26,
46,
29,
47,
30,
48,
30,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 14,
bottom 11,
below 33,
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,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 122619, 10, -4 },
{ 112619, 10, -4 },
{ 142619, 10, -4 },
{ 112619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 107619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 122619, 10, -4 },
{ 137619, 10, -4 },
{ 52619, 10, -4 },
{ 127619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 137619, 10, -4 },
{ 142619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 127619, 10, -4 },
{ 152619, 10, -4 },
{ 100719, 10, -4 },
{ 128445, 10, -4 },
{ 121542, 10, -4 },
{ 109519, 10, -4 },
{ 87249, 10, -4 },
{ 89519, 10, -4 },
{ 97988, 10, -4 },
{ 116419, 10, -4 },
{ 140719, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 148819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 122249, 10, -4 },
{ 130719, 10, -4 },
{ 132988, 10, -4 },
{ 152619, 10, -4 },
{ 158819, 10, -4 },
{ 152619, 10, -4 }
},
y {
{ 33358, 10, -4 },
{ 25311, 10, -4 },
{ -26651, 10, -4 },
{ 25311, 10, -4 },
{ -26651, 10, -4 },
{ 799, 10, -3 },
{ 17264, 10, -4 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ -67, 10, -3 },
{ 16651, 10, -4 },
{ 25311, 10, -4 },
{ 25311, 10, -4 },
{ 799, 10, -3 },
{ -933, 10, -3 },
{ -67, 10, -3 },
{ 25311, 10, -4 },
{ -1799, 10, -3 },
{ 33971, 10, -4 },
{ 16651, 10, -4 },
{ 33971, 10, -4 },
{ 16651, 10, -4 },
{ 30311, 10, -4 },
{ 20311, 10, -4 },
{ -1799, 10, -3 },
{ -933, 10, -3 },
{ 35311, 10, -4 },
{ 15311, 10, -4 },
{ 30311, 10, -4 },
{ 20311, 10, -4 },
{ -35311, 10, -4 },
{ -26651, 10, -4 },
{ 2202, 10, -3 },
{ 10111, 10, -4 },
{ 14096, 10, -4 },
{ 2621, 10, -4 },
{ 1109, 10, -3 },
{ 2621, 10, -4 },
{ 489, 10, -3 },
{ -933, 10, -3 },
{ 4699, 10, -4 },
{ 3934, 10, -3 },
{ 11281, 10, -4 },
{ 3934, 10, -3 },
{ 11281, 10, -4 },
{ -933, 10, -3 },
{ 41511, 10, -4 },
{ 9111, 10, -4 },
{ 33411, 10, -4 },
{ 17211, 10, -4 },
{ -38411, 10, -4 },
{ -4068, 10, -3 },
{ -32211, 10, -4 },
{ -32851, 10, -4 },
{ -26651, 10, -4 },
{ -20451, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
10,
10,
12,
12,
13,
13,
15,
16,
18,
19,
20,
23,
23,
24,
25,
27,
28,
29
},
aid2 {
17,
23,
17,
24,
2,
15,
16,
19,
20,
21,
22,
18,
26,
25,
21,
22,
24,
27,
28,
26,
29,
30,
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 { 601, 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 6
},
{
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 '00000371E07B38004000000000000000000000000001600000003060
C000000000005801F400001E04100000000C1CE1DE0632C7B2C81408AC032572540283F8A0612A
384898BD7EEC980F26A2E4B19F87382AE4D611FAE807B0D0120E20000100000041004000020000
008200000000000000'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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox
yphenyl)methyl]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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox
yphenyl)methyl]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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-
[(3,4-dimethoxyphenyl)methyl]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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox
yphenyl)methyl]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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox
yphenyl)methyl]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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-veratryl-propi
onamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H24N2O4S/c1-16(24(28)26-15-17-8-13-21(29-2)22(
14-17)30-3)31-19-11-9-18(10-12-19)25-27-20-6-4-5-7-23(20)32-25/h4-14,16H,15H2,
1-3H3,(H,26,28)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ALNFCBYWZHITMU-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "448.14567842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H24N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.5"
},
{
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(=O)NCC1=CC(=C(C=C1)OC)OC)OC2=CC=C(C=C2)C3=NC4=CC=CC=C
4S3"
},
{
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](C(=O)NCC1=CC(=C(C=C1)OC)OC)OC2=CC=C(C=C2)C3=NC4=CC
=CC=C4S3"
},
{
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 { 979, 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 "448.14567842"
}
},
count {
heavy-atom 32,
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
}
}
}