PC-Compounds ::= {
{
id {
id cid 40437645
},
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
},
element {
cl,
s,
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
30,
30,
30
},
aid2 {
28,
9,
10,
7,
22,
13,
12,
13,
35,
10,
11,
13,
21,
31,
10,
14,
15,
11,
16,
20,
18,
19,
18,
32,
19,
33,
17,
34,
23,
26,
36,
37,
23,
38,
39,
40,
41,
24,
27,
42,
25,
43,
28,
30,
44,
45,
46,
29,
47,
29,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 21,
bottom 13,
below 31,
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
},
conformers {
{
x {
{ 161279, 10, -4 },
{ 55443, 10, -4 },
{ 121279, 10, -4 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 55443, 10, -4 },
{ 116279, 10, -4 },
{ 71279, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 91279, 10, -4 },
{ 106279, 10, -4 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 3732, 10, -3 },
{ 121279, 10, -4 },
{ 131279, 10, -4 },
{ 2866, 10, -3 },
{ 136279, 10, -4 },
{ 146279, 10, -4 },
{ 2, 10, 0 },
{ 136279, 10, -4 },
{ 151279, 10, -4 },
{ 146279, 10, -4 },
{ 151279, 10, -4 },
{ 122479, 10, -4 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 3732, 10, -3 },
{ 104379, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 3732, 10, -3 },
{ 126648, 10, -4 },
{ 124379, 10, -4 },
{ 11591, 10, -3 },
{ 23291, 10, -4 },
{ 133179, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 133179, 10, -4 },
{ 149379, 10, -4 },
{ 14591, 10, -3 },
{ 154379, 10, -4 },
{ 156648, 10, -4 }
},
y {
{ -5, 10, -1 },
{ 20368, 10, -4 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 1232, 10, -3 },
{ 4273, 10, -4 },
{ 366, 10, -3 },
{ 1232, 10, -3 },
{ 1732, 10, -3 },
{ 1232, 10, -3 },
{ 7321, 10, -4 },
{ 1232, 10, -3 },
{ 366, 10, -3 },
{ 20981, 10, -4 },
{ 366, 10, -3 },
{ 2232, 10, -3 },
{ 1732, 10, -3 },
{ 20981, 10, -4 },
{ 366, 10, -3 },
{ 2321, 10, -4 },
{ 1232, 10, -3 },
{ -5, 10, -1 },
{ 7321, 10, -4 },
{ -1366, 10, -3 },
{ -1366, 10, -3 },
{ 2232, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ -2232, 10, -3 },
{ 366, 10, -3 },
{ 2635, 10, -3 },
{ -1709, 10, -4 },
{ 28521, 10, -4 },
{ 1769, 10, -3 },
{ 2635, 10, -3 },
{ -1709, 10, -4 },
{ -3879, 10, -4 },
{ 9221, 10, -4 },
{ 1769, 10, -3 },
{ 1542, 10, -3 },
{ 4221, 10, -4 },
{ -1903, 10, -3 },
{ 2769, 10, -3 },
{ 2542, 10, -3 },
{ 16951, 10, -4 },
{ 903, 10, -3 },
{ 903, 10, -3 },
{ -2542, 10, -3 },
{ -2769, 10, -3 },
{ -1922, 10, -3 }
},
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 {
2,
2,
6,
6,
7,
8,
8,
9,
9,
11,
12,
12,
14,
15,
16,
17,
20,
22,
22,
24,
25,
27,
28
},
aid2 {
9,
10,
10,
11,
3,
14,
15,
11,
16,
20,
18,
19,
18,
19,
17,
23,
23,
24,
27,
25,
28,
29,
29
}
}
}
}
}
},
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 { 586, 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 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 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 '00000371E07B30004400000000000000000000000001600000003060
C000000000005801F400001E06100000000C1EA1DE2232C7B2C81408AC032572540283F8A0612F
3848983D766E980E26A2E5B39F873828E4D411F8E80790C0100E08200180000101001040030000
020200000000000000'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-chloro-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benz
othiazol-2-yl)phenyl]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-chloro-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzo
thiazol-2-yl)phenyl]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-chloro-3-methylphenoxy)-N-[4-(6-me
thyl-1,3-benzothiazol-2-yl)phenyl]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-chloro-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzo
thiazol-2-yl)phenyl]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-chloranyl-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-b
enzothiazol-2-yl)phenyl]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-chloro-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benz
othiazol-2-yl)phenyl]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/C24H21ClN2O2S/c1-14-4-11-21-22(12-14)30-24(27-21)
17-5-7-18(8-6-17)26-23(28)16(3)29-19-9-10-20(25)15(2)13-19/h4-13,16H,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 "BQJHHEMKEDYDCV-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 { 67, 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 "436.1012268"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H21ClN2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C(C)OC4=CC(=C(C=C
4)Cl)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)[C@H](C)OC4=CC(=C
(C=C4)Cl)C"
},
{
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 { 795, 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 "436.1012268"
}
},
count {
heavy-atom 30,
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
}
}
}