PC-Compounds ::= {
{
id {
id cid 6603344
},
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
},
element {
cl,
s,
o,
o,
n,
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,
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,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
18,
18,
19,
19,
20,
21,
21,
21,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
31
},
aid2 {
55,
22,
27,
17,
22,
29,
14,
15,
36,
12,
39,
40,
8,
17,
22,
23,
29,
46,
11,
12,
32,
33,
13,
15,
17,
34,
14,
16,
18,
35,
19,
37,
20,
38,
20,
41,
42,
23,
24,
25,
26,
28,
43,
44,
30,
45,
31,
47,
29,
48,
49,
50,
51,
52,
31,
53,
54
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 10,
bottom 17,
below 34,
parity clockwise,
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
},
conformers {
{
x {
{ 100138, 10, -4 },
{ 45105, 10, -4 },
{ 42286, 10, -4 },
{ 38957, 10, -4 },
{ 32152, 10, -4 },
{ 51722, 10, -4 },
{ 57666, 10, -4 },
{ 57684, 10, -4 },
{ 55439, 10, -4 },
{ 35259, 10, -4 },
{ 32152, 10, -4 },
{ 45044, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 1403, 10, -3 },
{ 4815, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 5907, 10, -3 },
{ 48178, 10, -4 },
{ 52366, 10, -4 },
{ 68848, 10, -4 },
{ 55996, 10, -4 },
{ 42588, 10, -4 },
{ 51809, 10, -4 },
{ 75552, 10, -4 },
{ 48735, 10, -4 },
{ 46218, 10, -4 },
{ 39514, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 43118, 10, -4 },
{ 44188, 10, -4 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 57789, 10, -4 },
{ 49796, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 66515, 10, -4 },
{ 741, 10, -2 },
{ 60153, 10, -4 },
{ 61502, 10, -4 },
{ 38431, 10, -4 },
{ 55618, 10, -4 },
{ 57288, 10, -4 },
{ 80152, 10, -4 },
{ 79708, 10, -4 },
{ 70951, 10, -4 },
{ 44312, 10, -4 },
{ 33452, 10, -4 },
{ 110138, 10, -4 }
},
y {
{ 62411, 10, -4 },
{ 71016, 10, -4 },
{ 5342, 10, -3 },
{ 90048, 10, -4 },
{ 8153, 10, -4 },
{ 28372, 10, -4 },
{ 48394, 10, -4 },
{ 58394, 10, -4 },
{ 95372, 10, -4 },
{ 33752, 10, -4 },
{ 24247, 10, -4 },
{ 35815, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 162, 10, -2 },
{ 262, 10, -2 },
{ 4532, 10, -3 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112308, 10, -4 },
{ 615, 10, -2 },
{ 104888, 10, -4 },
{ 110211, 10, -4 },
{ 121823, 10, -4 },
{ 106984, 10, -4 },
{ 78436, 10, -4 },
{ 117631, 10, -4 },
{ 87952, 10, -4 },
{ 123919, 10, -4 },
{ 1165, 10, -2 },
{ 39949, 10, -4 },
{ 34626, 10, -4 },
{ 29922, 10, -4 },
{ 162, 10, -2 },
{ 2259, 10, -4 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 2965, 10, -3 },
{ 22478, 10, -4 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 104467, 10, -4 },
{ 106917, 10, -4 },
{ 126424, 10, -4 },
{ 94072, 10, -4 },
{ 102383, 10, -4 },
{ 73544, 10, -4 },
{ 81337, 10, -4 },
{ 113475, 10, -4 },
{ 122232, 10, -4 },
{ 121788, 10, -4 },
{ 129819, 10, -4 },
{ 117799, 10, -4 },
{ 62411, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
7,
7,
8,
11,
11,
12,
13,
13,
14,
16,
18,
19,
21,
21,
23,
25,
26,
30
},
aid2 {
17,
22,
14,
15,
8,
17,
22,
13,
15,
6,
14,
16,
18,
19,
20,
20,
23,
25,
26,
30,
31,
31
}
}
}
}
}
},
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 { 568, 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 4
},
{
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 '00000371E07BB000440000000000000000000000000162C000003060
0000000000005801FC00001E04180000000C28C5DE04BEC0F2C99448AA03357754009280207902
301AD9A1B864980A60F2C091918D2008649C00C8C80798D9F28E80000000000200000000000000
040000000000000000'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 "2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazo
l-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide;hydrochloride"
},
{
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 "2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazo
l-2-yl]thio]-N-(2-ethylphenyl)acetamide;hydrochloride"
},
{
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 "2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-
1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide;hydrochloride"
},
{
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 "2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazo
l-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide;hydrochloride"
},
{
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 "2-[[5-[(1S)-1-azanyl-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiaz
ol-2-yl]sulfanyl]-N-(2-ethylphenyl)ethanamide;hydrochloride"
},
{
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 "2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazo
l-2-yl]thio]-N-(2-ethylphenyl)acetamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H23N5O2S.ClH/c1-2-14-7-3-5-9-18(14)25-20(28)13
-30-22-27-26-21(29-22)17(23)11-15-12-24-19-10-6-4-8-16(15)19;/h3-10,12,17,24H,
2,11,13,23H2,1H3,(H,25,28);1H/t17-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OPEFYTUMEVROIB-LMOVPXPDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.1339239"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24ClN5O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=CC=C1NC(=O)CSC2=NN=C(O2)C(CC3=CNC4=CC=CC=C43)N.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=CC=C1NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N
.Cl"
},
{
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 { 135, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.1339239"
}
},
count {
heavy-atom 31,
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 2,
tautomers -1
}
}
}