PC-Compounds ::= {
{
id {
id cid 5781107
},
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
},
element {
s,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
16,
17,
14,
17,
20,
8,
12,
14,
6,
20,
43,
17,
21,
22,
9,
13,
27,
10,
28,
29,
11,
30,
31,
12,
32,
33,
34,
35,
15,
36,
37,
16,
38,
39,
40,
41,
42,
19,
20,
22,
21,
23,
24,
44,
25,
45,
26,
46,
26,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 13,
below 27,
parity any,
type tetrahedral
},
planar {
left 18,
ltop 19,
lbottom 22,
right 20,
rtop 3,
rbottom 5,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 46844, 10, -4 },
{ 40696, 10, -4 },
{ 44026, 10, -4 },
{ 57178, 10, -4 },
{ 59405, 10, -4 },
{ 59422, 10, -4 },
{ 46783, 10, -4 },
{ 66956, 10, -4 },
{ 7366, 10, -3 },
{ 70586, 10, -4 },
{ 60809, 10, -4 },
{ 54104, 10, -4 },
{ 7003, 10, -3 },
{ 50474, 10, -4 },
{ 79808, 10, -4 },
{ 53548, 10, -4 },
{ 49917, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 628, 10, -2 },
{ 77469, 10, -4 },
{ 7914, 10, -3 },
{ 76728, 10, -4 },
{ 70814, 10, -4 },
{ 63141, 10, -4 },
{ 55556, 10, -4 },
{ 50296, 10, -4 },
{ 48625, 10, -4 },
{ 63889, 10, -4 },
{ 69803, 10, -4 },
{ 78508, 10, -4 },
{ 8587, 10, -3 },
{ 81107, 10, -4 },
{ 57356, 10, -4 },
{ 59027, 10, -4 },
{ 64415, 10, -4 },
{ 58819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 5979, 10, -4 },
{ 25011, 10, -4 },
{ -11617, 10, -4 },
{ 30334, 10, -4 },
{ -16644, 10, -4 },
{ -6644, 10, -4 },
{ -45317, 10, -4 },
{ 28238, 10, -4 },
{ 35658, 10, -4 },
{ 45174, 10, -4 },
{ 4727, 10, -3 },
{ 3985, 10, -3 },
{ 18722, 10, -4 },
{ 22914, 10, -4 },
{ 16626, 10, -4 },
{ 13398, 10, -4 },
{ -3537, 10, -4 },
{ -29223, 10, -4 },
{ -3227, 10, -3 },
{ -19718, 10, -4 },
{ -4227, 10, -3 },
{ -3727, 10, -3 },
{ -2727, 10, -3 },
{ -4727, 10, -3 },
{ -3227, 10, -3 },
{ -4227, 10, -3 },
{ 23638, 10, -4 },
{ 30766, 10, -4 },
{ 38559, 10, -4 },
{ 46026, 10, -4 },
{ 5137, 10, -3 },
{ 53015, 10, -4 },
{ 50565, 10, -4 },
{ 44742, 10, -4 },
{ 36949, 10, -4 },
{ 1787, 10, -3 },
{ 12526, 10, -4 },
{ 10564, 10, -4 },
{ 15327, 10, -4 },
{ 22689, 10, -4 },
{ 8506, 10, -4 },
{ 163, 10, -2 },
{ -20297, 10, -4 },
{ -3727, 10, -3 },
{ -2107, 10, -3 },
{ -5347, 10, -3 },
{ -2917, 10, -3 },
{ -4537, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
19,
19,
21,
23,
24,
25
},
aid2 {
13,
21,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 646, 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 4
},
{
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 '00000371E07BB0004000000000000000000000000001020000003C40
00000000000040010000001E04180000000C28C5D804B2C083620408A802357354009208002022
1008880028649908202280919184200060860088C8071080800E00000000000200000000000000
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 "1-(2-ethyl-1-piperidyl)-2-[[(2E)-2-indol-3-ylidene-3H-1,3,
4-oxadiazol-5-yl]sulfanyl]ethanone"
},
{
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 "1-(2-ethyl-1-piperidinyl)-2-[[(2E)-2-(3-indolylidene)-3H-1
,3,4-oxadiazol-5-yl]thio]ethanone"
},
{
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 "1-(2-ethylpiperidin-1-yl)-2-[[(2E)-2-indol-3-yliden
e-3H-1,3,4-oxadiazol-5-yl]sulfanyl]ethanone"
},
{
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 "1-(2-ethylpiperidin-1-yl)-2-[[(2E)-2-indol-3-ylidene-3H-1,
3,4-oxadiazol-5-yl]sulfanyl]ethanone"
},
{
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 "1-(2-ethylpiperidin-1-yl)-2-[[(2E)-2-indol-3-ylidene-3H-1,
3,4-oxadiazol-5-yl]sulfanyl]ethanone"
},
{
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 "1-(2-ethylpiperidino)-2-[[(2E)-2-indol-3-ylidene-3H-1,3,4-
oxadiazol-5-yl]thio]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N4O2S/c1-2-13-7-5-6-10-23(13)17(24)12-26-19
-22-21-18(25-19)15-11-20-16-9-4-3-8-14(15)16/h3-4,8-9,11,13,21H,2,5-7,10,12H2,
1H3/b18-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SEIJMRRAQLQJDY-SDXDJHTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "370.14634713"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CCCCN1C(=O)CSC2=NNC(=C3C=NC4=CC=CC=C43)O2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CCCCN1C(=O)CSC2=NN/C(=C/3\C=NC4=CC=CC=C43)/O2"
},
{
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 { 916, 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 "370.14634713"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}