PC-Compounds ::= {
{
id {
id cid 42427915
},
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,
s,
o,
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,
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,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
24,
24,
24,
26,
26,
27,
28,
29,
30,
30,
31,
32,
33,
33
},
aid2 {
3,
4,
8,
17,
25,
32,
23,
26,
33,
28,
33,
11,
14,
23,
25,
50,
25,
27,
12,
16,
34,
13,
35,
36,
15,
37,
38,
15,
39,
40,
41,
42,
43,
44,
45,
18,
19,
20,
46,
21,
47,
22,
48,
22,
49,
23,
27,
29,
30,
28,
29,
32,
31,
51,
31,
52,
53,
56,
54,
55
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 16,
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,
56
},
conformers {
{
x {
{ 49836, 10, -4 },
{ 11044, 10, -3 },
{ 4879, 10, -3 },
{ 50881, 10, -4 },
{ 93684, 10, -4 },
{ 156709, 10, -4 },
{ 156709, 10, -4 },
{ 3989, 10, -3 },
{ 95494, 10, -4 },
{ 112131, 10, -4 },
{ 34013, 10, -4 },
{ 24067, 10, -4 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 3808, 10, -3 },
{ 59781, 10, -4 },
{ 65659, 10, -4 },
{ 63848, 10, -4 },
{ 75604, 10, -4 },
{ 73794, 10, -4 },
{ 79671, 10, -4 },
{ 89616, 10, -4 },
{ 129927, 10, -4 },
{ 10544, 10, -3 },
{ 147247, 10, -4 },
{ 121266, 10, -4 },
{ 147247, 10, -4 },
{ 138587, 10, -4 },
{ 129927, 10, -4 },
{ 138587, 10, -4 },
{ 120221, 10, -4 },
{ 162545, 10, -4 },
{ 40179, 10, -4 },
{ 245, 10, -2 },
{ 18052, 10, -4 },
{ 1486, 10, -3 },
{ 15693, 10, -4 },
{ 35391, 10, -4 },
{ 41839, 10, -4 },
{ 20305, 10, -4 },
{ 27587, 10, -4 },
{ 43744, 10, -4 },
{ 40602, 10, -4 },
{ 32416, 10, -4 },
{ 63137, 10, -4 },
{ 60204, 10, -4 },
{ 79248, 10, -4 },
{ 76315, 10, -4 },
{ 92973, 10, -4 },
{ 138587, 10, -4 },
{ 124557, 10, -4 },
{ 138587, 10, -4 },
{ 167154, 10, -4 },
{ 167154, 10, -4 },
{ 124829, 10, -4 }
},
y {
{ 5024, 10, -4 },
{ 1082, 10, -3 },
{ 14969, 10, -4 },
{ -4921, 10, -4 },
{ 1834, 10, -3 },
{ -3157, 10, -4 },
{ -19251, 10, -4 },
{ 3978, 10, -4 },
{ 1115, 10, -4 },
{ -5271, 10, -4 },
{ 12069, 10, -4 },
{ 11023, 10, -4 },
{ 1888, 10, -4 },
{ -5157, 10, -4 },
{ -6202, 10, -4 },
{ 21204, 10, -4 },
{ 6069, 10, -4 },
{ -2021, 10, -4 },
{ 15204, 10, -4 },
{ -976, 10, -4 },
{ 1625, 10, -3 },
{ 816, 10, -3 },
{ 9205, 10, -4 },
{ -6204, 10, -4 },
{ 216, 10, -3 },
{ -6204, 10, -4 },
{ -1204, 10, -4 },
{ -16204, 10, -4 },
{ -1204, 10, -4 },
{ -16204, 10, -4 },
{ -21204, 10, -4 },
{ 8741, 10, -4 },
{ -11204, 10, -4 },
{ 12717, 10, -4 },
{ 17208, 10, -4 },
{ 12523, 10, -4 },
{ 5355, 10, -4 },
{ -2572, 10, -4 },
{ -11342, 10, -4 },
{ -6657, 10, -4 },
{ -892, 10, -3 },
{ -12162, 10, -4 },
{ 18682, 10, -4 },
{ 26868, 10, -4 },
{ 23726, 10, -4 },
{ -7685, 10, -4 },
{ 2022, 10, -3 },
{ -5992, 10, -4 },
{ 21914, 10, -4 },
{ -4549, 10, -4 },
{ 4996, 10, -4 },
{ -19304, 10, -4 },
{ -27404, 10, -4 },
{ -15351, 10, -4 },
{ -7057, 10, -4 },
{ 1289, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
10,
10,
11,
17,
17,
18,
19,
20,
21,
24,
24,
26,
26,
27,
28,
30
},
aid2 {
25,
32,
25,
27,
16,
18,
19,
20,
21,
22,
22,
29,
30,
28,
29,
32,
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 { 798, 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 8
},
{
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 '00000371E07B38006000000000000000000000000001624000003C60
8000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9652A
3909883D3EACD89D26B2A4BD1BA4312A6CC1138EA9A7B8D8B38E30000100000040006000020000
008000000000000000'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 "N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-[[(2R)-2-methyl
-1-piperidyl]sulfonyl]benzamide"
},
{
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-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-4-[[(2R)-2-methyl
-1-piperidinyl]sulfonyl]benzamide"
},
{
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 "N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2
R)-2-methylpiperidin-1-yl]sulfonylbenzamide"
},
{
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 "N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2R)-2-me
thylpiperidin-1-yl]sulfonylbenzamide"
},
{
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 "N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2R)-2-me
thylpiperidin-1-yl]sulfonyl-benzamide"
},
{
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-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-[(2R)-2-methylp
iperidino]sulfonyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H23N3O5S2/c1-15-4-2-3-11-26(15)33(28,29)18-8-5
-16(6-9-18)22(27)25-23-24-19(13-32-23)17-7-10-20-21(12-17)31-14-30-20/h5-10,12
-13,15H,2-4,11,14H2,1H3,(H,24,25,27)/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BMWSESKNJMHCMJ-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "485.10791319"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C
=C4)OCO5"
},
{
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]1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC
5=C(C=C4)OCO5"
},
{
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 { 134, 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 "485.10791319"
}
},
count {
heavy-atom 33,
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
}
}
}