PC-Compounds ::= {
{
id {
id cid 25163648
},
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,
57
},
element {
cl,
s,
f,
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,
h,
h,
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,
2,
2,
3,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
26,
4,
5,
8,
16,
27,
21,
28,
22,
10,
11,
22,
23,
25,
12,
32,
33,
13,
34,
35,
14,
36,
37,
15,
38,
39,
15,
40,
41,
42,
43,
17,
18,
19,
44,
20,
45,
21,
22,
21,
46,
24,
47,
48,
26,
27,
49,
50,
51,
29,
30,
52,
53,
54,
31,
55,
31,
56,
57
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
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,
57
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 70622, 10, -4 },
{ 90622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71612, 10, -4 },
{ 89632, 10, -4 },
{ 69387, 10, -4 },
{ 91857, 10, -4 },
{ 75622, 10, -4 },
{ 85622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 65412, 10, -4 },
{ 70232, 10, -4 },
{ 91011, 10, -4 },
{ 95832, 10, -4 },
{ 65521, 10, -4 },
{ 63801, 10, -4 },
{ 97443, 10, -4 },
{ 95722, 10, -4 },
{ 77001, 10, -4 },
{ 70036, 10, -4 },
{ 91208, 10, -4 },
{ 84242, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -33453, 10, -4 },
{ 6547, 10, -4 },
{ -3453, 10, -4 },
{ 6547, 10, -4 },
{ 6547, 10, -4 },
{ -33453, 10, -4 },
{ -33453, 10, -4 },
{ 16547, 10, -4 },
{ -18453, 10, -4 },
{ 20886, 10, -4 },
{ 20886, 10, -4 },
{ 30635, 10, -4 },
{ 30635, 10, -4 },
{ 38453, 10, -4 },
{ 38453, 10, -4 },
{ -3453, 10, -4 },
{ -8453, 10, -4 },
{ -8453, 10, -4 },
{ -18453, 10, -4 },
{ -18453, 10, -4 },
{ -23453, 10, -4 },
{ -23453, 10, -4 },
{ -23453, 10, -4 },
{ -18453, 10, -4 },
{ -8453, 10, -4 },
{ -23453, 10, -4 },
{ -8453, 10, -4 },
{ -38453, 10, -4 },
{ -18453, 10, -4 },
{ -3453, 10, -4 },
{ -8453, 10, -4 },
{ 20886, 10, -4 },
{ 14841, 10, -4 },
{ 14841, 10, -4 },
{ 20886, 10, -4 },
{ 35482, 10, -4 },
{ 27945, 10, -4 },
{ 27945, 10, -4 },
{ 35482, 10, -4 },
{ 44498, 10, -4 },
{ 41143, 10, -4 },
{ 41143, 10, -4 },
{ 44498, 10, -4 },
{ -5353, 10, -4 },
{ -5353, 10, -4 },
{ -21553, 10, -4 },
{ -28203, 10, -4 },
{ -28203, 10, -4 },
{ -8453, 10, -4 },
{ -2253, 10, -4 },
{ -8453, 10, -4 },
{ -43823, 10, -4 },
{ -41553, 10, -4 },
{ -33084, 10, -4 },
{ -21553, 10, -4 },
{ 2747, 10, -4 },
{ -5353, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
19,
20,
24,
24,
26,
27,
29,
30
},
aid2 {
17,
18,
19,
20,
21,
21,
26,
27,
29,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 696, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B39004400000000000000000000000000000000003060
00000580000000014000001F06004000000C06C1D82E320783000402880221521070C208102425
000888190E0EC80C263685B71B84316866E61188A98798C8208E00800080000900000100010000
120000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(azepan-1-ylsulfonyl)-N-[(2-chloro-6-fluoro-phenyl)methy
l]-2-methoxy-N-methyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(1-azepanylsulfonyl)-N-[(2-chloro-6-fluorophenyl)methyl]
-2-methoxy-N-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(azepan-1-ylsulfonyl)-N-[(2-chloro-6-fluorophenyl
)methyl]-2-methoxy-N-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(azepan-1-ylsulfonyl)-N-[(2-chloro-6-fluorophenyl)methyl
]-2-methoxy-N-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(azepan-1-ylsulfonyl)-N-[(2-chloranyl-6-fluoranyl-phenyl
)methyl]-2-methoxy-N-methyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(azepan-1-ylsulfonyl)-N-(2-chloro-6-fluoro-benzyl)-2-met
hoxy-N-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H26ClFN2O4S/c1-25(15-18-19(23)8-7-9-20(18)24)2
2(27)17-14-16(10-11-21(17)30-2)31(28,29)26-12-5-3-4-6-13-26/h7-11,14H,3-6,12-1
3,15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LCOGYSWUQMXIPQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 39, 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 "468.1285843"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H26ClFN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=C(C=CC=C1Cl)F)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=C(C=CC=C1Cl)F)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3
)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 753, 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 "468.1285843"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}