PC-Compounds ::= {
{
id {
id cid 60533913
},
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
},
element {
s,
f,
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,
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,
1,
1,
1,
2,
3,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26
},
aid2 {
4,
5,
6,
14,
27,
11,
9,
32,
11,
15,
16,
9,
10,
28,
29,
11,
30,
12,
13,
31,
33,
34,
35,
36,
37,
38,
17,
18,
19,
20,
39,
40,
41,
21,
42,
22,
43,
24,
44,
25,
45,
23,
46,
23,
47,
26,
27,
48,
27,
49,
50,
51,
52
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 8,
bottom 11,
below 30,
parity any,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 43335, 10, -4 },
{ 51306, 10, -4 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 24631, 10, -4 },
{ 61541, 10, -4 },
{ 7001, 10, -3 },
{ 67741, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 49781, 10, -4 },
{ 1824, 10, -3 },
{ 1597, 10, -3 },
{ 2444, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 }
},
y {
{ -15, 10, -1 },
{ 55, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -55, 10, -1 },
{ 45, 10, -1 },
{ -9749, 10, -4 },
{ -9749, 10, -4 },
{ -62, 10, -2 },
{ -62, 10, -2 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ -81, 10, -2 },
{ 369, 10, -4 },
{ 1, 10, 0 },
{ 162, 10, -2 },
{ 1, 10, 0 },
{ 15369, 10, -4 },
{ 69, 10, -2 },
{ 4631, 10, -4 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ -55, 10, -1 },
{ -612, 10, -2 },
{ -55, 10, -1 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
14,
14,
15,
15,
17,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
8,
17,
18,
19,
20,
21,
22,
24,
25,
23,
23,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 575, 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 5
},
{
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 7
},
{
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 '00000371E07B31004000000000000000000000000000000000003060
00000000000000014000001F04104000000D28C1D80C32C183400002880225525070C200102102
00088899886488086032C09191942008609600C8C8071880000E10000000000000002000000000
000000000000000000'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-fluorophenyl)-N,4-dimethyl-2-(p-tolylsulfonylamino)pe
ntanamide"
},
{
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-fluorophenyl)-N,4-dimethyl-2-[(4-methylphenyl)sulfony
lamino]pentanamide"
},
{
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-fluorophenyl)-N,4-dimethyl-2-[(4-methyl
phenyl)sulfonylamino]pentanamide"
},
{
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-fluorophenyl)-N,4-dimethyl-2-[(4-methylphenyl)sulfony
lamino]pentanamide"
},
{
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-fluorophenyl)-N,4-dimethyl-2-[(4-methylphenyl)sulfony
lamino]pentanamide"
},
{
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-fluorophenyl)-N,4-dimethyl-2-(tosylamino)valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H25FN2O3S/c1-14(2)13-19(20(24)23(4)17-9-7-16(2
1)8-10-17)22-27(25,26)18-11-5-15(3)6-12-18/h5-12,14,19,22H,13H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MGXRPBRBWXHAPN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "392.15699200"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H25FN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)C2=CC=C(C=C2)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)C2=CC=C(C=C2)F"
},
{
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 { 749, 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 "392.15699200"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}