PC-Compounds ::= {
{
id {
id cid 60159790
},
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
},
element {
s,
s,
f,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
4,
5,
8,
13,
14,
26,
27,
20,
28,
22,
29,
9,
11,
10,
30,
31,
12,
32,
33,
14,
34,
35,
15,
16,
17,
18,
19,
20,
36,
21,
37,
23,
38,
24,
39,
25,
40,
22,
22,
41,
27,
42,
27,
43,
26,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
double,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 72532, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 88712, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 85622, 10, -4 },
{ 75622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 94608, 10, -4 },
{ 31951, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 89266, 10, -4 },
{ 71978, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -1, 10, 0 },
{ 20878, 10, -4 },
{ -5, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 20878, 10, -4 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 30388, 10, -4 },
{ 30388, 10, -4 },
{ -4, 10, 0 },
{ 5, 10, 0 },
{ 3, 10, 0 },
{ 6077, 10, -4 },
{ -826, 10, -4 },
{ 13923, 10, -4 },
{ 20826, 10, -4 },
{ -826, 10, -4 },
{ 6077, 10, -4 },
{ 331, 10, -2 },
{ 88, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ 18962, 10, -4 },
{ 169, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ 35404, 10, -4 },
{ 35404, 10, -4 },
{ 44631, 10, -4 },
{ 531, 10, -2 },
{ 55369, 10, -4 },
{ 35369, 10, -4 },
{ 269, 10, -2 },
{ 24631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
21,
23,
24,
25
},
aid2 {
14,
26,
15,
16,
17,
18,
19,
20,
21,
23,
24,
25,
22,
22,
27,
27,
26
}
}
}
}
}
},
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 { 592, 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 7
},
{
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 0
},
{
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 9
},
{
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 '00000371E07A39006000000000000000000000000001200000003060
0000000000000001D000001F04004000000C04C5D80EB2078200040A840220420070C308902028
104888180E8C880D2622A4B11B84302A64C011AAA80790D0B20E20000100000040004000020000
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(2-thienylmeth
yl)benzenesulfonamide"
},
{
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(thiophen-2-yl
methyl)benzenesulfonamide"
},
{
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-
(thiophen-2-ylmethyl)benzenesulfonamide"
},
{
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(thiophen-2-yl
methyl)benzenesulfonamide"
},
{
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoranyl-N-(thiophen-2
-ylmethyl)benzenesulfonamide"
},
{
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 "4-fluoro-N-homoveratryl-N-(2-thenyl)benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22FNO4S2/c1-26-20-10-5-16(14-21(20)27-2)11-12
-23(15-18-4-3-13-28-18)29(24,25)19-8-6-17(22)7-9-19/h3-10,13-14H,11-12,15H2,1-
2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZUDYEOGHPFKNEO-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 { 43, 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 "435.09742869"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22FNO4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)CCN(CC2=CC=CS2)S(=O)(=O)C3=CC=C(C=C3)F)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)CCN(CC2=CC=CS2)S(=O)(=O)C3=CC=C(C=C3)F)OC"
},
{
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 { 925, 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 "435.09742869"
}
},
count {
heavy-atom 29,
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
}
}
}