PC-Compounds ::= {
{
id {
id cid 60183721
},
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
},
element {
s,
f,
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,
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,
4,
4,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30
},
aid2 {
5,
6,
9,
23,
19,
21,
11,
15,
29,
30,
10,
12,
16,
17,
44,
11,
13,
31,
12,
32,
33,
34,
14,
35,
36,
15,
37,
38,
17,
39,
18,
40,
41,
42,
43,
19,
20,
22,
21,
45,
24,
24,
46,
25,
26,
47,
27,
48,
28,
49,
29,
50,
29,
51,
52,
53,
54
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 12,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 17,
below 39,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 128958, 10, -4 },
{ 157184, 10, -4 },
{ 97942, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 2866, 10, -3 },
{ 116685, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 116685, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 123742, 10, -4 },
{ 80622, 10, -4 },
{ 133406, 10, -4 },
{ 136014, 10, -4 },
{ 140463, 10, -4 },
{ 150127, 10, -4 },
{ 145679, 10, -4 },
{ 54641, 10, -4 },
{ 152736, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 108786, 10, -4 },
{ 108786, 10, -4 },
{ 116668, 10, -4 },
{ 122885, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 89282, 10, -4 },
{ 126351, 10, -4 },
{ 118656, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 71962, 10, -4 },
{ 138846, 10, -4 },
{ 147296, 10, -4 },
{ 158728, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -5581, 10, -4 },
{ -2762, 10, -4 },
{ 25581, 10, -4 },
{ -5581, 10, -4 },
{ 3079, 10, -4 },
{ -14241, 10, -4 },
{ -25581, 10, -4 },
{ 9461, 10, -4 },
{ -581, 10, -4 },
{ 9419, 10, -4 },
{ -581, 10, -4 },
{ -622, 10, -4 },
{ 14419, 10, -4 },
{ 9419, 10, -4 },
{ -581, 10, -4 },
{ 16546, 10, -4 },
{ -5581, 10, -4 },
{ 13978, 10, -4 },
{ 4324, 10, -4 },
{ 21064, 10, -4 },
{ 18495, 10, -4 },
{ 1756, 10, -4 },
{ -10581, 10, -4 },
{ 8841, 10, -4 },
{ -5581, 10, -4 },
{ -20581, 10, -4 },
{ -10581, 10, -4 },
{ -25581, 10, -4 },
{ -20581, 10, -4 },
{ -20581, 10, -4 },
{ 17634, 10, -4 },
{ -8796, 10, -4 },
{ -6822, 10, -4 },
{ -631, 10, -4 },
{ 19169, 10, -4 },
{ 19169, 10, -4 },
{ 15245, 10, -4 },
{ 8343, 10, -4 },
{ -6781, 10, -4 },
{ 22171, 10, -4 },
{ 20092, 10, -4 },
{ -1033, 10, -3 },
{ -1033, 10, -3 },
{ 5619, 10, -4 },
{ 27049, 10, -4 },
{ -423, 10, -3 },
{ 7249, 10, -4 },
{ 619, 10, -4 },
{ -23681, 10, -4 },
{ -7481, 10, -4 },
{ -31781, 10, -4 },
{ -15211, 10, -4 },
{ -17481, 10, -4 },
{ -2595, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
15,
18,
18,
19,
20,
21,
22,
23,
23,
25,
26,
27,
28
},
aid2 {
31,
32,
17,
19,
20,
22,
21,
24,
24,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 668, 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 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 '00000371E07B39804000000000000000000000005800000000003460
80000000160000014000001F04104000000C3CE1D80E320783400402800220420070C208102020
000888980E0C880E262284B11B87302864D01198A807B0C0000E00800000000000000100000000
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-[[(1R,3S,6R)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azab
icyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-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-[[(1R,3S,6R)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azab
icyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide"
},
{
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-[[(1R,3S,6R)-7-[(2,5-difluor
ophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesu
lfonamide"
},
{
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-[[(1R,3S,6R)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azab
icyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide"
},
{
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-[[(1R,3S,6R)-7-[[2,5-bis(fluoranyl)phenyl]methyl]-2-oxa-
7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-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 "N-[[(1R,3S,6R)-7-(2,5-difluorobenzyl)-2-oxa-7-azabicyclo[4
.2.0]octan-3-yl]methyl]-4-methoxy-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/C21H24F2N2O4S/c1-28-16-3-6-18(7-4-16)30(26,27)24-
11-17-5-9-20-21(29-17)13-25(20)12-14-10-15(22)2-8-19(14)23/h2-4,6-8,10,17,20-2
1,24H,5,9,11-13H2,1H3/t17-,20+,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SGCPTVLTSUUGJN-IOMROCGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "438.14248475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24F2N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)NCC2CCC3C(O2)CN3CC4=C(C=CC(=C4)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@H](O2)CN3CC4=
C(C=CC(=C4)F)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 { 762, 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 "438.14248475"
}
},
count {
heavy-atom 30,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}