PC-Compounds ::= {
{
id {
id cid 46903543
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
s,
f,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
34,
34,
35,
35,
36
},
aid2 {
4,
5,
7,
16,
30,
11,
17,
18,
60,
12,
13,
14,
21,
23,
32,
33,
11,
12,
15,
37,
14,
38,
39,
40,
18,
19,
41,
42,
43,
44,
45,
46,
17,
20,
22,
47,
48,
49,
50,
51,
25,
52,
26,
53,
54,
24,
55,
56,
57,
58,
25,
27,
59,
28,
29,
30,
31,
32,
61,
33,
62,
34,
35,
63,
64,
65,
36,
66,
36,
67,
68
},
order {
double,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 14,
bottom 10,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 18,
bottom 19,
below 41,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 91257, 10, -4 },
{ 47251, 10, -4 },
{ 68952, 10, -4 },
{ 100496, 10, -4 },
{ 95084, 10, -4 },
{ 120084, 10, -4 },
{ 95084, 10, -4 },
{ 56049, 10, -4 },
{ 2, 10, 0 },
{ 82018, 10, -4 },
{ 72779, 10, -4 },
{ 91257, 10, -4 },
{ 105084, 10, -4 },
{ 65708, 10, -4 },
{ 82018, 10, -4 },
{ 82018, 10, -4 },
{ 72779, 10, -4 },
{ 110084, 10, -4 },
{ 110084, 10, -4 },
{ 83537, 10, -4 },
{ 48978, 10, -4 },
{ 64419, 10, -4 },
{ 53461, 10, -4 },
{ 65698, 10, -4 },
{ 75322, 10, -4 },
{ 39318, 10, -4 },
{ 57742, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 48518, 10, -4 },
{ 59009, 10, -4 },
{ 27071, 10, -4 },
{ 22588, 10, -4 },
{ 40561, 10, -4 },
{ 51052, 10, -4 },
{ 41828, 10, -4 },
{ 87173, 10, -4 },
{ 66698, 10, -4 },
{ 97404, 10, -4 },
{ 92066, 10, -4 },
{ 101984, 10, -4 },
{ 70787, 10, -4 },
{ 63088, 10, -4 },
{ 88218, 10, -4 },
{ 82018, 10, -4 },
{ 75818, 10, -4 },
{ 11116, 10, -3 },
{ 104257, 10, -4 },
{ 104714, 10, -4 },
{ 113184, 10, -4 },
{ 115453, 10, -4 },
{ 89292, 10, -4 },
{ 54056, 10, -4 },
{ 46358, 10, -4 },
{ 58718, 10, -4 },
{ 47472, 10, -4 },
{ 51856, 10, -4 },
{ 59449, 10, -4 },
{ 76155, 10, -4 },
{ 123184, 10, -4 },
{ 41114, 10, -4 },
{ 33852, 10, -4 },
{ 64727, 10, -4 },
{ 25466, 10, -4 },
{ 18204, 10, -4 },
{ 34842, 10, -4 },
{ 51837, 10, -4 },
{ 36894, 10, -4 }
},
y {
{ 2035, 10, -4 },
{ -6791, 10, -4 },
{ 11273, 10, -4 },
{ -1792, 10, -4 },
{ -7204, 10, -4 },
{ 19934, 10, -4 },
{ 11273, 10, -4 },
{ 24995, 10, -4 },
{ 24302, 10, -4 },
{ 24339, 10, -4 },
{ 20512, 10, -4 },
{ 20512, 10, -4 },
{ 11273, 10, -4 },
{ 27583, 10, -4 },
{ 34339, 10, -4 },
{ -1792, 10, -4 },
{ 2035, 10, -4 },
{ 19934, 10, -4 },
{ 2613, 10, -4 },
{ -12097, 10, -4 },
{ 32066, 10, -4 },
{ -4178, 10, -4 },
{ 15336, 10, -4 },
{ -14516, 10, -4 },
{ -18502, 10, -4 },
{ 29478, 10, -4 },
{ -20573, 10, -4 },
{ 19819, 10, -4 },
{ 36549, 10, -4 },
{ -1671, 10, -3 },
{ -30492, 10, -4 },
{ 1723, 10, -3 },
{ 33961, 10, -4 },
{ -22767, 10, -4 },
{ -36549, 10, -4 },
{ -32687, 10, -4 },
{ 27784, 10, -4 },
{ 19303, 10, -4 },
{ 21322, 10, -4 },
{ 26659, 10, -4 },
{ 5904, 10, -4 },
{ 31139, 10, -4 },
{ 33202, 10, -4 },
{ 34339, 10, -4 },
{ 40539, 10, -4 },
{ 34339, 10, -4 },
{ 2604, 10, -3 },
{ 22054, 10, -4 },
{ -487, 10, -4 },
{ -2756, 10, -4 },
{ 5713, 10, -4 },
{ -14404, 10, -4 },
{ 35622, 10, -4 },
{ 37685, 10, -4 },
{ -174, 10, -3 },
{ 1694, 10, -3 },
{ 9347, 10, -4 },
{ 13731, 10, -4 },
{ -24646, 10, -4 },
{ 25303, 10, -4 },
{ 15435, 10, -4 },
{ 42538, 10, -4 },
{ -32887, 10, -4 },
{ 11242, 10, -4 },
{ 38345, 10, -4 },
{ -20372, 10, -4 },
{ -42699, 10, -4 },
{ -36442, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
13,
16,
16,
17,
20,
22,
24,
26,
26,
27,
27,
28,
29,
30,
31,
34,
35
},
aid2 {
32,
33,
15,
14,
19,
17,
20,
22,
25,
24,
25,
28,
29,
30,
31,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 79, 10, 1 }
},
{
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 '00000371F07B39004000000000000000000000000000000000003C60
8000000016000001D000001F04004800000D3CE1DA0E3E8793081602A00230674470C288303122
2008D83A3E6C980E3662C4B19B877828E6C011D8E80790C0F00E90000100000020002000020000
004000000000000000'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 "(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(4-p
yridylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazo
cin-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyr
idin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathi
azocin-2-yl]-1-propanol"
},
{
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 "(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-
methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H
-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyr
idin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathi
azocin-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyr
idin-4-ylmethyl)amino]methyl]-1,1-bis(oxidanylidene)-4,5-dihydro-3H-6,1lambda6
,2-benzoxathiazocin-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-1,1-diketo-4-methyl-5-[
[methyl(4-pyridylmethyl)amino]methyl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiaz
ocin-2-yl]propan-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-9
-8-22(23-6-4-5-7-24(23)28)14-25(27)35-26(19)17-30(3)16-21-10-12-29-13-11-21/h4
-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BDZXWMZQBJFLSO-UNVFRBQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "513.20975585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32FN3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "513.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)OC1CN(C)CC4=CC=N
C=C4)C(C)CO"
},
{
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]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)
CC4=CC=NC=C4)[C@H](C)CO"
},
{
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 { 914, 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 "513.20975585"
}
},
count {
heavy-atom 36,
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
}
}
}