PC-Compounds ::= {
{
id {
id cid 44600140
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
4,
5,
6,
13,
26,
10,
11,
8,
9,
20,
22,
51,
10,
12,
30,
11,
31,
32,
33,
34,
35,
36,
37,
38,
39,
14,
15,
16,
17,
19,
40,
23,
24,
25,
41,
20,
28,
29,
42,
25,
45,
43,
44,
22,
26,
27,
46,
47,
26,
48,
27,
49,
50,
52,
53,
54,
55,
56,
57,
58
},
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,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 10,
bottom 12,
below 30,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 40981, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3403, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 80622, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 63301, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 }
},
y {
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 3366, 10, -3 },
{ 1634, 10, -3 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -35, 10, -1 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ 281, 10, -2 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ 431, 10, -2 },
{ 269, 10, -2 },
{ -288, 10, -2 },
{ -28923, 10, -4 },
{ -35826, 10, -4 },
{ 512, 10, -2 },
{ -13923, 10, -4 },
{ -20826, 10, -4 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 431, 10, -2 },
{ -169, 10, -2 },
{ -31, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ -35369, 10, -4 },
{ -269, 10, -2 },
{ -24631, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
13,
13,
14,
15,
16,
16,
17,
19,
21,
21,
23,
24
},
aid2 {
12,
14,
15,
17,
19,
23,
24,
25,
25,
26,
27,
26,
27
}
}
}
}
}
},
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 { 61, 10, 1 }
},
{
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 1
},
{
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 7
},
{
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 '00000371E07B31004000000000000000000000000000000000003C60
80000000000000014000001F04104000000D28E1D80E320182C00402800220420070C200102000
000888980804880A20228091118720086090009888071080C00EC0000000000400008000000000
080000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[2-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]sulfonylphe
nyl]phenyl]methyl]-2-methyl-propan-1-amine"
},
{
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 "N-[[2-fluoro-4-[2-[[(3R)-3-methyl-4-morpholinyl]sulfonyl]p
henyl]phenyl]methyl]-2-methyl-1-propanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[2-fluoro-4-[2-[(3R)-3-methylmorpholin-4-
yl]sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[2-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]sulfonylphe
nyl]phenyl]methyl]-2-methylpropan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[2-fluoranyl-4-[2-[(3R)-3-methylmorpholin-4-yl]sulfonyl
phenyl]phenyl]methyl]-2-methyl-propan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-fluoro-4-[2-[(3R)-3-methylmorpholino]sulfonylphenyl]ben
zyl]-isobutyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H29FN2O3S/c1-16(2)13-24-14-19-9-8-18(12-21(19)
23)20-6-4-5-7-22(20)29(26,27)25-10-11-28-15-17(25)3/h4-9,12,16-17,24H,10-11,13
-15H2,1-3H3/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WBYHTVFUIJNCEK-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "420.18829213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H29FN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1COCCN1S(=O)(=O)C2=CC=CC=C2C3=CC(=C(C=C3)CNCC(C)C)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1COCCN1S(=O)(=O)C2=CC=CC=C2C3=CC(=C(C=C3)CNCC(C)C)F"
},
{
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 { 67, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.18829213"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}