PC-Compounds ::= {
{
id {
id cid 70983399
},
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
},
element {
s,
f,
f,
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
4,
5,
7,
15,
23,
27,
14,
10,
13,
14,
16,
38,
25,
28,
48,
11,
14,
31,
12,
32,
33,
13,
34,
35,
36,
37,
17,
18,
19,
39,
40,
20,
41,
21,
42,
22,
24,
23,
43,
23,
44,
25,
45,
26,
46,
27,
27,
47,
29,
49,
50,
30,
51,
52,
53,
54,
55
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 14,
below 31,
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
},
conformers {
{
x {
{ 80902, 10, -4 },
{ 118944, 10, -4 },
{ 2, 10, 0 },
{ 83992, 10, -4 },
{ 77812, 10, -4 },
{ 71962, 10, -4 },
{ 71391, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 55211, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 63301, 10, -4 },
{ 90413, 10, -4 },
{ 54641, 10, -4 },
{ 97844, 10, -4 },
{ 92492, 10, -4 },
{ 45981, 10, -4 },
{ 107355, 10, -4 },
{ 102002, 10, -4 },
{ 45981, 10, -4 },
{ 109434, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 68826, 10, -4 },
{ 52111, 10, -4 },
{ 49547, 10, -4 },
{ 52237, 10, -4 },
{ 58949, 10, -4 },
{ 67653, 10, -4 },
{ 74366, 10, -4 },
{ 49272, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 96555, 10, -4 },
{ 87884, 10, -4 },
{ 111962, 10, -4 },
{ 103291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 31951, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 }
},
y {
{ -32594, 10, -4 },
{ -20233, 10, -4 },
{ 15194, 10, -4 },
{ -42104, 10, -4 },
{ -23083, 10, -4 },
{ -14806, 10, -4 },
{ -35684, 10, -4 },
{ -14806, 10, -4 },
{ 25194, 10, -4 },
{ -29806, 10, -4 },
{ -35684, 10, -4 },
{ -45194, 10, -4 },
{ -45194, 10, -4 },
{ -19806, 10, -4 },
{ -29503, 10, -4 },
{ -4806, 10, -4 },
{ -36195, 10, -4 },
{ -19722, 10, -4 },
{ 194, 10, -4 },
{ -33104, 10, -4 },
{ -16632, 10, -4 },
{ 10194, 10, -4 },
{ -23323, 10, -4 },
{ -4806, 10, -4 },
{ 15194, 10, -4 },
{ 194, 10, -4 },
{ 10194, 10, -4 },
{ 30194, 10, -4 },
{ 40194, 10, -4 },
{ 45194, 10, -4 },
{ -26991, 10, -4 },
{ -30314, 10, -4 },
{ -38205, 10, -4 },
{ -46483, 10, -4 },
{ -5136, 10, -3 },
{ -5136, 10, -3 },
{ -46483, 10, -4 },
{ -17906, 10, -4 },
{ -5882, 10, -4 },
{ 102, 10, -3 },
{ -42259, 10, -4 },
{ -15573, 10, -4 },
{ -37253, 10, -4 },
{ -10567, 10, -4 },
{ 13294, 10, -4 },
{ -11006, 10, -4 },
{ -2906, 10, -4 },
{ 28294, 10, -4 },
{ 24368, 10, -4 },
{ 31271, 10, -4 },
{ 4602, 10, -3 },
{ 39118, 10, -4 },
{ 39825, 10, -4 },
{ 48294, 10, -4 },
{ 50564, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
15,
15,
17,
18,
19,
19,
20,
21,
22,
24,
25,
26
},
aid2 {
14,
17,
18,
20,
21,
22,
24,
23,
23,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 665, 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 2
},
{
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 8
},
{
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 '00000371E07B31804000000000000000000000000001600000003060
00000000000000014000001F04104000000C28C1D80C32C182C00002880225525070C200102102
00088899886488086032C091B1942008609600C8C8071881000E00000040000000000000008000
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 "(2S)-1-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-(propylamin
o)phenyl]methyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-(propylamin
o)phenyl]methyl]-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-1-(4-fluorophenyl)sulfonyl-N-[[4-fluoro
-3-(propylamino)phenyl]methyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-(propylamin
o)phenyl]methyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-[[4-fluoranyl-3-(propylamino)phenyl]methyl]-1-(4-fl
uorophenyl)sulfonyl-pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-fluoro-3-(propylamino
)benzyl]pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H25F2N3O3S/c1-2-11-24-19-13-15(5-10-18(19)23)1
4-25-21(27)20-4-3-12-26(20)30(28,29)17-8-6-16(22)7-9-17/h5-10,13,20,24H,2-4,11
-12,14H2,1H3,(H,25,27)/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BJANVEWGNMAMBI-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "437.15846917"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25F2N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC1=C(C=CC(=C1)CNC(=O)C2CCCN2S(=O)(=O)C3=CC=C(C=C3)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 "CCCNC1=C(C=CC(=C1)CNC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=C(C=C3
)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 { 869, 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 "437.15846917"
}
},
count {
heavy-atom 30,
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
}
}
}