PC-Compounds ::= {
{
id {
id cid 55433214
},
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 {
cl,
s,
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,
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,
2,
2,
2,
2,
3,
3,
4,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
28,
29
},
aid2 {
28,
5,
6,
9,
16,
13,
14,
25,
18,
10,
18,
35,
15,
24,
11,
12,
30,
13,
31,
32,
14,
17,
33,
34,
20,
22,
23,
36,
21,
26,
25,
37,
19,
21,
28,
27,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
27,
29,
49,
50,
29,
51
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 30,
parity any,
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
},
conformers {
{
x {
{ 81282, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 2, 10, 0 },
{ 51641, 10, -4 },
{ 41641, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 37981, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 37981, 10, -4 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 55301, 10, -4 },
{ 2932, 10, -3 },
{ 46641, 10, -4 },
{ 2932, 10, -3 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 60671, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 66082, 10, -4 },
{ 70067, 10, -4 },
{ 49932, 10, -4 },
{ 4335, 10, -3 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 49932, 10, -4 },
{ 3242, 10, -3 },
{ 23951, 10, -4 },
{ 26221, 10, -4 },
{ 49741, 10, -4 },
{ 5201, 10, -3 },
{ 43541, 10, -4 },
{ 26221, 10, -4 },
{ 23951, 10, -4 },
{ 3242, 10, -3 },
{ 63961, 10, -4 },
{ 23284, 10, -4 },
{ 77991, 10, -4 }
},
y {
{ 2673, 10, -4 },
{ 22673, 10, -4 },
{ -42327, 10, -4 },
{ -22085, 10, -4 },
{ 31334, 10, -4 },
{ 14013, 10, -4 },
{ -12327, 10, -4 },
{ -12327, 10, -4 },
{ 27673, 10, -4 },
{ -22327, 10, -4 },
{ -27327, 10, -4 },
{ -27327, 10, -4 },
{ -37327, 10, -4 },
{ -37327, 10, -4 },
{ 37673, 10, -4 },
{ 17673, 10, -4 },
{ -2198, 10, -3 },
{ -7327, 10, -4 },
{ 2673, 10, -4 },
{ -42673, 10, -4 },
{ 7673, 10, -4 },
{ 42673, 10, -4 },
{ 42673, 10, -4 },
{ 22673, 10, -4 },
{ -27118, 10, -4 },
{ 22673, 10, -4 },
{ -37535, 10, -4 },
{ 7673, 10, -4 },
{ 17673, 10, -4 },
{ -19227, 10, -4 },
{ -28403, 10, -4 },
{ -21501, 10, -4 },
{ -43153, 10, -4 },
{ -3625, 10, -3 },
{ -9227, 10, -4 },
{ 34573, 10, -4 },
{ -1578, 10, -3 },
{ -48873, 10, -4 },
{ 4573, 10, -4 },
{ 48043, 10, -4 },
{ 45773, 10, -4 },
{ 37304, 10, -4 },
{ 37304, 10, -4 },
{ 45773, 10, -4 },
{ 48043, 10, -4 },
{ 28043, 10, -4 },
{ 19573, 10, -4 },
{ 17304, 10, -4 },
{ 28873, 10, -4 },
{ -40656, 10, -4 },
{ 20773, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
12,
14,
16,
16,
17,
19,
19,
20,
25,
26,
28
},
aid2 {
8,
14,
17,
20,
21,
26,
25,
21,
28,
27,
27,
29,
29
}
}
}
}
}
},
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 { 688, 10, 0 }
},
{
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 5
},
{
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 '00000371E07B31006400000000000000000000000000000000003460
80000000000000914000001F06104000000C2AC5D82CB20182C0000A880221521070C20010240D
100888990806C8082032A19711842108609600A88D871888808E00020080000500000004010000
0A0000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(6-fluorothiochroman-4-yl)-5-[isopropyl(methyl)
sulfamoyl]benzamide"
},
{
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 "2-chloro-N-(6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-yl)
-5-[methyl(propan-2-yl)sulfamoyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochro
men-4-yl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-[m
ethyl(propan-2-yl)sulfamoyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloranyl-N-(6-fluoranyl-3,4-dihydro-2H-thiochromen-4-yl
)-5-[methyl(propan-2-yl)sulfamoyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(6-fluorothiochroman-4-yl)-5-[isopropyl(methyl)
sulfamoyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H22ClFN2O3S2/c1-12(2)24(3)29(26,27)14-5-6-17(2
1)15(11-14)20(25)23-18-8-9-28-19-7-4-13(22)10-16(18)19/h4-7,10-12,18H,8-9H2,1-
3H3,(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GEYLTJJAAYIJOA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.0744408"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H22ClFN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)NC2CCSC3=C2C=C(C=C
3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)NC2CCSC3=C2C=C(C=C
3)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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.0744408"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}