PC-Compounds ::= {
{
id {
id cid 16330874
},
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
},
element {
cl,
s,
s,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
3,
4,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24
},
aid2 {
23,
12,
13,
5,
6,
8,
21,
15,
9,
15,
30,
38,
39,
10,
11,
25,
12,
26,
27,
13,
14,
28,
29,
16,
18,
31,
17,
19,
32,
20,
22,
19,
33,
34,
21,
35,
23,
24,
36,
24,
37
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 10,
bottom 11,
below 25,
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
},
conformers {
{
x {
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 77641, 10, -4 },
{ 67641, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 5203, 10, -3 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 41291, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 41291, 10, -4 },
{ 86671, 10, -4 },
{ 81301, 10, -4 }
},
y {
{ 37073, 10, -4 },
{ -37927, 10, -4 },
{ 27073, 10, -4 },
{ -7927, 10, -4 },
{ 18413, 10, -4 },
{ 35734, 10, -4 },
{ -7927, 10, -4 },
{ 32073, 10, -4 },
{ -17927, 10, -4 },
{ -22927, 10, -4 },
{ -22927, 10, -4 },
{ -32927, 10, -4 },
{ -32927, 10, -4 },
{ -1758, 10, -3 },
{ -2927, 10, -4 },
{ -38273, 10, -4 },
{ 7073, 10, -4 },
{ -22718, 10, -4 },
{ -33135, 10, -4 },
{ 12073, 10, -4 },
{ 22073, 10, -4 },
{ 12073, 10, -4 },
{ 27073, 10, -4 },
{ 22073, 10, -4 },
{ -14827, 10, -4 },
{ -24003, 10, -4 },
{ -17101, 10, -4 },
{ -38753, 10, -4 },
{ -3185, 10, -3 },
{ -4827, 10, -4 },
{ -1138, 10, -3 },
{ -44473, 10, -4 },
{ -19598, 10, -4 },
{ -36256, 10, -4 },
{ 8973, 10, -4 },
{ 8973, 10, -4 },
{ 25173, 10, -4 },
{ 28973, 10, -4 },
{ 38273, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
11,
13,
14,
16,
17,
17,
18,
20,
21,
22,
23
},
aid2 {
7,
13,
14,
16,
18,
19,
20,
22,
19,
21,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 566, 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 5
},
{
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 2
},
{
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 3
},
{
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 '00000371C07B30006400000000000000000000000000000000003460
80000000000000914000001E06104000000C2AC5D824B00182C0000A880221521070C20010240D
100888990806C8082032A19711842108609600A889871888808E04000080000400800800010000
080100000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-3-sulfamoyl-N-thiochroman-4-yl-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 "4-chloro-N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-3-sulfam
oylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-(3,4-dihydro-2H-thiochromen-4-yl)
-3-sulfamoylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-sulfamoylbe
nzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloranyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-sulfamoy
l-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-3-sulfamoyl-N-thiochroman-4-yl-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/C16H15ClN2O3S2/c17-12-6-5-10(9-15(12)24(18,21)22)
16(20)19-13-7-8-23-14-4-2-1-3-11(13)14/h1-6,9,13H,7-8H2,(H,19,20)(H2,18,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LCOYYIYBAKWSIQ-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 { 26, 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 "382.0212624"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H15ClN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CSC2=CC=CC=C2C1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CSC2=CC=CC=C2C1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N"
},
{
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 { 123, 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 "382.0212624"
}
},
count {
heavy-atom 24,
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
}
}
}