PC-Compounds ::= {
{
id {
id cid 3240712
},
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
},
element {
br,
s,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
5,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
19,
6,
7,
9,
26,
10,
32,
14,
16,
13,
14,
29,
23,
38,
11,
12,
14,
13,
15,
16,
27,
28,
17,
19,
30,
18,
20,
31,
21,
22,
20,
33,
23,
34,
24,
35,
25,
25,
36,
37,
39,
40,
41
},
order {
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 11,
bottom 12,
below 14,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 8476, 10, -3 },
{ 52369, 10, -4 },
{ 71279, 10, -4 },
{ 53387, 10, -4 },
{ 78896, 10, -4 },
{ 90624, 10, -4 },
{ 55443, 10, -4 },
{ 7666, 10, -3 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 63543, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 62515, 10, -4 },
{ 3732, 10, -3 },
{ 70616, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 69588, 10, -4 },
{ 79744, 10, -4 },
{ 77688, 10, -4 },
{ 87844, 10, -4 },
{ 86816, 10, -4 },
{ 9286, 10, -3 },
{ 66252, 10, -4 },
{ 69506, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46307, 10, -4 },
{ 23291, 10, -4 },
{ 63928, 10, -4 },
{ 80381, 10, -4 },
{ 93504, 10, -4 },
{ 91838, 10, -4 },
{ 71, 10, -1 },
{ 96496, 10, -4 },
{ 97883, 10, -4 },
{ 89225, 10, -4 }
},
y {
{ -17752, 10, -4 },
{ 33592, 10, -4 },
{ -10188, 10, -4 },
{ -27752, 10, -4 },
{ 19, 10, -3 },
{ 41692, 10, -4 },
{ 25492, 10, -4 },
{ -35799, 10, -4 },
{ 27728, 10, -4 },
{ -19704, 10, -4 },
{ -22752, 10, -4 },
{ -13841, 10, -4 },
{ -32752, 10, -4 },
{ -27752, 10, -4 },
{ -17752, 10, -4 },
{ -3894, 10, -4 },
{ -37752, 10, -4 },
{ 197, 10, -3 },
{ -22752, 10, -4 },
{ -32752, 10, -4 },
{ 11917, 10, -4 },
{ -2113, 10, -4 },
{ 17781, 10, -4 },
{ 3751, 10, -4 },
{ 13698, 10, -4 },
{ 39456, 10, -4 },
{ -19418, 10, -4 },
{ -12142, 10, -4 },
{ -41692, 10, -4 },
{ -11552, 10, -4 },
{ -43952, 10, -4 },
{ -8889, 10, -4 },
{ -35852, 10, -4 },
{ 14449, 10, -4 },
{ -828, 10, -3 },
{ 1219, 10, -4 },
{ 17334, 10, -4 },
{ 3026, 10, -3 },
{ 34434, 10, -4 },
{ 43091, 10, -4 },
{ 44478, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
11,
13,
15,
17,
18,
18,
19,
21,
22,
23,
24
},
aid2 {
3,
13,
15,
17,
19,
20,
21,
22,
20,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 679, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371C07B38004010000000000000000000000001600000003060
00000000000058014000001E0450480001AC4C819800B2C082C002028802A55250728200002502
04088801406CE80A2636C0959184710866F401D8DB979DC9E09E8000205000020000000040A000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[3-[2-(5-bromo-3-hydroxy-2-oxo-indolin-3-yl)acetyl]pheny
l]methanesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[3-[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1-oxoethyl
]phenyl]methanesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[3-[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-
yl)acetyl]phenyl]methanesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[3-[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]phen
yl]methanesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[3-[2-(5-bromanyl-3-oxidanyl-2-oxidanylidene-1H-indol-3-
yl)ethanoyl]phenyl]methanesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[3-[2-(5-bromo-3-hydroxy-2-keto-indolin-3-yl)acetyl]phen
yl]methanesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H15BrN2O5S/c1-26(24,25)20-12-4-2-3-10(7-12)15(
21)9-17(23)13-8-11(18)5-6-14(13)19-16(17)22/h2-8,20,23H,9H2,1H3,(H,19,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FMQNSKIFSUTJII-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.98851"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H15BrN2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "439.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CS(=O)(=O)NC1=CC=CC(=C1)C(=O)CC2(C3=C(C=CC(=C3)Br)NC2=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CS(=O)(=O)NC1=CC=CC(=C1)C(=O)CC2(C3=C(C=CC(=C3)Br)NC2=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 121, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.98851"
}
},
count {
heavy-atom 26,
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
}
}
}