PC-Compounds ::= {
{
id {
id cid 46947932
},
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
},
element {
cl,
cl,
s,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29
},
aid2 {
28,
30,
4,
5,
7,
20,
19,
9,
42,
18,
19,
49,
11,
12,
31,
16,
17,
19,
21,
13,
32,
33,
14,
34,
35,
15,
36,
37,
15,
38,
39,
40,
41,
18,
22,
25,
43,
44,
23,
22,
24,
45,
46,
47,
48,
24,
50,
51,
26,
27,
28,
52,
29,
53,
30,
30,
54
},
order {
single,
single,
double,
double,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 16,
top 17,
bottom 19,
below 21,
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,
52,
53,
54
},
conformers {
{
x {
{ 112329, 10, -4 },
{ 94072, 10, -4 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 10592, 10, -3 },
{ 45981, 10, -4 },
{ 90084, 10, -4 },
{ 3732, 10, -3 },
{ 90084, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 98184, 10, -4 },
{ 80622, 10, -4 },
{ 9592, 10, -3 },
{ 63301, 10, -4 },
{ 8701, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 97156, 10, -4 },
{ 105257, 10, -4 },
{ 88028, 10, -4 },
{ 104228, 10, -4 },
{ 87, 10, -1 },
{ 951, 10, -2 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 45981, 10, -4 },
{ 100893, 10, -4 },
{ 104147, 10, -4 },
{ 9291, 10, -3 },
{ 85105, 10, -4 },
{ 8111, 10, -3 },
{ 71962, 10, -4 },
{ 9201, 10, -3 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 110916, 10, -4 },
{ 83006, 10, -4 },
{ 8134, 10, -3 }
},
y {
{ 25654, 10, -4 },
{ 3382, 10, -3 },
{ -9879, 10, -4 },
{ -1854, 10, -3 },
{ -1219, 10, -4 },
{ -19879, 10, -4 },
{ -4879, 10, -4 },
{ -27927, 10, -4 },
{ -9879, 10, -4 },
{ -11832, 10, -4 },
{ -4879, 10, -4 },
{ -19879, 10, -4 },
{ -9879, 10, -4 },
{ -24879, 10, -4 },
{ -19879, 10, -4 },
{ -14879, 10, -4 },
{ -5968, 10, -4 },
{ -24879, 10, -4 },
{ -19879, 10, -4 },
{ -14879, 10, -4 },
{ -2316, 10, -4 },
{ -9879, 10, -4 },
{ -29879, 10, -4 },
{ -24879, 10, -4 },
{ 3979, 10, -4 },
{ 9843, 10, -4 },
{ 8062, 10, -4 },
{ 1979, 10, -3 },
{ 18009, 10, -4 },
{ 23873, 10, -4 },
{ -3679, 10, -4 },
{ -13, 10, -3 },
{ -13, 10, -3 },
{ -25705, 10, -4 },
{ -18803, 10, -4 },
{ -4053, 10, -4 },
{ -10956, 10, -4 },
{ -29629, 10, -4 },
{ -29629, 10, -4 },
{ -18803, 10, -4 },
{ -25705, 10, -4 },
{ 1321, 10, -4 },
{ -11545, 10, -4 },
{ -427, 10, -3 },
{ -41, 10, -3 },
{ 3584, 10, -4 },
{ -4222, 10, -4 },
{ -3679, 10, -4 },
{ -3382, 10, -3 },
{ -36079, 10, -4 },
{ -27979, 10, -4 },
{ 7311, 10, -4 },
{ 4426, 10, -4 },
{ 20541, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
16,
16,
18,
20,
20,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
21,
18,
22,
23,
22,
24,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 737, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B30004600000000000000000000000001600000003060
C0000000000058014000001E06104000000E2AC1D82432C182C00002880225525070C200102107
00088AD9006688082032C19791842008609400C8C8071C88C08F840400A0000200040808014000
040008000000000000'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 "N-cyclohexyl-3-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxo
-indoline-5-sulfonamide"
},
{
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 "N-cyclohexyl-3-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxo
-1H-indole-5-sulfonamide"
},
{
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 "N-cyclohexyl-3-[(3,4-dichlorophenyl)methyl]-3-methy
l-2-oxo-1H-indole-5-sulfonamide"
},
{
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 "N-cyclohexyl-3-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxo
-1H-indole-5-sulfonamide"
},
{
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 "N-cyclohexyl-3-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxi
danylidene-1H-indole-5-sulfonamide"
},
{
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 "N-cyclohexyl-3-(3,4-dichlorobenzyl)-2-keto-3-methyl-indoli
ne-5-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24Cl2N2O3S/c1-22(13-14-7-9-18(23)19(24)11-14)
17-12-16(8-10-20(17)25-21(22)27)30(28,29)26-15-5-3-2-4-6-15/h7-12,15,26H,2-6,1
3H2,1H3,(H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ALDVKAXQFVDGPL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "466.0884692"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24Cl2N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=C(C=CC(=C2)S(=O)(=O)NC3CCCCC3)NC1=O)CC4=CC(=C(C=C4)
Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=C(C=CC(=C2)S(=O)(=O)NC3CCCCC3)NC1=O)CC4=CC(=C(C=C4)
Cl)Cl"
},
{
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 { 836, 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 "466.0884692"
}
},
count {
heavy-atom 30,
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
}
}
}