PC-Compounds ::= {
{
id {
id cid 24856279
},
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,
cl,
s,
o,
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,
3,
3,
3,
3,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
29
},
aid2 {
24,
28,
4,
5,
10,
15,
12,
16,
12,
13,
14,
16,
20,
43,
11,
30,
31,
12,
32,
33,
16,
34,
35,
17,
36,
37,
18,
19,
38,
39,
40,
21,
41,
22,
42,
23,
25,
24,
44,
24,
45,
26,
27,
28,
46,
29,
47,
48,
49,
50,
29,
51
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
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
}
},
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 {
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 31951, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3732, 10, -3 }
},
y {
{ 5, 10, 0 },
{ -5, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ 0, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ -35, 10, -1 },
{ 45, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ -5, 10, 0 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ -9749, 10, -4 },
{ -9749, 10, -4 },
{ -5369, 10, -4 },
{ 31, 10, -2 },
{ 5369, 10, -4 },
{ 238, 10, -2 },
{ 481, 10, -2 },
{ -169, 10, -2 },
{ 319, 10, -2 },
{ 562, 10, -2 },
{ -319, 10, -2 },
{ -481, 10, -2 },
{ -24631, 10, -4 },
{ -269, 10, -2 },
{ -35369, 10, -4 },
{ -562, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
19,
20,
20,
21,
22,
23,
25,
26,
28
},
aid2 {
18,
19,
21,
22,
23,
25,
24,
24,
26,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 66, 10, 1 }
},
{
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 1
},
{
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 '00000371E07B38004600000000000000000000000000000000003060
00000000000000014000001E06100000000C0AC5D824B2C183C0000A880225525070C20000210F
10088819886688086022E193B1942008609600E8C8071080000E04020000020200000804000004
040000000000000000'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-[2-(5-chloro-2-methyl-anilino)-2-oxo-ethyl]-3-(4-chlorop
henyl)sulfonyl-N-ethyl-propanamide"
},
{
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-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-(4-chlorophe
nyl)sulfonyl-N-ethylpropanamide"
},
{
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-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-(4-ch
lorophenyl)sulfonyl-N-ethylpropanamide"
},
{
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-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-(4-chlorophe
nyl)sulfonyl-N-ethylpropanamide"
},
{
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-[2-[(5-chloranyl-2-methyl-phenyl)amino]-2-oxidanylidene-
ethyl]-3-(4-chlorophenyl)sulfonyl-N-ethyl-propanamide"
},
{
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-[2-(5-chloro-2-methyl-anilino)-2-keto-ethyl]-3-(4-chloro
phenyl)sulfonyl-N-ethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22Cl2N2O4S/c1-3-24(13-19(25)23-18-12-16(22)5-
4-14(18)2)20(26)10-11-29(27,28)17-8-6-15(21)7-9-17/h4-9,12H,3,10-11,13H2,1-2H3
,(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VKVQTXOAXGCKGV-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 { 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 "456.0677337"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22Cl2N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC(=O)NC1=C(C=CC(=C1)Cl)C)C(=O)CCS(=O)(=O)C2=CC=C(C=C2
)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC(=O)NC1=C(C=CC(=C1)Cl)C)C(=O)CCS(=O)(=O)C2=CC=C(C=C2
)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 { 919, 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 "456.0677337"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}