PC-Compounds ::= {
{
id {
id cid 68011952
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
s,
o,
o,
o,
n,
n,
n,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
2,
3,
5,
13,
12,
8,
38,
12,
20,
42,
23,
28,
29,
9,
12,
33,
10,
34,
35,
11,
36,
37,
18,
39,
40,
15,
17,
15,
16,
22,
41,
19,
21,
19,
43,
44,
45,
46,
47,
25,
48,
49,
23,
50,
24,
51,
24,
52,
26,
27,
30,
53,
31,
54,
55,
56,
57,
58,
59,
60,
32,
61,
32,
62,
63
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 33,
parity clockwise,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 84282, 10, -4 },
{ 94282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 141904, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 124202, 10, -4 },
{ 124202, 10, -4 },
{ 133263, 10, -4 },
{ 133263, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 150583, 10, -4 },
{ 141865, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 77331, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 80622, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 92573, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 106603, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 124131, 10, -4 },
{ 124131, 10, -4 },
{ 13862, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 147504, 10, -4 },
{ 155965, 10, -4 },
{ 153663, 10, -4 },
{ 148065, 10, -4 },
{ 141841, 10, -4 },
{ 135665, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -7621, 10, -4 },
{ 104, 10, -3 },
{ -16281, 10, -4 },
{ -22621, 10, -4 },
{ -12621, 10, -4 },
{ -7621, 10, -4 },
{ 12621, 10, -4 },
{ -7621, 10, -4 },
{ 2379, 10, -4 },
{ 7379, 10, -4 },
{ 17379, 10, -4 },
{ -12621, 10, -4 },
{ -2621, 10, -4 },
{ -2621, 10, -4 },
{ -7621, 10, -4 },
{ 7379, 10, -4 },
{ 7379, 10, -4 },
{ 22379, 10, -4 },
{ 12379, 10, -4 },
{ -12621, 10, -4 },
{ 12726, 10, -4 },
{ -7967, 10, -4 },
{ 7587, 10, -4 },
{ -2829, 10, -4 },
{ -7621, 10, -4 },
{ -12621, 10, -4 },
{ 2379, 10, -4 },
{ 7654, 10, -4 },
{ 22621, 10, -4 },
{ -7621, 10, -4 },
{ 7379, 10, -4 },
{ 2379, 10, -4 },
{ -4521, 10, -4 },
{ 1303, 10, -4 },
{ 8205, 10, -4 },
{ 8456, 10, -4 },
{ 1553, 10, -4 },
{ -18821, 10, -4 },
{ 16303, 10, -4 },
{ 23205, 10, -4 },
{ -13821, 10, -4 },
{ -1421, 10, -4 },
{ 10479, 10, -4 },
{ 27749, 10, -4 },
{ 25479, 10, -4 },
{ 1701, 10, -3 },
{ 18579, 10, -4 },
{ -1737, 10, -3 },
{ -1737, 10, -3 },
{ 18926, 10, -4 },
{ -14167, 10, -4 },
{ -595, 10, -3 },
{ -18821, 10, -4 },
{ 5479, 10, -4 },
{ 2273, 10, -4 },
{ 4575, 10, -4 },
{ 13036, 10, -4 },
{ 22645, 10, -4 },
{ 28821, 10, -4 },
{ 22597, 10, -4 },
{ -10721, 10, -4 },
{ 13579, 10, -4 },
{ 5479, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
13,
13,
14,
14,
14,
16,
16,
17,
21,
22,
23,
25,
25,
26,
27,
30,
31
},
aid2 {
5,
15,
17,
15,
16,
22,
19,
21,
19,
23,
24,
24,
26,
27,
30,
31,
32,
32
}
}
}
}
}
},
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 { 685, 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 5
},
{
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 10
},
{
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 '00000371E07B30004000000000000000000000000000000000003060
C0000000000000C15400001E04104000000C28C1D80432C1C3C00002880225525070C200102102
00088899886488086032C09191942008609600C8C8071888800E980000C0001000003000018000
200000000000000000'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 "(2S)-N-benzyl-2-[[6-(dimethylamino)-2-naphthyl]sulfonylami
no]hexanamide"
},
{
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 "(2S)-2-[[6-(dimethylamino)-2-naphthalenyl]sulfonylamino]-N
-(phenylmethyl)hexanamide"
},
{
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 "(2S)-N-benzyl-2-[[6-(dimethylamino)naphthale
n-2-yl]sulfonylamino]hexanamide"
},
{
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 "(2S)-N-benzyl-2-[[6-(dimethylamino)naphthalen-2-yl]sulfony
lamino]hexanamide"
},
{
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 "(2S)-2-[[6-(dimethylamino)naphthalen-2-yl]sulfonylamino]-N
-(phenylmethyl)hexanamide"
},
{
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 "(2S)-N-benzyl-2-[[6-(dimethylamino)-2-naphthyl]sulfonylami
no]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H31N3O3S/c1-4-5-11-24(25(29)26-18-19-9-7-6-8-1
0-19)27-32(30,31)23-15-13-20-16-22(28(2)3)14-12-21(20)17-23/h6-10,12-17,24,27H
,4-5,11,18H2,1-3H3,(H,26,29)/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMBPPTZQDMGMOZ-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "453.20861303"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(C(=O)NCC1=CC=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)C=C(C=C3)
N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[C@@H](C(=O)NCC1=CC=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)C=C(
C=C3)N(C)C"
},
{
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 { 869, 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 "453.20861303"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}