PC-Compounds ::= {
{
id {
id cid 56659141
},
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
},
element {
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
3,
4,
5,
11,
7,
14,
7,
9,
23,
24,
52,
8,
29,
10,
30,
31,
10,
32,
33,
34,
35,
12,
13,
15,
16,
17,
36,
37,
38,
39,
19,
20,
18,
40,
18,
41,
42,
25,
43,
26,
44,
23,
27,
28,
45,
24,
25,
26,
46,
47,
48,
49,
50,
51,
53,
54,
55,
56,
57,
58
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 5,
bottom 8,
below 29,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 115543, 10, -4 },
{ 107942, 10, -4 },
{ 87942, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 106032, 10, -4 },
{ 102942, 10, -4 },
{ 89852, 10, -4 },
{ 92942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 122974, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 110417, 10, -4 },
{ 109007, 10, -4 },
{ 102294, 10, -4 },
{ 84188, 10, -4 },
{ 86752, 10, -4 },
{ 9359, 10, -3 },
{ 86878, 10, -4 },
{ 111972, 10, -4 },
{ 127123, 10, -4 },
{ 127582, 10, -4 },
{ 118826, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 45981, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 2306, 10, -4 },
{ 15094, 10, -4 },
{ 2306, 10, -4 },
{ 2306, 10, -4 },
{ 12306, 10, -4 },
{ 2306, 10, -4 },
{ 18184, 10, -4 },
{ 27694, 10, -4 },
{ 18184, 10, -4 },
{ 27694, 10, -4 },
{ -7694, 10, -4 },
{ -12694, 10, -4 },
{ -12694, 10, -4 },
{ 21785, 10, -4 },
{ -7694, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ -27694, 10, -4 },
{ 2306, 10, -4 },
{ -12694, 10, -4 },
{ 2306, 10, -4 },
{ 2306, 10, -4 },
{ 7306, 10, -4 },
{ 7306, 10, -4 },
{ 7306, 10, -4 },
{ -7694, 10, -4 },
{ 7306, 10, -4 },
{ -7694, 10, -4 },
{ 22568, 10, -4 },
{ 28983, 10, -4 },
{ 3386, 10, -3 },
{ 20705, 10, -4 },
{ 12814, 10, -4 },
{ 3386, 10, -3 },
{ 28983, 10, -4 },
{ -9594, 10, -4 },
{ 17177, 10, -4 },
{ 25933, 10, -4 },
{ 26392, 10, -4 },
{ -25794, 10, -4 },
{ -25794, 10, -4 },
{ -33894, 10, -4 },
{ 5406, 10, -4 },
{ -18894, 10, -4 },
{ 8506, 10, -4 },
{ 12055, 10, -4 },
{ 12055, 10, -4 },
{ 12055, 10, -4 },
{ 12055, 10, -4 },
{ 13506, 10, -4 },
{ -10794, 10, -4 },
{ -3894, 10, -4 },
{ 12675, 10, -4 },
{ 10406, 10, -4 },
{ 1936, 10, -4 },
{ -7694, 10, -4 },
{ -13894, 10, -4 },
{ -7694, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
11,
12,
13,
15,
15,
16,
17,
19,
20,
22,
22
},
aid2 {
2,
12,
13,
16,
17,
19,
20,
18,
18,
25,
26,
25,
26
}
}
}
}
}
},
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 { 567, 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 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 '00000371E07B30004000000000000000000000000001600000003060
00000000000000014000001E04104000000D00E1D806320182C00402800220420070C200102000
000888980804880820228091118420086490008888073080C00EC0000000000400008000000000
080000000000000000'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-[[4-[2-[(2R)-2-methoxypyrrolidin-1-yl]sulfonylphenyl]phe
nyl]methyl]-2-methyl-propan-1-amine"
},
{
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-[[4-[2-[[(2R)-2-methoxy-1-pyrrolidinyl]sulfonyl]phenyl]p
henyl]methyl]-2-methyl-1-propanamine"
},
{
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-[[4-[2-[(2R)-2-methoxypyrrolidin-1-yl]sulf
onylphenyl]phenyl]methyl]-2-methylpropan-1-amine"
},
{
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-[[4-[2-[(2R)-2-methoxypyrrolidin-1-yl]sulfonylphenyl]phe
nyl]methyl]-2-methylpropan-1-amine"
},
{
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-[[4-[2-[(2R)-2-methoxypyrrolidin-1-yl]sulfonylphenyl]phe
nyl]methyl]-2-methyl-propan-1-amine"
},
{
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 "isobutyl-[4-[2-[(2R)-2-methoxypyrrolidino]sulfonylphenyl]b
enzyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H30N2O3S/c1-17(2)15-23-16-18-10-12-19(13-11-18
)20-7-4-5-8-21(20)28(25,26)24-14-6-9-22(24)27-3/h4-5,7-8,10-13,17,22-23H,6,9,1
4-16H2,1-3H3/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MQNPAHIQQFHRBJ-JOCHJYFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "402.19771400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCC[C@H]3OC"
},
{
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 { 67, 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 "402.19771400"
}
},
count {
heavy-atom 28,
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
}
}
}