PC-Compounds ::= {
{
id {
id cid 53465490
},
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
},
element {
s,
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,
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,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
2,
3,
5,
24,
7,
9,
13,
17,
18,
8,
9,
10,
30,
8,
11,
31,
32,
33,
34,
35,
12,
36,
37,
12,
38,
39,
40,
41,
14,
42,
43,
15,
16,
22,
44,
23,
45,
19,
46,
47,
20,
48,
49,
20,
50,
51,
52,
53,
22,
23,
25,
54,
55,
25,
26,
27,
28,
56,
29,
57,
29,
58,
59
},
order {
double,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 10,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 11,
bottom 8,
below 31,
parity counterclockwise,
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
},
conformers {
{
x {
{ 55334, 10, -4 },
{ 46674, 10, -4 },
{ 63994, 10, -4 },
{ 100334, 10, -4 },
{ 60334, 10, -4 },
{ 111735, 10, -4 },
{ 114324, 10, -4 },
{ 119102, 10, -4 },
{ 97746, 10, -4 },
{ 132068, 10, -4 },
{ 126534, 10, -4 },
{ 134824, 10, -4 },
{ 95334, 10, -4 },
{ 85334, 10, -4 },
{ 80334, 10, -4 },
{ 80334, 10, -4 },
{ 70279, 10, -4 },
{ 56267, 10, -4 },
{ 72358, 10, -4 },
{ 63698, 10, -4 },
{ 65334, 10, -4 },
{ 70334, 10, -4 },
{ 70334, 10, -4 },
{ 50334, 10, -4 },
{ 55334, 10, -4 },
{ 40334, 10, -4 },
{ 50334, 10, -4 },
{ 35334, 10, -4 },
{ 40334, 10, -4 },
{ 109535, 10, -4 },
{ 116524, 10, -4 },
{ 115923, 10, -4 },
{ 125233, 10, -4 },
{ 91806, 10, -4 },
{ 95797, 10, -4 },
{ 132118, 10, -4 },
{ 138211, 10, -4 },
{ 130592, 10, -4 },
{ 122367, 10, -4 },
{ 140573, 10, -4 },
{ 137735, 10, -4 },
{ 10116, 10, -3 },
{ 94258, 10, -4 },
{ 83434, 10, -4 },
{ 83434, 10, -4 },
{ 70279, 10, -4 },
{ 76445, 10, -4 },
{ 52623, 10, -4 },
{ 50898, 10, -4 },
{ 78255, 10, -4 },
{ 7488, 10, -3 },
{ 67342, 10, -4 },
{ 59091, 10, -4 },
{ 67234, 10, -4 },
{ 67234, 10, -4 },
{ 37234, 10, -4 },
{ 53434, 10, -4 },
{ 29134, 10, -4 },
{ 37234, 10, -4 }
},
y {
{ -13034, 10, -4 },
{ -18034, 10, -4 },
{ -8034, 10, -4 },
{ 12947, 10, -4 },
{ -21694, 10, -4 },
{ 27694, 10, -4 },
{ 18035, 10, -4 },
{ 37521, 10, -4 },
{ 22606, 10, -4 },
{ 24583, 10, -4 },
{ 9379, 10, -4 },
{ 14971, 10, -4 },
{ 4287, 10, -4 },
{ 4287, 10, -4 },
{ -4373, 10, -4 },
{ 12947, 10, -4 },
{ -22739, 10, -4 },
{ -30829, 10, -4 },
{ -32521, 10, -4 },
{ -37521, 10, -4 },
{ 4287, 10, -4 },
{ -4373, 10, -4 },
{ 12947, 10, -4 },
{ -4373, 10, -4 },
{ 4287, 10, -4 },
{ -4373, 10, -4 },
{ 12947, 10, -4 },
{ 4287, 10, -4 },
{ 12947, 10, -4 },
{ 35905, 10, -4 },
{ 9825, 10, -4 },
{ 42844, 10, -4 },
{ 3844, 10, -3 },
{ 20829, 10, -4 },
{ 28492, 10, -4 },
{ 30783, 10, -4 },
{ 25421, 10, -4 },
{ 4692, 10, -4 },
{ 4787, 10, -4 },
{ 17293, 10, -4 },
{ 9496, 10, -4 },
{ 2166, 10, -4 },
{ -1819, 10, -4 },
{ -9743, 10, -4 },
{ 18316, 10, -4 },
{ -16539, 10, -4 },
{ -22091, 10, -4 },
{ -35845, 10, -4 },
{ -27729, 10, -4 },
{ -30605, 10, -4 },
{ -38185, 10, -4 },
{ -42537, 10, -4 },
{ -41669, 10, -4 },
{ -9743, 10, -4 },
{ 18316, 10, -4 },
{ -9743, 10, -4 },
{ 18316, 10, -4 },
{ 4287, 10, -4 },
{ 18316, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
14,
14,
15,
16,
21,
21,
24,
24,
25,
26,
27,
28
},
aid2 {
30,
31,
15,
16,
22,
23,
22,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 646, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 '00000371E07B3000400000000000000000000000000162C000003060
C0000580000000014000001C04004000000D28C15804300183000002800220420070C200102000
000888180804880820228091118420086080008888071080C00EC0000000000400008000008000
080000000000000000'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 "(1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]meth
yl]-6-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-6-[[4-[2-(1-pyrrolidinylsulfonyl)phenyl]phenyl]met
hyl]-6-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylphen
yl)phenyl]methyl]-6-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]meth
yl]-6-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]meth
yl]-6-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-6-[4-(2-pyrrolidinosulfonylphenyl)benzyl]-6-azabic
yclo[3.2.1]octane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H30N2O2S/c27-29(28,26-14-3-4-15-26)24-9-2-1-8-
23(24)21-12-10-19(11-13-21)17-25-18-20-6-5-7-22(25)16-20/h1-2,8-13,20,22H,3-7,
14-18H2/t20-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HKJFRWFCLVHDJJ-IRLDBZIGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "410.20279938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H30N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4CC5CCCC4C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4C[C@@H]5CCC[C
@H]4C5"
},
{
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 { 49, 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 "410.20279938"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}