PC-Compounds ::= {
{
id {
id cid 54650988
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
3,
4,
5,
15,
11,
38,
8,
9,
12,
8,
9,
10,
29,
11,
30,
12,
31,
13,
14,
32,
33,
17,
34,
18,
35,
21,
22,
17,
18,
19,
36,
37,
20,
25,
23,
39,
40,
26,
41,
27,
42,
24,
43,
44,
25,
45,
46,
47,
28,
48,
28,
49,
50
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 7,
bottom 12,
below 31,
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
},
conformers {
{
x {
{ 48271, 10, -4 },
{ 262, 10, -2 },
{ 58271, 10, -4 },
{ 38271, 10, -4 },
{ 48271, 10, -4 },
{ 75342, 10, -4 },
{ 48271, 10, -4 },
{ 412, 10, -2 },
{ 55342, 10, -4 },
{ 48271, 10, -4 },
{ 312, 10, -2 },
{ 65342, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 56361, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 53271, 10, -4 },
{ 43271, 10, -4 },
{ 40181, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 53999, 10, -4 },
{ 38827, 10, -4 },
{ 57715, 10, -4 },
{ 32277, 10, -4 },
{ 25374, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 2, 10, 0 },
{ 62025, 10, -4 },
{ 59461, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 52623, 10, -4 },
{ 59336, 10, -4 },
{ 37207, 10, -4 },
{ 43919, 10, -4 },
{ 34284, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 48271, 10, -4 }
},
y {
{ 24765, 10, -4 },
{ -966, 10, -4 },
{ 24765, 10, -4 },
{ 24765, 10, -4 },
{ 14765, 10, -4 },
{ 7694, 10, -4 },
{ 623, 10, -4 },
{ 7694, 10, -4 },
{ 7694, 10, -4 },
{ -9377, 10, -4 },
{ 7694, 10, -4 },
{ 7694, 10, -4 },
{ -14377, 10, -4 },
{ -14377, 10, -4 },
{ 34765, 10, -4 },
{ -29377, 10, -4 },
{ -24377, 10, -4 },
{ -24377, 10, -4 },
{ -39377, 10, -4 },
{ -45255, 10, -4 },
{ 39765, 10, -4 },
{ 39765, 10, -4 },
{ -54765, 10, -4 },
{ -54765, 10, -4 },
{ -45255, 10, -4 },
{ 49765, 10, -4 },
{ 49765, 10, -4 },
{ 54765, 10, -4 },
{ -175, 10, -3 },
{ 13422, 10, -4 },
{ 13422, 10, -4 },
{ 138, 10, -2 },
{ 9815, 10, -4 },
{ -11277, 10, -4 },
{ -11277, 10, -4 },
{ -27477, 10, -4 },
{ -27477, 10, -4 },
{ -966, 10, -4 },
{ -47777, 10, -4 },
{ -39885, 10, -4 },
{ 36665, 10, -4 },
{ 36665, 10, -4 },
{ -60931, 10, -4 },
{ -56054, 10, -4 },
{ -56054, 10, -4 },
{ -60931, 10, -4 },
{ -43339, 10, -4 },
{ 52865, 10, -4 },
{ 52865, 10, -4 },
{ 60965, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
10,
13,
14,
15,
15,
16,
16,
21,
22,
26,
27
},
aid2 {
10,
11,
12,
13,
14,
17,
18,
21,
22,
17,
18,
26,
27,
28,
28
}
}
}
}
}
},
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 { 734, 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 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 '00000371E07B30004000000000000000000000005801000000003060
00000000000000014000001E04004800000D28E1D8063001820002029006204200704200102000
000888180800880AB02280911184600024800098880FB0C0E00EC0000000000000008000000000
000000000000000000'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,3R,4S)-1-(benzenesulfonyl)-3-[4-(cyclopenten-1-yl)phen
yl]-4-(hydroxymethyl)azetidine-2-carbonitrile"
},
{
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,3R,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclopentenyl)pheny
l]-4-(hydroxymethyl)-2-azetidinecarbonitrile"
},
{
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,3R,4S)-1-(benzenesulfonyl)-3-[4-(
cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile"
},
{
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,3R,4S)-1-(benzenesulfonyl)-3-[4-(cyclopenten-1-yl)phen
yl]-4-(hydroxymethyl)azetidine-2-carbonitrile"
},
{
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,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl
)-1-(phenylsulfonyl)azetidine-2-carbonitrile"
},
{
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,3R,4S)-1-besyl-3-[4-(cyclopenten-1-yl)phenyl]-4-methyl
ol-azetidine-2-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22N2O3S/c23-14-20-22(18-12-10-17(11-13-18)16-
6-4-5-7-16)21(15-25)24(20)28(26,27)19-8-2-1-3-9-19/h1-3,6,8-13,20-22,25H,4-5,7
,15H2/t20-,21-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDRIBYHMJPWMGG-YPAWHYETSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.13511374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC=C(C1)C2=CC=C(C=C2)C3C(N(C3C#N)S(=O)(=O)C4=CC=CC=C4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C
4=CC=CC=C4)CO"
},
{
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 { 898, 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 "394.13511374"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}