PC-Compounds ::= {
{
id {
id cid 405724
},
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
},
element {
cl,
cl,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22
},
aid2 {
9,
18,
10,
14,
6,
8,
10,
14,
26,
23,
35,
36,
9,
11,
24,
10,
25,
12,
13,
15,
27,
16,
28,
17,
18,
29,
18,
30,
19,
20,
21,
31,
22,
32,
23,
33,
23,
34
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 11,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 10,
bottom 8,
below 25,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 84392, 10, -4 },
{ 20249, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 44392, 10, -4 },
{ 3732, 10, -3 },
{ 30249, 10, -4 },
{ 54392, 10, -4 },
{ 59392, 10, -4 },
{ 59392, 10, -4 },
{ 2866, 10, -3 },
{ 69392, 10, -4 },
{ 69392, 10, -4 },
{ 2866, 10, -3 },
{ 74392, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 46764, 10, -4 },
{ 43049, 10, -4 },
{ 4269, 10, -3 },
{ 56292, 10, -4 },
{ 56292, 10, -4 },
{ 72492, 10, -4 },
{ 72492, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 41121, 10, -4 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 6979, 10, -4 },
{ 16979, 10, -4 },
{ 6979, 10, -4 },
{ -38021, 10, -4 },
{ 2405, 10, -3 },
{ 31121, 10, -4 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 1539, 10, -3 },
{ 3271, 10, -3 },
{ 1979, 10, -4 },
{ 1539, 10, -3 },
{ 3271, 10, -3 },
{ -8021, 10, -4 },
{ 2405, 10, -3 },
{ -13021, 10, -4 },
{ -13021, 10, -4 },
{ -23021, 10, -4 },
{ -23021, 10, -4 },
{ -28021, 10, -4 },
{ 18322, 10, -4 },
{ 33494, 10, -4 },
{ 3879, 10, -4 },
{ 1002, 10, -3 },
{ 3808, 10, -3 },
{ 1002, 10, -3 },
{ 3808, 10, -3 },
{ -9921, 10, -4 },
{ -9921, 10, -4 },
{ -26121, 10, -4 },
{ -26121, 10, -4 },
{ -41121, 10, -4 },
{ -41121, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
11,
12,
13,
15,
16,
17,
17,
19,
20,
21,
22
},
aid2 {
11,
1,
12,
13,
15,
16,
18,
18,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 46, 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 "2021.10.14"
},
value ival 3
},
{
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 2
},
{
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 2
},
{
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 '00000371C07B30000600000000000000000000005800000000003060
00000000000000014000001E02180000000C2BC1986430C0826200008802255250008200002407
001AA8010866C848203A819791C4210860960088C9871889809E0C000000000000001800000000
000000000000000000'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 "4-amino-N-[(3R)-3-chloro-2-(4-chlorophenyl)-4-oxo-azetidin
-1-yl]benzamide"
},
{
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 "4-amino-N-[(3R)-3-chloro-2-(4-chlorophenyl)-4-oxo-1-azetid
inyl]benzamide"
},
{
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 "4-amino-N-[(3R)-3-chloro-2-(4-chlorophenyl)-
4-oxoazetidin-1-yl]benzamide"
},
{
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 "4-amino-N-[(3R)-3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-
1-yl]benzamide"
},
{
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 "4-azanyl-N-[(3R)-3-chloranyl-2-(4-chlorophenyl)-4-oxidanyl
idene-azetidin-1-yl]benzamide"
},
{
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 "4-amino-N-[(3R)-3-chloro-2-(4-chlorophenyl)-4-keto-azetidi
n-1-yl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H13Cl2N3O2/c17-11-5-1-9(2-6-11)14-13(18)16(23)
21(14)20-15(22)10-3-7-12(19)8-4-10/h1-8,13-14H,19H2,(H,20,22)/t13-,14?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YKDWSLZKAPVLDU-KWCCSABGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "349.0384821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H13Cl2N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "350.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2C(C(=O)N2NC(=O)C3=CC=C(C=C3)N)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2[C@H](C(=O)N2NC(=O)C3=CC=C(C=C3)N)Cl)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 754, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "349.0384821"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}