PC-Compounds ::= {
{
id {
id cid 46496279
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
17,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
18,
20,
29,
15,
16,
8,
15,
31,
7,
16,
40,
25,
10,
11,
10,
12,
16,
30,
14,
32,
14,
33,
15,
18,
19,
34,
20,
21,
25,
22,
23,
35,
24,
27,
36,
26,
37,
26,
38,
28,
39,
41,
42,
28,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 25,
rtop 17,
rbottom 41,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 57932, 10, -4 },
{ 66592, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 66592, 10, -4 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 80622, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 }
},
y {
{ 4, 10, 0 },
{ -5, 10, 0 },
{ 25, 10, -1 },
{ 0, 10, 0 },
{ 25, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -0, 10, 0 },
{ 3, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -5, 10, 0 },
{ -3, 10, 0 },
{ 6, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -6, 10, 0 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ -112, 10, -2 },
{ -31, 10, -2 },
{ 419, 10, -2 },
{ -238, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ -562, 10, -2 },
{ -181, 10, -2 },
{ -331, 10, -2 },
{ 662, 10, -2 },
{ -319, 10, -2 },
{ -481, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
12,
13,
13,
17,
17,
18,
19,
20,
21,
22,
23,
24,
27
},
aid2 {
10,
11,
10,
12,
14,
14,
18,
19,
20,
21,
22,
23,
24,
27,
26,
26,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 586, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30000400000000000000000000000000000000003060
C0000000000000015000001E02180000000C0EC1982632C682E20400A802357350009208002527
001A8801266ED80C26B2C5B79B84312864DC11C8ED879CC8208E00000040000900000000008000
120000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-[3-[[(E)-(2-methoxyphenyl)methyleneamino]carbam
oyl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-[3-[[(2E)-2-[(2-methoxyphenyl)methylidene]hydra
zinyl]-oxomethyl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-[3-[[(E)-(2-methoxyphenyl)methyli
deneamino]carbamoyl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-[3-[[(E)-(2-methoxyphenyl)methylideneamino]carb
amoyl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloranyl-N-[3-[[(E)-(2-methoxyphenyl)methylideneamino]c
arbamoyl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-[3-[[(E)-o-anisylideneamino]carbamoyl]phenyl]be
nzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H18ClN3O3/c1-29-20-12-5-2-7-16(20)14-24-26-21(
27)15-8-6-9-17(13-15)25-22(28)18-10-3-4-11-19(18)23/h2-14H,1H3,(H,25,28)(H,26,
27)/b24-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DVHHQISQYSMZSV-ZVHZXABRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "407.1036691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H18ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC=C1C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC=C1/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 798, 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 "407.1036691"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}