PC-Compounds ::= {
{
id {
id cid 46496316
},
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
},
element {
cl,
o,
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
19,
19,
21,
21,
22,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
25,
15,
30,
22,
31,
18,
20,
9,
18,
34,
8,
20,
42,
24,
11,
12,
11,
14,
20,
32,
17,
33,
15,
19,
24,
17,
35,
21,
18,
25,
26,
36,
23,
37,
22,
38,
23,
39,
40,
27,
28,
41,
29,
43,
29,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 7,
right 24,
rtop 13,
rbottom 40,
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,
48,
49,
50,
51
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 40611, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 4269, 10, -3 },
{ 49272, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -575, 10, -2 },
{ 475, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ 25, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ -175, 10, -2 },
{ 425, 10, -2 },
{ 575, 10, -2 },
{ 475, 10, -2 },
{ 625, 10, -2 },
{ 575, 10, -2 },
{ -325, 10, -2 },
{ -625, 10, -2 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -144, 10, -2 },
{ 606, 10, -2 },
{ 6, 10, -2 },
{ 444, 10, -2 },
{ 687, 10, -2 },
{ 606, 10, -2 },
{ -27131, 10, -4 },
{ -356, 10, -2 },
{ -37869, 10, -4 },
{ -67869, 10, -4 },
{ -656, 10, -2 },
{ -57131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
13,
13,
14,
15,
16,
16,
19,
21,
22,
25,
26,
27,
28
},
aid2 {
11,
12,
11,
14,
17,
15,
19,
17,
21,
25,
26,
23,
22,
23,
27,
28,
29,
29
}
}
}
}
}
},
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 { 632, 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 5
},
{
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 7
},
{
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 '00000371E07B38000400000000000000000000000000000000003060
C0000000000000015000001E02180000000C0EC1982632C682E20400A802357350009208002527
001A8801266ED80C27B2C5B79B84312865DC15C8ED879CE82C8E20000048000900004000009000
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)-(2,4-dimethoxyphenyl)methyleneamino]ca
rbamoyl]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-[(2,4-dimethoxyphenyl)methylidene]h
ydrazinyl]-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)-(2,4-dimethoxyphenyl)met
hylideneamino]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)-(2,4-dimethoxyphenyl)methylideneamino]
carbamoyl]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)-(2,4-dimethoxyphenyl)methylideneami
no]carbamoyl]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)-(2,4-dimethoxybenzylidene)amino]carbam
oyl]phenyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H20ClN3O4/c1-30-18-11-10-16(21(13-18)31-2)14-2
5-27-22(28)15-6-5-7-17(12-15)26-23(29)19-8-3-4-9-20(19)24/h3-14H,1-2H3,(H,26,2
9)(H,27,28)/b25-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PZXXJZPWECCPNV-AFUMVMLFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "437.1142338"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H20ClN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3Cl)
OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=C(C=C1)/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3C
l)OC"
},
{
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 { 89, 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 "437.1142338"
}
},
count {
heavy-atom 31,
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
}
}
}