PC-Compounds ::= {
{
id {
id cid 46496207
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
15,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
17,
14,
16,
22,
26,
8,
14,
28,
7,
16,
36,
23,
10,
11,
10,
13,
16,
27,
15,
29,
14,
17,
18,
15,
30,
31,
19,
20,
32,
21,
33,
21,
34,
35,
23,
24,
37,
25,
38,
26,
39,
40
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 23,
rtop 22,
rbottom 37,
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
},
conformers {
{
x {
{ 96448, 10, -4 },
{ 87788, 10, -4 },
{ 44487, 10, -4 },
{ 34782, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 56438, 10, -4 },
{ 65098, 10, -4 },
{ 84497, 10, -4 },
{ 70468, 10, -4 },
{ 84497, 10, -4 },
{ 65098, 10, -4 },
{ 93158, 10, -4 },
{ 65098, 10, -4 },
{ 79128, 10, -4 },
{ 58517, 10, -4 },
{ 49856, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 33512, 10, -4 },
{ 18512, 10, -4 },
{ -6488, 10, -4 },
{ -51433, 10, -4 },
{ 18512, 10, -4 },
{ -21488, 10, -4 },
{ -26488, 10, -4 },
{ 8512, 10, -4 },
{ -6488, 10, -4 },
{ 3512, 10, -4 },
{ 3512, 10, -4 },
{ 33512, 10, -4 },
{ -11488, 10, -4 },
{ 23512, 10, -4 },
{ -6488, 10, -4 },
{ -11488, 10, -4 },
{ 38512, 10, -4 },
{ 38512, 10, -4 },
{ 48512, 10, -4 },
{ 48512, 10, -4 },
{ 53512, 10, -4 },
{ -41488, 10, -4 },
{ -36488, 10, -4 },
{ -3742, 10, -3 },
{ -44852, 10, -4 },
{ -53512, 10, -4 },
{ 6612, 10, -4 },
{ 21612, 10, -4 },
{ 6612, 10, -4 },
{ -17688, 10, -4 },
{ -9588, 10, -4 },
{ 35412, 10, -4 },
{ 51612, 10, -4 },
{ 51612, 10, -4 },
{ 59712, 10, -4 },
{ -24588, 10, -4 },
{ -39588, 10, -4 },
{ -31356, 10, -4 },
{ -44204, 10, -4 },
{ -59176, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
8,
9,
9,
11,
12,
12,
13,
17,
18,
19,
20,
22,
24,
25
},
aid2 {
22,
26,
10,
11,
10,
13,
15,
17,
18,
15,
19,
20,
21,
21,
24,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 528, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371C07B30000400000000000000000000000001200000003060
0000000000000001D000001E02180000000C0EE1982630C482E20440A802BD73D0049208002527
001A8801266ED80C26B2C5B79B863928E4DC11C8ED879C88008E00000040000100000000008000
020000000000000000'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 "2-chloro-N-[3-[[(E)-2-furylmethyleneamino]carbamoyl]phenyl
]benzamide"
},
{
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 "2-chloro-N-[3-[[(2E)-2-(2-furanylmethylidene)hydrazinyl]-o
xomethyl]phenyl]benzamide"
},
{
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 "2-chloro-N-[3-[[(E)-furan-2-ylmethylideneami
no]carbamoyl]phenyl]benzamide"
},
{
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 "2-chloro-N-[3-[[(E)-furan-2-ylmethylideneamino]carbamoyl]p
henyl]benzamide"
},
{
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 "2-chloranyl-N-[3-[[(E)-furan-2-ylmethylideneamino]carbamoy
l]phenyl]benzamide"
},
{
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 "2-chloro-N-[3-[[(E)-2-furfurylideneamino]carbamoyl]phenyl]
benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H14ClN3O3/c20-17-9-2-1-8-16(17)19(25)22-14-6-3
-5-13(11-14)18(24)23-21-12-15-7-4-10-26-15/h1-12H,(H,22,25)(H,23,24)/b21-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AAJGTVXRCUDTNQ-CIAFOILYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "367.0723690"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H14ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NN=CC3=CC=CO3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(=O)N/N=C/C3=CC=CO3)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 837, 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 "367.0723690"
}
},
count {
heavy-atom 26,
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
}
}
}