PC-Compounds ::= {
{
id {
id cid 69762119
},
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
},
element {
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,
c,
h,
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,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
11,
3,
7,
11,
5,
33,
12,
13,
6,
29,
30,
8,
31,
32,
10,
13,
15,
16,
10,
12,
17,
34,
14,
18,
35,
23,
24,
20,
36,
21,
37,
19,
38,
22,
39,
22,
40,
25,
41,
25,
42,
43,
26,
44,
27,
45,
46,
28,
47,
28,
48,
49
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 2934, 10, -3 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 49215, 10, -4 },
{ 532, 10, -2 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 6935, 10, -3 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 38, 10, -1 },
{ 5203, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 2397, 10, -3 },
{ 38, 10, -1 },
{ 14643, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 2397, 10, -3 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ -27327, 10, -4 },
{ -12327, 10, -4 },
{ -2327, 10, -4 },
{ -32327, 10, -4 },
{ 2673, 10, -4 },
{ 12673, 10, -4 },
{ -17327, 10, -4 },
{ 17673, 10, -4 },
{ -17327, 10, -4 },
{ -12327, 10, -4 },
{ -17327, 10, -4 },
{ -27327, 10, -4 },
{ -27327, 10, -4 },
{ -12327, 10, -4 },
{ 12673, 10, -4 },
{ 27673, 10, -4 },
{ -1198, 10, -3 },
{ -32673, 10, -4 },
{ -17118, 10, -4 },
{ 17673, 10, -4 },
{ 32673, 10, -4 },
{ -27535, 10, -4 },
{ -2327, 10, -4 },
{ -17327, 10, -4 },
{ 27673, 10, -4 },
{ 2673, 10, -4 },
{ -12327, 10, -4 },
{ -2327, 10, -4 },
{ 375, 10, -3 },
{ -3153, 10, -4 },
{ 11597, 10, -4 },
{ 18499, 10, -4 },
{ 773, 10, -4 },
{ -6127, 10, -4 },
{ -30427, 10, -4 },
{ 6473, 10, -4 },
{ 30773, 10, -4 },
{ -578, 10, -3 },
{ -38873, 10, -4 },
{ -13998, 10, -4 },
{ 14573, 10, -4 },
{ 38873, 10, -4 },
{ -30656, 10, -4 },
{ 773, 10, -4 },
{ -23527, 10, -4 },
{ 30773, 10, -4 },
{ 8873, 10, -4 },
{ -15427, 10, -4 },
{ 773, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
8,
8,
9,
9,
9,
12,
14,
14,
15,
16,
17,
18,
19,
20,
21,
23,
24,
26,
27
},
aid2 {
12,
13,
10,
13,
15,
16,
10,
12,
17,
18,
23,
24,
20,
21,
19,
22,
22,
25,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 484, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07B20000000000000000000000000000000000000003C60
C1000000000000B1F400001E00180000000C08C19E043CC0F26A1000A803357754008284203512
201AF8A13874D80860F2C09591942108609400C8C9871888808E00000000000200000000000000
040000000000000000'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 "N'-(2-phenylethyl)-N-(3-quinolyl)benzohydrazide"
},
{
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 "N'-(2-phenylethyl)-N-(3-quinolinyl)benzohydrazide"
},
{
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 "N'-(2-phenylethyl)-N-quinolin-3-ylbenzo
hydrazide"
},
{
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 "N'-(2-phenylethyl)-N-quinolin-3-ylbenzohydrazide"
},
{
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 "N'-(2-phenylethyl)-N-quinolin-3-yl-benzohydrazide"
},
{
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 "N'-phenethyl-N-(3-quinolyl)benzohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H21N3O/c28-24(20-11-5-2-6-12-20)27(26-16-15-19
-9-3-1-4-10-19)22-17-21-13-7-8-14-23(21)25-18-22/h1-14,17-18,26H,15-16H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QBYUEYDZOVFDNE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "367.168462302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H21N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
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)CCNN(C2=CC3=CC=CC=C3N=C2)C(=O)C4=CC=CC=C4"
},
{
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)CCNN(C2=CC3=CC=CC=C3N=C2)C(=O)C4=CC=CC=C4"
},
{
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 { 452, 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 "367.168462302"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}