PC-Compounds ::= {
{
id {
id cid 25237284
},
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
},
element {
f,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
18,
24,
7,
9,
11,
5,
17,
24,
42,
27,
47,
48,
8,
13,
10,
14,
12,
30,
31,
11,
17,
32,
18,
19,
15,
33,
16,
34,
16,
35,
36,
37,
20,
21,
38,
22,
39,
22,
40,
41,
24,
25,
26,
28,
43,
29,
44,
28,
29,
45,
46
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 5,
right 17,
rtop 10,
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,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 79244, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 62781, 10, -4 },
{ 84993, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 59674, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 49889, 10, -4 },
{ 62781, 10, -4 },
{ 66353, 10, -4 },
{ 72566, 10, -4 },
{ 76138, 10, -4 },
{ 79244, 10, -4 },
{ 75673, 10, -4 },
{ 72566, 10, -4 },
{ 68994, 10, -4 },
{ 85458, 10, -4 },
{ 81886, 10, -4 },
{ 72101, 10, -4 },
{ 88564, 10, -4 },
{ 43751, 10, -4 },
{ 49684, 10, -4 },
{ 58819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 45749, 10, -4 },
{ 64427, 10, -4 },
{ 74492, 10, -4 },
{ 80279, 10, -4 },
{ 85311, 10, -4 },
{ 5864, 10, -3 },
{ 62928, 10, -4 },
{ 89598, 10, -4 },
{ 6796, 10, -3 },
{ 94631, 10, -4 },
{ 91059, 10, -4 },
{ 80852, 10, -4 }
},
y {
{ -5519, 10, -3 },
{ 5112, 10, -4 },
{ -26675, 10, -4 },
{ 987, 10, -4 },
{ 10493, 10, -4 },
{ 50576, 10, -4 },
{ -23627, 10, -4 },
{ -13627, 10, -4 },
{ -3618, 10, -3 },
{ -1058, 10, -3 },
{ -18627, 10, -4 },
{ -38242, 10, -4 },
{ -28627, 10, -4 },
{ -8627, 10, -4 },
{ -23627, 10, -4 },
{ -13627, 10, -4 },
{ -1075, 10, -4 },
{ -47747, 10, -4 },
{ -30799, 10, -4 },
{ -49809, 10, -4 },
{ -32861, 10, -4 },
{ -42366, 10, -4 },
{ 2206, 10, -3 },
{ 12555, 10, -4 },
{ 29503, 10, -4 },
{ 24122, 10, -4 },
{ 4107, 10, -3 },
{ 39008, 10, -4 },
{ 33627, 10, -4 },
{ -37053, 10, -4 },
{ -42376, 10, -4 },
{ -18627, 10, -4 },
{ -34827, 10, -4 },
{ -2427, 10, -4 },
{ -26727, 10, -4 },
{ -10527, 10, -4 },
{ 354, 10, -3 },
{ -24906, 10, -4 },
{ -55703, 10, -4 },
{ -28246, 10, -4 },
{ -43645, 10, -4 },
{ 15107, 10, -4 },
{ 28224, 10, -4 },
{ 19508, 10, -4 },
{ 43623, 10, -4 },
{ 34906, 10, -4 },
{ 51854, 10, -4 },
{ 5519, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
7,
8,
8,
10,
12,
12,
13,
14,
15,
18,
19,
20,
21,
23,
23,
25,
26,
27,
27
},
aid2 {
7,
11,
8,
13,
10,
14,
11,
18,
19,
15,
16,
16,
20,
21,
22,
22,
25,
26,
28,
29,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 577, 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 '00000371E07BA1000000000000000000000000000001600000003060
C000000000005801F400001F00180000000C08C19E0C3CC0F36E1000A803357754009280203502
201AD8213864D80820F2C09591842108609800C8C9871889C09E88000000000200001000000000
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 "4-amino-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methy
leneamino]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 "4-amino-N-[(E)-[1-[(2-fluorophenyl)methyl]-3-indolyl]methy
lideneamino]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 "4-amino-N-[(E)-[1-[(2-fluorophenyl)methyl]in
dol-3-yl]methylideneamino]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 "4-amino-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methy
lideneamino]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 "4-azanyl-N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]meth
ylideneamino]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 "4-amino-N-[(E)-[1-(2-fluorobenzyl)indol-3-yl]methyleneamin
o]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/C23H19FN4O/c24-21-7-3-1-5-17(21)14-28-15-18(20-6-
2-4-8-22(20)28)13-26-27-23(29)16-9-11-19(25)12-10-16/h1-13,15H,14,25H2,(H,27,2
9)/b26-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GLHVUJOFFXVNAO-LGJNPRDNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "386.15428940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H19FN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.4"
},
{
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)CN2C=C(C3=CC=CC=C32)C=NNC(=O)C4=CC=C(C=C4)N)F"
},
{
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)CN2C=C(C3=CC=CC=C32)/C=N/NC(=O)C4=CC=C(C=C4)
N)F"
},
{
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 { 724, 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 "386.15428940"
}
},
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
}
}
}