PC-Compounds ::= {
{
id {
id cid 25034599
},
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,
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,
h,
h,
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,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
12,
20,
7,
9,
12,
5,
13,
20,
44,
7,
8,
27,
28,
29,
30,
10,
31,
32,
11,
15,
14,
33,
34,
13,
16,
13,
17,
35,
36,
18,
37,
19,
38,
39,
40,
41,
19,
42,
43,
21,
22,
23,
24,
45,
25,
46,
26,
47,
26,
48,
49
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 5,
right 13,
rtop 11,
rbottom 12,
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
},
conformers {
{
x {
{ 62619, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 43211, 10, -4 },
{ 49889, 10, -4 },
{ 46318, 10, -4 },
{ 3732, 10, -3 },
{ 39639, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 42746, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 36067, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62781, 10, -4 },
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 75673, 10, -4 },
{ 8903, 10, -3 },
{ 85458, 10, -4 },
{ 92136, 10, -4 },
{ 39385, 10, -4 },
{ 37742, 10, -4 },
{ 53715, 10, -4 },
{ 55359, 10, -4 },
{ 50143, 10, -4 },
{ 51787, 10, -4 },
{ 35814, 10, -4 },
{ 3417, 10, -3 },
{ 46571, 10, -4 },
{ 48215, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 31453, 10, -4 },
{ 31927, 10, -4 },
{ 40682, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 63815, 10, -4 },
{ 77318, 10, -4 },
{ 71532, 10, -4 },
{ 9317, 10, -3 },
{ 87384, 10, -4 },
{ 98203, 10, -4 }
},
y {
{ 8071, 10, -4 },
{ 44634, 10, -4 },
{ 24, 10, -4 },
{ 25624, 10, -4 },
{ 27686, 10, -4 },
{ -16924, 10, -4 },
{ -9481, 10, -4 },
{ -2643, 10, -3 },
{ 3071, 10, -4 },
{ -33872, 10, -4 },
{ 13071, 10, -4 },
{ 8071, 10, -4 },
{ 16119, 10, -4 },
{ -43378, 10, -4 },
{ -1929, 10, -4 },
{ 18071, 10, -4 },
{ -50821, 10, -4 },
{ 3071, 10, -4 },
{ 13071, 10, -4 },
{ 37191, 10, -4 },
{ 39253, 10, -4 },
{ 3181, 10, -3 },
{ 48758, 10, -4 },
{ 33872, 10, -4 },
{ 50821, 10, -4 },
{ 43378, 10, -4 },
{ -12045, 10, -4 },
{ -19844, 10, -4 },
{ -1436, 10, -3 },
{ -6561, 10, -4 },
{ -31309, 10, -4 },
{ -23509, 10, -4 },
{ -28994, 10, -4 },
{ -36793, 10, -4 },
{ -48257, 10, -4 },
{ -40458, 10, -4 },
{ -8129, 10, -4 },
{ 24271, 10, -4 },
{ -4668, 10, -3 },
{ -55435, 10, -4 },
{ -54961, 10, -4 },
{ -29, 10, -4 },
{ 16171, 10, -4 },
{ 23071, 10, -4 },
{ 25917, 10, -4 },
{ 53373, 10, -4 },
{ 29258, 10, -4 },
{ 56714, 10, -4 },
{ 44656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
15,
16,
18,
21,
21,
22,
23,
24,
25
},
aid2 {
11,
15,
16,
18,
19,
19,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 525, 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 7
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
00000000000058014000001E00180000000C08C1980432C083620000A803257250009200002502
001A88012864D80820B2C09591842108608E00C8C9871C88808E00000000000200000000000000
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-[(Z)-(1-hexyl-2-oxo-indolin-3-ylidene)amino]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 "N-[(Z)-(1-hexyl-2-oxo-3-indolylidene)amino]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 "N-[(Z)-(1-hexyl-2-oxoindol-3-ylidene)amino]b
enzamide"
},
{
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-[(Z)-(1-hexyl-2-oxoindol-3-ylidene)amino]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 "N-[(Z)-(1-hexyl-2-oxidanylidene-indol-3-ylidene)amino]benz
amide"
},
{
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-[(Z)-(1-hexyl-2-keto-indolin-3-ylidene)amino]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/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)1
9(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)
/b22-19-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZGQHMZCITJHYOW-QOCHGBHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "349.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "349.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCN1C2=CC=CC=C2C(=NNC(=O)C3=CC=CC=C3)C1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCN1C2=CC=CC=C2/C(=N/NC(=O)C3=CC=CC=C3)/C1=O"
},
{
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 { 618, 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 "349.17902698"
}
},
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
}
}
}