PC-Compounds ::= {
{
id {
id cid 9568780
},
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
},
element {
o,
n,
n,
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,
1,
2,
2,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
17,
18,
18,
18
},
aid2 {
3,
32,
4,
7,
13,
17,
5,
8,
6,
9,
7,
11,
12,
10,
19,
14,
20,
14,
17,
15,
21,
16,
22,
23,
24,
25,
26,
16,
27,
28,
18,
29,
30,
31
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 1,
right 17,
rtop 10,
rbottom 18,
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
},
conformers {
{
x {
{ 96814, 10, -4 },
{ 45274, 10, -4 },
{ 8704, 10, -3 },
{ 53364, 10, -4 },
{ 50274, 10, -4 },
{ 40274, 10, -4 },
{ 37183, 10, -4 },
{ 63518, 10, -4 },
{ 57123, 10, -4 },
{ 70547, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 45274, 10, -4 },
{ 67328, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 80321, 10, -4 },
{ 83374, 10, -4 },
{ 65365, 10, -4 },
{ 55139, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 51474, 10, -4 },
{ 45274, 10, -4 },
{ 39074, 10, -4 },
{ 71459, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 89278, 10, -4 },
{ 85267, 10, -4 },
{ 7747, 10, -3 },
{ 10098, 10, -3 }
},
y {
{ -7796, 10, -4 },
{ 6618, 10, -4 },
{ -9913, 10, -4 },
{ 74, 10, -3 },
{ -8771, 10, -4 },
{ -8771, 10, -4 },
{ 74, 10, -3 },
{ 3063, 10, -4 },
{ -16618, 10, -4 },
{ -4624, 10, -4 },
{ -16618, 10, -4 },
{ 3063, 10, -4 },
{ 16618, 10, -4 },
{ -14531, 10, -4 },
{ -14531, 10, -4 },
{ -4624, 10, -4 },
{ -2508, 10, -4 },
{ 7015, 10, -4 },
{ 8981, 10, -4 },
{ -22492, 10, -4 },
{ -22492, 10, -4 },
{ 8981, 10, -4 },
{ 16618, 10, -4 },
{ 22818, 10, -4 },
{ 16618, 10, -4 },
{ -19154, 10, -4 },
{ -19154, 10, -4 },
{ -3312, 10, -4 },
{ 5122, 10, -4 },
{ 12919, 10, -4 },
{ 8908, 10, -4 },
{ -12388, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
15
},
aid2 {
4,
7,
5,
8,
6,
9,
7,
11,
12,
10,
14,
14,
15,
16,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 341, 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 2
},
{
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 1
},
{
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 '00000371C07320000000000000000000000000000001600000003060
0000000000005801FC00001C00040800000C08811E0432C0F31C1000A003246244008280202102
2008D8203864980820E2C09191842008608000C8C8071080C00EC0000040000200008000008000
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 "1-(9-methylcarbazol-2-yl)ethanone oxime"
},
{
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 "1-(9-methyl-2-carbazolyl)ethanone oxime"
},
{
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 "(NE)-N-[1-(9-methylcarbazol-2-yl)ethy
lidene]hydroxylamine"
},
{
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 "(NE)-N-[1-(9-methylcarbazol-2-yl)ethylidene]hydroxylamine"
},
{
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 "(NE)-N-[1-(9-methylcarbazol-2-yl)ethylidene]hydroxylamine"
},
{
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 "1-(9-methylcarbazol-2-yl)ethanone oxime"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H14N2O/c1-10(16-18)11-7-8-13-12-5-3-4-6-14(12)
17(2)15(13)9-11/h3-9,18H,1-2H3/b16-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YXAMHJJLAKTZDQ-MHWRWJLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "238.110613074"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H14N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "238.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=NO)C1=CC2=C(C=C1)C3=CC=CC=C3N2C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=N\O)/C1=CC2=C(C=C1)C3=CC=CC=C3N2C"
},
{
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 { 375, 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 "238.110613074"
}
},
count {
heavy-atom 18,
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
}
}
}