PC-Compounds ::= {
{
id {
id cid 71166942
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
18,
18
},
aid2 {
16,
18,
17,
18,
13,
6,
13,
29,
6,
7,
11,
19,
8,
20,
9,
21,
22,
10,
23,
24,
10,
25,
26,
27,
28,
12,
14,
13,
15,
16,
30,
17,
31,
17,
32,
33
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 11,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 5,
bottom 8,
below 20,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 62392, 10, -4 },
{ 48454, 10, -4 },
{ 2, 10, 0 },
{ 28522, 10, -4 },
{ 46523, 10, -4 },
{ 37542, 10, -4 },
{ 56042, 10, -4 },
{ 37459, 10, -4 },
{ 56209, 10, -4 },
{ 46855, 10, -4 },
{ 46362, 10, -4 },
{ 37702, 10, -4 },
{ 28602, 10, -4 },
{ 55022, 10, -4 },
{ 37702, 10, -4 },
{ 55022, 10, -4 },
{ 46362, 10, -4 },
{ 58341, 10, -4 },
{ 51831, 10, -4 },
{ 32161, 10, -4 },
{ 62166, 10, -4 },
{ 58042, 10, -4 },
{ 31358, 10, -4 },
{ 35323, 10, -4 },
{ 5839, 10, -3 },
{ 62301, 10, -4 },
{ 42882, 10, -4 },
{ 50865, 10, -4 },
{ 2314, 10, -3 },
{ 60392, 10, -4 },
{ 32332, 10, -4 },
{ 64237, 10, -4 },
{ 57054, 10, -4 }
},
y {
{ 2228, 10, -3 },
{ 30327, 10, -4 },
{ 5641, 10, -4 },
{ -9875, 10, -4 },
{ -9806, 10, -4 },
{ -15083, 10, -4 },
{ -15012, 10, -4 },
{ -25933, 10, -4 },
{ -25861, 10, -4 },
{ -31358, 10, -4 },
{ 609, 10, -4 },
{ 5609, 10, -4 },
{ 541, 10, -4 },
{ 5609, 10, -4 },
{ 15609, 10, -4 },
{ 15609, 10, -4 },
{ 20609, 10, -4 },
{ 31358, 10, -4 },
{ -6603, 10, -4 },
{ -18163, 10, -4 },
{ -15979, 10, -4 },
{ -9144, 10, -4 },
{ -24825, 10, -4 },
{ -31754, 10, -4 },
{ -31665, 10, -4 },
{ -24706, 10, -4 },
{ -36118, 10, -4 },
{ -36087, 10, -4 },
{ -12954, 10, -4 },
{ 2509, 10, -4 },
{ 18709, 10, -4 },
{ 33276, 10, -4 },
{ 37423, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
11,
11,
12,
14,
15,
16
},
aid2 {
7,
8,
12,
14,
15,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 359, 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 0
},
{
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 '00000371C07230000000000000000000000000000001200000003C60
80000000000048B10000001E00100000000D2CC19807300E82C004008802215210008208002420
000088810E8CC81D263284B51BA4312A64D6118EA987BADDF3DEA0000100001040004000020000
248000000000000000'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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid
in-6-one"
},
{
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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid
in-6-one"
},
{
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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]diox
olo[4,5-j]phenanthridin-6-one"
},
{
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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid
in-6-one"
},
{
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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid
in-6-one"
},
{
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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid
in-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H15NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3
-1-2-4-11(8)15-14/h5-6,8,11H,1-4,7H2,(H,15,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SQPWPKJVFOTLKR-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 { 23, 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 "245.10519334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H15NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "245.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2C(C1)C3=CC4=C(C=C3C(=O)N2)OCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2C(C1)C3=CC4=C(C=C3C(=O)N2)OCO4"
},
{
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 { 476, 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 "245.10519334"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}