PC-Compounds ::= {
{
id {
id cid 441071
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
14,
22,
19,
7,
13,
16,
6,
17,
19,
6,
7,
11,
12,
8,
26,
10,
27,
9,
14,
28,
10,
15,
29,
30,
31,
13,
32,
33,
17,
21,
34,
35,
18,
36,
16,
20,
37,
38,
23,
19,
39,
40,
22,
41,
24,
42,
43,
44,
25,
45,
25,
46,
47
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 11,
bottom 7,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 8,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 10,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 9,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 18,
bottom 8,
below 36,
parity counterclockwise,
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,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
conformers {
{
x {
{ 68022, 10, -4 },
{ 35351, 10, -4 },
{ 58097, 10, -4 },
{ 44011, 10, -4 },
{ 52014, 10, -4 },
{ 52014, 10, -4 },
{ 60018, 10, -4 },
{ 60018, 10, -4 },
{ 68022, 10, -4 },
{ 68022, 10, -4 },
{ 45146, 10, -4 },
{ 36007, 10, -4 },
{ 48906, 10, -4 },
{ 60018, 10, -4 },
{ 76625, 10, -4 },
{ 76266, 10, -4 },
{ 36007, 10, -4 },
{ 52014, 10, -4 },
{ 44011, 10, -4 },
{ 79758, 10, -4 },
{ 28004, 10, -4 },
{ 75239, 10, -4 },
{ 28004, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 5204, 10, -3 },
{ 67442, 10, -4 },
{ 67379, 10, -4 },
{ 75045, 10, -4 },
{ 74128, 10, -4 },
{ 70142, 10, -4 },
{ 39777, 10, -4 },
{ 41502, 10, -4 },
{ 50194, 10, -4 },
{ 43009, 10, -4 },
{ 59945, 10, -4 },
{ 82418, 10, -4 },
{ 77922, 10, -4 },
{ 48029, 10, -4 },
{ 56, 10, -1 },
{ 85957, 10, -4 },
{ 28004, 10, -4 },
{ 74305, 10, -4 },
{ 81131, 10, -4 },
{ 28004, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -20387, 10, -4 },
{ -20766, 10, -4 },
{ 21, 10, -1 },
{ -6524, 10, -4 },
{ 7339, 10, -4 },
{ -1903, 10, -4 },
{ 1196, 10, -3 },
{ -6524, 10, -4 },
{ -1903, 10, -4 },
{ 7339, 10, -4 },
{ 13523, 10, -4 },
{ 7339, 10, -4 },
{ 21965, 10, -4 },
{ -15766, 10, -4 },
{ -5279, 10, -4 },
{ 12986, 10, -4 },
{ -1903, 10, -4 },
{ -20387, 10, -4 },
{ -15766, 10, -4 },
{ -11658, 10, -4 },
{ 1196, 10, -3 },
{ -20284, 10, -4 },
{ -6524, 10, -4 },
{ 7339, 10, -4 },
{ -1903, 10, -4 },
{ -10403, 10, -4 },
{ 16098, 10, -4 },
{ -10774, 10, -4 },
{ 2885, 10, -4 },
{ 6262, 10, -4 },
{ 13165, 10, -4 },
{ 16623, 10, -4 },
{ 8507, 10, -4 },
{ 2803, 10, -3 },
{ 23881, 10, -4 },
{ -24265, 10, -4 },
{ 12211, 10, -4 },
{ 18961, 10, -4 },
{ -25136, 10, -4 },
{ -25136, 10, -4 },
{ -11739, 10, -4 },
{ 1816, 10, -3 },
{ -26413, 10, -4 },
{ -22216, 10, -4 },
{ -12724, 10, -4 },
{ 10439, 10, -4 },
{ -5003, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
9,
12,
12,
14,
17,
21,
23,
24
},
aid2 {
12,
26,
27,
28,
29,
17,
21,
36,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 689, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B3000000000000000000000000000000162C000003C78
81000400000058010000001E00000000000F3CE1980630C0830004008802255250008200002102
00088801086488082436C0F19186300866A600C8E80798D9F39F80000000000200009000048008
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16
-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinol
in-14-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16
-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinol
in-14-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aR,5aS,8aR,13<
I>aS,15aS,15bR)-4a,5,5a,7
,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindol
o[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16
-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinol
in-14-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16
-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinol
in-14-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16
-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinol
in-14-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)1
1-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/
t13-,16-,17-,19-,20-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QMGVPVSNSZLJIA-FVWCLLPLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61
C7=CC=CC=C75"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 328, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.168127949"
}
},
count {
heavy-atom 25,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}