PC-Compounds ::= {
{
id {
id cid 442136
},
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,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
23,
23,
23
},
aid2 {
22,
23,
4,
10,
12,
11,
18,
40,
5,
7,
24,
8,
11,
25,
8,
9,
10,
26,
9,
13,
27,
28,
29,
30,
31,
32,
33,
14,
15,
34,
35,
17,
36,
37,
15,
16,
38,
39,
18,
19,
41,
42,
43,
20,
21,
44,
22,
45,
22,
46,
47,
48,
49
},
order {
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 7,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 11,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 8,
top 10,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 13,
bottom 9,
below 27,
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,
48,
49
},
conformers {
{
x {
{ 29997, 10, -4 },
{ 67007, 10, -4 },
{ 60647, 10, -4 },
{ 73242, 10, -4 },
{ 71017, 10, -4 },
{ 8852, 10, -3 },
{ 83147, 10, -4 },
{ 78543, 10, -4 },
{ 90837, 10, -4 },
{ 8405, 10, -3 },
{ 62007, 10, -4 },
{ 57007, 10, -4 },
{ 8526, 10, -3 },
{ 52998, 10, -4 },
{ 50772, 10, -4 },
{ 46147, 10, -4 },
{ 94781, 10, -4 },
{ 50865, 10, -4 },
{ 35802, 10, -4 },
{ 45566, 10, -4 },
{ 30299, 10, -4 },
{ 35214, 10, -4 },
{ 2, 10, 0 },
{ 75134, 10, -4 },
{ 69126, 10, -4 },
{ 90669, 10, -4 },
{ 89054, 10, -4 },
{ 73553, 10, -4 },
{ 81314, 10, -4 },
{ 96557, 10, -4 },
{ 94174, 10, -4 },
{ 90229, 10, -4 },
{ 84628, 10, -4 },
{ 58387, 10, -4 },
{ 51421, 10, -4 },
{ 84418, 10, -4 },
{ 79064, 10, -4 },
{ 46907, 10, -4 },
{ 45186, 10, -4 },
{ 65121, 10, -4 },
{ 96676, 10, -4 },
{ 100684, 10, -4 },
{ 92885, 10, -4 },
{ 32923, 10, -4 },
{ 48571, 10, -4 },
{ 24102, 10, -4 },
{ 20156, 10, -4 },
{ 13802, 10, -4 },
{ 19844, 10, -4 }
},
y {
{ -29482, 10, -4 },
{ 21245, 10, -4 },
{ -10509, 10, -4 },
{ 13426, 10, -4 },
{ 3677, 10, -4 },
{ -531, 10, -4 },
{ 1665, 10, -3 },
{ -3525, 10, -4 },
{ 9624, 10, -4 },
{ 16567, 10, -4 },
{ -662, 10, -4 },
{ 21245, 10, -4 },
{ 26424, 10, -4 },
{ 3677, 10, -4 },
{ 13426, 10, -4 },
{ -3526, 10, -4 },
{ 29482, 10, -4 },
{ -12276, 10, -4 },
{ -3065, 10, -4 },
{ -21172, 10, -4 },
{ -11836, 10, -4 },
{ -2095, 10, -3 },
{ -2923, 10, -3 },
{ 21713, 10, -4 },
{ -461, 10, -3 },
{ -8755, 10, -4 },
{ 18534, 10, -4 },
{ -7204, 10, -4 },
{ -9071, 10, -4 },
{ 723, 10, -3 },
{ 14849, 10, -4 },
{ 1707, 10, -3 },
{ 2274, 10, -3 },
{ 27289, 10, -4 },
{ 23935, 10, -4 },
{ 32567, 10, -4 },
{ 26662, 10, -4 },
{ 18274, 10, -4 },
{ 10736, 10, -4 },
{ -14801, 10, -4 },
{ 23579, 10, -4 },
{ 31378, 10, -4 },
{ 35385, 10, -4 },
{ 2425, 10, -4 },
{ -26594, 10, -4 },
{ -11632, 10, -4 },
{ -23032, 10, -4 },
{ -29074, 10, -4 },
{ -35428, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
6,
7,
11,
14,
16,
16,
18,
19,
20,
21
},
aid2 {
11,
18,
24,
25,
26,
13,
14,
16,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 455, 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 2
},
{
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 '00000371E07B20000000000000000000000000000001600000003C78
81000580000058B1F000001E00100000000D2CC19E0632C6F3C99400A003246244008288202122
200899203E6C980C26E2C4F19B84302866D019C8E80790D0F30EA0000002000200005000040400
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 "(1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[1
3.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene"
},
{
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 "(1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[1
3.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene"
},
{
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 "(1R,15S,17S,18S)-17-ethyl-6-me
thoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18
]nonadeca-2(10),4(9),5,7-tetraene"
},
{
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 "(1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[1
3.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene"
},
{
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 "(1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[1
3.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene"
},
{
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 "(1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[1
3.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20
(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/
t12-,13-,17-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UCIDWKVIQZIKEK-NXWOVTFFSA-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 "310.204513457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H26N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC"
},
{
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 { 283, 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 "310.204513457"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}