PC-Compounds ::= {
{
id {
id cid 67824691
},
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
},
element {
o,
o,
n,
n,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
22,
22,
22,
23,
23,
23
},
aid2 {
20,
22,
21,
23,
5,
9,
11,
7,
16,
17,
6,
7,
24,
8,
14,
25,
10,
12,
26,
27,
12,
28,
29,
13,
15,
13,
30,
31,
32,
33,
34,
35,
17,
36,
16,
18,
19,
37,
20,
38,
21,
39,
21,
40,
41,
42,
43,
44,
45
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 7,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 14,
bottom 8,
below 25,
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
},
conformers {
{
x {
{ 86755, 10, -4 },
{ 76896, 10, -4 },
{ 37493, 10, -4 },
{ 46314, 10, -4 },
{ 37493, 10, -4 },
{ 28393, 10, -4 },
{ 46153, 10, -4 },
{ 2, 10, 0 },
{ 28911, 10, -4 },
{ 54814, 10, -4 },
{ 46153, 10, -4 },
{ 20256, 10, -4 },
{ 54814, 10, -4 },
{ 28313, 10, -4 },
{ 60993, 10, -4 },
{ 56194, 10, -4 },
{ 37334, 10, -4 },
{ 71338, 10, -4 },
{ 61408, 10, -4 },
{ 76758, 10, -4 },
{ 7176, 10, -3 },
{ 9155, 10, -3 },
{ 72034, 10, -4 },
{ 37493, 10, -4 },
{ 20936, 10, -4 },
{ 13929, 10, -4 },
{ 17682, 10, -4 },
{ 32922, 10, -4 },
{ 24971, 10, -4 },
{ 50139, 10, -4 },
{ 42168, 10, -4 },
{ 18239, 10, -4 },
{ 14128, 10, -4 },
{ 6092, 10, -3 },
{ 56934, 10, -4 },
{ 22932, 10, -4 },
{ 37358, 10, -4 },
{ 74269, 10, -4 },
{ 58352, 10, -4 },
{ 96991, 10, -4 },
{ 94523, 10, -4 },
{ 86109, 10, -4 },
{ 66616, 10, -4 },
{ 69019, 10, -4 },
{ 77452, 10, -4 }
},
y {
{ -2193, 10, -4 },
{ -20073, 10, -4 },
{ 23812, 10, -4 },
{ -1603, 10, -4 },
{ 13812, 10, -4 },
{ 8743, 10, -4 },
{ 8812, 10, -4 },
{ 14026, 10, -4 },
{ 28781, 10, -4 },
{ 13812, 10, -4 },
{ 28812, 10, -4 },
{ 23939, 10, -4 },
{ 23812, 10, -4 },
{ -1673, 10, -4 },
{ 6028, 10, -4 },
{ -2675, 10, -4 },
{ -6881, 10, -4 },
{ 6392, 10, -4 },
{ -11618, 10, -4 },
{ -2428, 10, -4 },
{ -11494, 10, -4 },
{ 6583, 10, -4 },
{ -28812, 10, -4 },
{ 5312, 10, -4 },
{ 4663, 10, -4 },
{ 15284, 10, -4 },
{ 8275, 10, -4 },
{ 33509, 10, -4 },
{ 33568, 10, -4 },
{ 33561, 10, -4 },
{ 33561, 10, -4 },
{ 29802, 10, -4 },
{ 22996, 10, -4 },
{ 22735, 10, -4 },
{ 29638, 10, -4 },
{ -4752, 10, -4 },
{ -13081, 10, -4 },
{ 11855, 10, -4 },
{ -17012, 10, -4 },
{ 361, 10, -3 },
{ 12024, 10, -4 },
{ 9555, 10, -4 },
{ -25797, 10, -4 },
{ -3423, 10, -3 },
{ -31826, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
10,
15,
15,
16,
18,
19,
20
},
aid2 {
7,
16,
24,
25,
10,
15,
16,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 496, 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 0
},
{
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 '00000371E07B30000000000000000000000000000001600000003C58
81000000000058B1F000001E00000000000D2CC19E0632C6F30C1400A003246644008288202122
2008D8203EEC980D66E2C4B19B94302A66C019CAE807B0D0F30EA0400102000240004080020400
048000000000000000'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 "(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08
,18.015,19]nonadeca-2,4,6,8(18),16-pentaene"
},
{
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 "(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08
,18.015,19]nonadeca-2,4,6,8(18),16-pentaene"
},
{
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 "(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo
[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)
,16-pentaene"
},
{
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 "(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08
,18.015,19]nonadeca-2,4,6,8(18),16-pentaene"
},
{
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 "(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08
,18.015,19]nonadeca-2,4,6,8(18),16-pentaene"
},
{
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 "(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08
,18.015,19]nonadeca-2,4,6,8(18),16-pentaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N2O2/c1-22-16-10-14-13-6-8-20-7-3-4-12-5-9-
21(19(13)18(12)20)15(14)11-17(16)23-2/h5,9-12,18H,3-4,6-8H2,1-2H3/t12-,18-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HNQUQAJQCXLQEG-KZULUSFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "310.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N2O2"
},
{
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 "COC1=C(C=C2C(=C1)C3=C4N2C=CC5C4N(CCC5)CC3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C3=C4N2C=C[C@@H]5[C@H]4N(CCC5)CC3)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 { 266, 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 "310.168127949"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}