PC-Compounds ::= {
{
id {
id cid 5459308
},
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,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
17,
23,
18,
41,
16,
21,
24,
8,
13,
19,
7,
9,
10,
11,
8,
15,
25,
12,
26,
13,
27,
28,
14,
18,
16,
29,
30,
14,
31,
32,
33,
34,
20,
17,
35,
17,
21,
36,
37,
38,
22,
39,
22,
40,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 9,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 12,
bottom 7,
below 26,
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 {
{ 90501, 10, -4 },
{ 46497, 10, -4 },
{ 72762, 10, -4 },
{ 2868, 10, -3 },
{ 68422, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 6195, 10, -3 },
{ 5532, 10, -3 },
{ 6382, 10, -3 },
{ 63981, 10, -4 },
{ 61114, 10, -4 },
{ 5532, 10, -3 },
{ 81741, 10, -4 },
{ 728, 10, -2 },
{ 81821, 10, -4 },
{ 46381, 10, -4 },
{ 70501, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 99142, 10, -4 },
{ 2, 10, 0 },
{ 80002, 10, -4 },
{ 76891, 10, -4 },
{ 56002, 10, -4 },
{ 67867, 10, -4 },
{ 57729, 10, -4 },
{ 6164, 10, -3 },
{ 67966, 10, -4 },
{ 59995, 10, -4 },
{ 59198, 10, -4 },
{ 55049, 10, -4 },
{ 87074, 10, -4 },
{ 76566, 10, -4 },
{ 7179, 10, -3 },
{ 64436, 10, -4 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 41164, 10, -4 },
{ 102262, 10, -4 },
{ 104499, 10, -4 },
{ 96021, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -1495, 10, -3 },
{ -9845, 10, -4 },
{ -25192, 10, -4 },
{ 259, 10, -4 },
{ 1541, 10, -3 },
{ 501, 10, -4 },
{ 5501, 10, -4 },
{ 15501, 10, -4 },
{ 42, 10, -2 },
{ 5501, 10, -4 },
{ -9914, 10, -4 },
{ 20501, 10, -4 },
{ 12156, 10, -4 },
{ 15501, 10, -4 },
{ 432, 10, -4 },
{ -15192, 10, -4 },
{ -9984, 10, -4 },
{ 154, 10, -4 },
{ 25192, 10, -4 },
{ 20848, 10, -4 },
{ 5293, 10, -4 },
{ 15709, 10, -4 },
{ -9917, 10, -4 },
{ 5226, 10, -4 },
{ 9751, 10, -4 },
{ 22862, 10, -4 },
{ 5952, 10, -4 },
{ 6052, 10, -4 },
{ -8759, 10, -4 },
{ -15718, 10, -4 },
{ 2525, 10, -3 },
{ 2525, 10, -3 },
{ 18053, 10, -4 },
{ 10867, 10, -4 },
{ 3594, 10, -4 },
{ 23903, 10, -4 },
{ 31256, 10, -4 },
{ 26481, 10, -4 },
{ 27047, 10, -4 },
{ 1883, 10, -3 },
{ -13007, 10, -4 },
{ -15274, 10, -4 },
{ -6796, 10, -4 },
{ -4559, 10, -4 },
{ 10607, 10, -4 },
{ 8305, 10, -4 },
{ -155, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
10,
10,
14,
18,
20,
21
},
aid2 {
11,
25,
26,
14,
18,
20,
21,
22,
22
}
}
}
}
}
},
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 { 562, 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 5
},
{
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07A38000000000000000000000000000000000000003C60
81000000160000C10000001E00000800000F2CC198063206830006008802A05200020208002020
000888014E88C80D263286B11F84702324C0118BB98798DDF3DFA000010000184000D000068000
348000000000000000'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 "(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetra
cyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-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 "(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetra
cyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-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 "(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-
17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(
7),3,5,11-tetraen-13-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 "(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetra
cyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-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 "(1R,9S,10S)-4,12-dimethoxy-17-methyl-3-oxidanyl-17-azatetr
acyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-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 "(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetra
cyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-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/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)1
3(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,
19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "INYYVPJSBIVGPH-QHRIQVFBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "329.16270821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 59, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.16270821"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 35
}
}
}