PC-Compounds ::= {
{
id {
id cid 172964
},
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,
50,
51,
52,
53,
54,
55,
56
},
element {
o,
o,
o,
n,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
27,
27,
27
},
aid2 {
9,
18,
16,
24,
27,
7,
13,
17,
6,
9,
10,
11,
7,
8,
28,
12,
29,
14,
20,
30,
16,
31,
13,
32,
33,
15,
18,
15,
34,
35,
36,
37,
16,
38,
39,
23,
19,
40,
41,
24,
21,
22,
42,
25,
43,
44,
22,
45,
46,
47,
48,
26,
49,
26,
50,
51,
52,
53,
54,
55,
56
},
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 10,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 12,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 20,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 16,
bottom 5,
below 31,
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,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 22314, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 61607, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 5337, 10, -3 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 42392, 10, -4 },
{ 36897, 10, -4 },
{ 5337, 10, -3 },
{ 55918, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 68418, 10, -4 },
{ 2866, 10, -3 },
{ 78164, 10, -4 },
{ 53794, 10, -4 },
{ 87724, 10, -4 },
{ 85486, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 53794, 10, -4 },
{ 36897, 10, -4 },
{ 2, 10, 0 },
{ 52495, 10, -4 },
{ 58739, 10, -4 },
{ 45133, 10, -4 },
{ 20496, 10, -4 },
{ 4376, 10, -3 },
{ 36795, 10, -4 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 32912, 10, -4 },
{ 40882, 10, -4 },
{ 63215, 10, -4 },
{ 70834, 10, -4 },
{ 7526, 10, -3 },
{ 59899, 10, -4 },
{ 55914, 10, -4 },
{ 86962, 10, -4 },
{ 93916, 10, -4 },
{ 91196, 10, -4 },
{ 82115, 10, -4 },
{ 50503, 10, -4 },
{ 47594, 10, -4 },
{ 53794, 10, -4 },
{ 59994, 10, -4 },
{ 36897, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ 528, 10, -4 },
{ -24021, 10, -4 },
{ 24021, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ -19022, 10, -4 },
{ -9511, 10, -4 },
{ 2219, 10, -4 },
{ 4755, 10, -4 },
{ 4755, 10, -4 },
{ 2219, 10, -4 },
{ -23777, 10, -4 },
{ 9511, 10, -4 },
{ -19022, 10, -4 },
{ -16832, 10, -4 },
{ 9511, 10, -4 },
{ -14594, 10, -4 },
{ -24021, 10, -4 },
{ -17528, 10, -4 },
{ -7782, 10, -4 },
{ 19022, 10, -4 },
{ 19022, 10, -4 },
{ -34022, 10, -4 },
{ 23777, 10, -4 },
{ 34022, 10, -4 },
{ -13761, 10, -4 },
{ -1655, 10, -4 },
{ -25222, 10, -4 },
{ -11875, 10, -4 },
{ 8266, 10, -4 },
{ 4887, 10, -4 },
{ 3679, 10, -4 },
{ 10581, 10, -4 },
{ 4057, 10, -4 },
{ 8349, 10, -4 },
{ -28526, 10, -4 },
{ -28526, 10, -4 },
{ -20203, 10, -4 },
{ -22542, 10, -4 },
{ -9116, 10, -4 },
{ -25098, 10, -4 },
{ -18195, 10, -4 },
{ -23681, 10, -4 },
{ -17211, 10, -4 },
{ -5366, 10, -4 },
{ -2578, 10, -4 },
{ 22122, 10, -4 },
{ -34022, 10, -4 },
{ -40222, 10, -4 },
{ -34022, 10, -4 },
{ 29977, 10, -4 },
{ 34022, 10, -4 },
{ 40222, 10, -4 },
{ 34022, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
9,
11,
11,
15,
18,
23,
24
},
aid2 {
10,
28,
12,
20,
31,
15,
18,
23,
24,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 633, 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 4
},
{
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 4
},
{
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 '00000371E07A30000000000000000000000018000001200000003C60
C1000000160048F10000001E00000000000F3CE198063206830004008802A05200020208002020
000888014E88880D263284B11F863822A4C0118AA807B8FDFFDFA000010000184000D000068000
348000000000000000'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 "(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-
1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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 "(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-
1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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 "(4aR,5S,7aR,12b<
I>S)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a
,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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 "(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-
1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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 "(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-
1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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 "(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-
1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5
-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8
-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JMPUQJQXECRLKY-MNABOLNXSA-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 "367.21474379"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CC(=O)C2C34C1C(CC5=C3C(=C(C=C5)OC)O2)N(CC4)CC6CC6"
},
{
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]1CC(=O)[C@H]2[C@@]34[C@@H]1C(CC5=C3C(=C(C=C5)OC)O2)
N(CC4)CC6CC6"
},
{
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 { 388, 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 "367.21474379"
}
},
count {
heavy-atom 27,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}