PC-Compounds ::= {
{
id {
id cid 56589109
},
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,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31
},
aid2 {
13,
52,
20,
26,
20,
7,
10,
11,
8,
19,
20,
8,
10,
13,
32,
9,
12,
33,
9,
34,
35,
36,
37,
38,
14,
39,
40,
15,
16,
17,
41,
15,
42,
43,
18,
21,
44,
45,
46,
47,
22,
48,
49,
50,
51,
22,
23,
53,
24,
25,
27,
28,
29,
54,
30,
55,
56,
31,
57,
58,
59,
60,
31,
61,
62,
63,
64,
65
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 10,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 9,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 9,
bottom 6,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 17,
bottom 6,
below 41,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 37243, 10, -4 },
{ 28602, 10, -4 },
{ 45923, 10, -4 },
{ 63846, 10, -4 },
{ 37205, 10, -4 },
{ 45846, 10, -4 },
{ 63846, 10, -4 },
{ 45846, 10, -4 },
{ 54906, 10, -4 },
{ 54906, 10, -4 },
{ 72506, 10, -4 },
{ 72506, 10, -4 },
{ 37205, 10, -4 },
{ 81166, 10, -4 },
{ 81166, 10, -4 },
{ 72345, 10, -4 },
{ 28525, 10, -4 },
{ 90266, 10, -4 },
{ 28525, 10, -4 },
{ 37243, 10, -4 },
{ 81326, 10, -4 },
{ 90347, 10, -4 },
{ 81287, 10, -4 },
{ 89928, 10, -4 },
{ 72608, 10, -4 },
{ 28641, 10, -4 },
{ 8989, 10, -3 },
{ 98608, 10, -4 },
{ 72569, 10, -4 },
{ 2, 10, 0 },
{ 8121, 10, -3 },
{ 5319, 10, -3 },
{ 63911, 10, -4 },
{ 45882, 10, -4 },
{ 58952, 10, -4 },
{ 5097, 10, -3 },
{ 5097, 10, -3 },
{ 58952, 10, -4 },
{ 68521, 10, -4 },
{ 76491, 10, -4 },
{ 42586, 10, -4 },
{ 83287, 10, -4 },
{ 87272, 10, -4 },
{ 66941, 10, -4 },
{ 31605, 10, -4 },
{ 23144, 10, -4 },
{ 25446, 10, -4 },
{ 95599, 10, -4 },
{ 25446, 10, -4 },
{ 23144, 10, -4 },
{ 31605, 10, -4 },
{ 31886, 10, -4 },
{ 95728, 10, -4 },
{ 6725, 10, -3 },
{ 34742, 10, -4 },
{ 30784, 10, -4 },
{ 95247, 10, -4 },
{ 95528, 10, -4 },
{ 103989, 10, -4 },
{ 101687, 10, -4 },
{ 67188, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 81186, 10, -4 }
},
y {
{ -36407, 10, -4 },
{ 911, 10, -3 },
{ 9043, 10, -4 },
{ -21165, 10, -4 },
{ -5924, 10, -4 },
{ -21373, 10, -4 },
{ -11165, 10, -4 },
{ -10957, 10, -4 },
{ -5819, 10, -4 },
{ -26512, 10, -4 },
{ -26165, 10, -4 },
{ -6165, 10, -4 },
{ -26407, 10, -4 },
{ -21165, 10, -4 },
{ -11165, 10, -4 },
{ 425, 10, -3 },
{ -2144, 10, -3 },
{ -6097, 10, -4 },
{ -1089, 10, -3 },
{ 4076, 10, -4 },
{ 9527, 10, -4 },
{ 4319, 10, -4 },
{ 19527, 10, -4 },
{ 24561, 10, -4 },
{ 24494, 10, -4 },
{ 1911, 10, -3 },
{ 34561, 10, -4 },
{ 19594, 10, -4 },
{ 34494, 10, -4 },
{ 24143, 10, -4 },
{ 39527, 10, -4 },
{ -17095, 10, -4 },
{ -2665, 10, -4 },
{ -4757, 10, -4 },
{ -1121, 10, -4 },
{ -1028, 10, -4 },
{ -31302, 10, -4 },
{ -3121, 10, -3 },
{ -30915, 10, -4 },
{ -30915, 10, -4 },
{ -29486, 10, -4 },
{ -26991, 10, -4 },
{ -20088, 10, -4 },
{ 7288, 10, -4 },
{ -16059, 10, -4 },
{ -18361, 10, -4 },
{ -26821, 10, -4 },
{ -9259, 10, -4 },
{ -5509, 10, -4 },
{ -1397, 10, -3 },
{ -16272, 10, -4 },
{ -39527, 10, -4 },
{ 7399, 10, -4 },
{ 21373, 10, -4 },
{ 18009, 10, -4 },
{ 24927, 10, -4 },
{ 37681, 10, -4 },
{ 14213, 10, -4 },
{ 16515, 10, -4 },
{ 24975, 10, -4 },
{ 37573, 10, -4 },
{ 295, 10, -2 },
{ 27264, 10, -4 },
{ 18786, 10, -4 },
{ 45727, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
12,
12,
13,
15,
16,
18,
21,
23,
23,
24,
25,
27,
29
},
aid2 {
32,
33,
5,
15,
16,
1,
18,
21,
22,
22,
24,
25,
27,
29,
31,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 614, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B30000000000000000000000000000000000000003C78
81000000000000B14000001E00000800000D3CE198063208830006008802204218008200002000
0008880008048808302280D1118C600866860088880790D0E30EC0000200001000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(o-tolyl)-2,3,4,6,7,11b-hexahydro-
1H-benzo[a]quinolizin-2-yl]-N-methyl-carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenyl
)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamic acid
ethyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyet
hyl]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quin
olizin-2-yl]-N-methylcarbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenyl)-2,3,4,6,7,11b-hex
ahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
N-[(2S,3R,11bS)-10-(2-methylphenyl)-3-[(1S)-1-oxidanylethyl]-2,3,4,6,7,11b-he
xahydro-1H-benzo[a]quinolizin-2-yl]-N-methyl-carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(o-tolyl)-2,3,4
,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methyl-carbamic acid ethyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H34N2O3/c1-5-31-26(30)27(4)24-15-25-22-14-20(2
1-9-7-6-8-17(21)2)11-10-19(22)12-13-28(25)16-23(24)18(3)29/h6-11,14,18,23-25,2
9H,5,12-13,15-16H2,1-4H3/t18-,23-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZHGAZKQZKWJAJT-MGKKLRQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "422.25694295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H34N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)N(C)C1CC2C3=C(CCN2CC1C(C)O)C=CC(=C3)C4=CC=CC=C4C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)N(C)[C@H]1C[C@H]2C3=C(CCN2C[C@H]1[C@H](C)O)C=CC(=C
3)C4=CC=CC=C4C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 53, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.25694295"
}
},
count {
heavy-atom 31,
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
}
}
}