PC-Compounds ::= {
{
id {
id cid 10408514
},
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
},
element {
o,
o,
o,
n,
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,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
9,
21,
28,
22,
29,
9,
10,
11,
8,
18,
46,
26,
27,
8,
12,
13,
14,
9,
30,
15,
31,
32,
16,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
17,
44,
45,
17,
19,
20,
23,
47,
48,
21,
49,
22,
50,
22,
24,
25,
26,
51,
27,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 7,
bottom 9,
below 30,
parity clockwise,
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
},
conformers {
{
x {
{ 72583, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 8134, 10, -3 },
{ 90135, 10, -4 },
{ 89942, 10, -4 },
{ 81301, 10, -4 },
{ 72622, 10, -4 },
{ 63981, 10, -4 },
{ 5492, 10, -3 },
{ 98583, 10, -4 },
{ 94976, 10, -4 },
{ 84909, 10, -4 },
{ 5492, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 90019, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 90058, 10, -4 },
{ 81417, 10, -4 },
{ 98737, 10, -4 },
{ 81455, 10, -4 },
{ 98776, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 75944, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 50874, 10, -4 },
{ 58856, 10, -4 },
{ 95462, 10, -4 },
{ 10394, 10, -3 },
{ 101704, 10, -4 },
{ 100333, 10, -4 },
{ 98096, 10, -4 },
{ 89618, 10, -4 },
{ 79551, 10, -4 },
{ 81788, 10, -4 },
{ 90266, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 75982, 10, -4 },
{ 92117, 10, -4 },
{ 96129, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 76036, 10, -4 },
{ 104095, 10, -4 },
{ 76098, 10, -4 },
{ 104157, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ -29966, 10, -4 },
{ -19725, 10, -4 },
{ 275, 10, -4 },
{ -14933, 10, -4 },
{ -5, 10, -1 },
{ 29966, 10, -4 },
{ -20033, 10, -4 },
{ -15, 10, -1 },
{ -19966, 10, -4 },
{ -4517, 10, -4 },
{ -20072, 10, -4 },
{ -25067, 10, -4 },
{ -11392, 10, -4 },
{ -28674, 10, -4 },
{ 622, 10, -4 },
{ -14725, 10, -4 },
{ -4725, 10, -4 },
{ -33, 10, -4 },
{ -19725, 10, -4 },
{ 275, 10, -4 },
{ -14725, 10, -4 },
{ -4725, 10, -4 },
{ 9967, 10, -4 },
{ 15, 10, -1 },
{ 14933, 10, -4 },
{ 25, 10, -1 },
{ 24933, 10, -4 },
{ -29725, 10, -4 },
{ 10275, 10, -4 },
{ -11879, 10, -4 },
{ -5578, 10, -4 },
{ 132, 10, -3 },
{ -2477, 10, -3 },
{ -24862, 10, -4 },
{ -30424, 10, -4 },
{ -28187, 10, -4 },
{ -19709, 10, -4 },
{ -14513, 10, -4 },
{ -6035, 10, -4 },
{ -8272, 10, -4 },
{ -25553, 10, -4 },
{ -34032, 10, -4 },
{ -31795, 10, -4 },
{ 5412, 10, -4 },
{ 532, 10, -3 },
{ -1879, 10, -4 },
{ -5868, 10, -4 },
{ 102, 10, -3 },
{ -25925, 10, -4 },
{ 6475, 10, -4 },
{ 11921, 10, -4 },
{ 11812, 10, -4 },
{ 2812, 10, -3 },
{ 28012, 10, -4 },
{ -29725, 10, -4 },
{ -35925, 10, -4 },
{ -29725, 10, -4 },
{ 10275, 10, -4 },
{ 16475, 10, -4 },
{ 10275, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
16,
16,
17,
19,
20,
21,
23,
23,
24,
25
},
aid2 {
26,
27,
5,
17,
19,
20,
21,
22,
22,
24,
25,
26,
27
}
}
}
}
}
},
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 { 53, 10, 1 }
},
{
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 5
},
{
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 7
},
{
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 '00000371E07B30000000000000000000000000000000000000003C58
80000000000000B1C000001E00100000000E2CC19A063E8693C81400A802317754008288203122
2008D8A1BEEC980D6672C4B1BB94302A64C611CAE807B0D0B20FA0000100001040004000020000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3
-dimethyl-2-(4-pyridylmethylamino)butan-1-one"
},
{
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 "(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3
-dimethyl-2-(pyridin-4-ylmethylamino)-1-butanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquin
olin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3
-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3
-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3
-dimethyl-2-(4-pyridylmethylamino)butan-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)2
2(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,
14-15H2,1-5H3/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "COFVZFLCAOUMJT-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.23654186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H31N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C(C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)[C@@H](C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3"
},
{
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 { 637, 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 "397.23654186"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}