PC-Compounds ::= {
{
id {
id cid 39468
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
19,
19,
20,
20,
21
},
aid2 {
16,
17,
10,
46,
18,
5,
8,
28,
13,
14,
15,
7,
9,
22,
23,
12,
16,
10,
24,
25,
11,
26,
27,
17,
29,
18,
30,
31,
18,
19,
32,
33,
34,
35,
36,
37,
38,
39,
40,
20,
41,
42,
21,
43,
21,
44,
45
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 8,
bottom 17,
below 29,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 72125, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 72241, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 45981, 10, -4 },
{ 81301, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 72241, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 68195, 10, -4 },
{ 76177, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 83392, 10, -4 },
{ 8741, 10, -3 },
{ 4269, 10, -3 },
{ 45981, 10, -4 },
{ 8741, 10, -3 },
{ 83392, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ 1657, 10, -4 },
{ -18343, 10, -4 },
{ 42003, 10, -4 },
{ -28343, 10, -4 },
{ -33343, 10, -4 },
{ 11311, 10, -4 },
{ 16657, 10, -4 },
{ -18343, 10, -4 },
{ 16449, 10, -4 },
{ -13343, 10, -4 },
{ 26865, 10, -4 },
{ 26657, 10, -4 },
{ -38343, 10, -4 },
{ -42003, 10, -4 },
{ -24683, 10, -4 },
{ 11657, 10, -4 },
{ -3343, 10, -4 },
{ 32004, 10, -4 },
{ 31657, 10, -4 },
{ 16657, 10, -4 },
{ 26657, 10, -4 },
{ 6613, 10, -4 },
{ 652, 10, -3 },
{ -12517, 10, -4 },
{ -1942, 10, -3 },
{ 10612, 10, -4 },
{ 1751, 10, -3 },
{ -31443, 10, -4 },
{ -19543, 10, -4 },
{ 25804, 10, -4 },
{ 32702, 10, -4 },
{ -32974, 10, -4 },
{ -41443, 10, -4 },
{ -43712, 10, -4 },
{ -45103, 10, -4 },
{ -47373, 10, -4 },
{ -38903, 10, -4 },
{ -21583, 10, -4 },
{ -19313, 10, -4 },
{ -27783, 10, -4 },
{ 2483, 10, -4 },
{ -4419, 10, -4 },
{ 37857, 10, -4 },
{ 13557, 10, -4 },
{ 29757, 10, -4 },
{ -24543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
12,
16,
19,
20
},
aid2 {
12,
16,
2,
19,
20,
21,
21
}
}
}
}
}
},
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 { 35, 10, 1 }
},
{
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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 6
},
{
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 '00000371E07A30000000000000000000000000000000000000003060
00000000000000C10000001E00100800000C9CE19806320682C006008802A05200000208002420
000888810E08C80F363284351A863920A6D0119BA9878AC8B08E80000100001800000000020000
300000000000000000'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 "5-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]tetralin-1-o
ne"
},
{
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 "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-
2H-naphthalen-1-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 "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy
]-3,4-dihydro-2H-naphthalen-1-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 "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-
2H-naphthalen-1-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 "5-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-3,4-dihydr
o-2H-naphthalen-1-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 "5-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]tetralin-1-o
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13
-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IXHBTMCLRNMKHZ-LBPRGKRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "291.18344366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H25NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "291.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O"
},
{
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 { 586, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "291.18344366"
}
},
count {
heavy-atom 21,
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
}
}
}