PC-Compounds ::= {
{
id {
id cid 123696
},
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
},
element {
o,
n,
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
13,
20,
3,
10,
11,
4,
5,
21,
7,
9,
22,
6,
23,
24,
8,
25,
26,
8,
12,
13,
27,
28,
29,
14,
30,
31,
15,
32,
33,
16,
34,
17,
18,
35,
36,
19,
37,
38,
17,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 5,
bottom 4,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 9,
below 22,
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
},
conformers {
{
x {
{ 80785, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80901, 10, -4 },
{ 80901, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 89387, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 80829, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 95319, 10, -4 },
{ 95319, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 92549, 10, -4 },
{ 9472, 10, -3 },
{ 86225, 10, -4 }
},
y {
{ 25123, 10, -4 },
{ -5223, 10, -4 },
{ -223, 10, -4 },
{ -5223, 10, -4 },
{ 9777, 10, -4 },
{ 14777, 10, -4 },
{ -223, 10, -4 },
{ 9777, 10, -4 },
{ -15223, 10, -4 },
{ -223, 10, -4 },
{ -15223, 10, -4 },
{ -5569, 10, -4 },
{ 15124, 10, -4 },
{ -5223, 10, -4 },
{ -20223, 10, -4 },
{ -431, 10, -4 },
{ 9985, 10, -4 },
{ -223, 10, -4 },
{ -30223, 10, -4 },
{ 30223, 10, -4 },
{ -6423, 10, -4 },
{ -8323, 10, -4 },
{ 15603, 10, -4 },
{ 8701, 10, -4 },
{ 19527, 10, -4 },
{ 19527, 10, -4 },
{ -15223, 10, -4 },
{ -21423, 10, -4 },
{ -15223, 10, -4 },
{ 4527, 10, -4 },
{ 4527, 10, -4 },
{ -21049, 10, -4 },
{ -14146, 10, -4 },
{ -11769, 10, -4 },
{ -9972, 10, -4 },
{ -9972, 10, -4 },
{ -14397, 10, -4 },
{ -213, 10, -2 },
{ -3552, 10, -4 },
{ 13106, 10, -4 },
{ 5146, 10, -4 },
{ 2877, 10, -4 },
{ -5592, 10, -4 },
{ -30223, 10, -4 },
{ -36423, 10, -4 },
{ -30223, 10, -4 },
{ 2489, 10, -3 },
{ 33385, 10, -4 },
{ 35556, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
7,
7,
8,
12,
13,
16
},
aid2 {
2,
9,
8,
12,
13,
16,
17,
17
}
}
}
}
}
},
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 { 275, 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 2
},
{
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 0
},
{
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 6
},
{
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 '00000371E07A20000000000000000000000000000000000000003060
00000000000000C10000001E00000000000D2CC198063206830004008002204200000208002020
000888000E08880C262284B11B84302024C01188A80790D0F30E80000100001800001000068000
340000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-tetralin-2-amine"
},
{
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 "(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydro
naphthalen-2-amine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-5-methoxy-1-methyl-N,N
-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydro
naphthalen-2-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydro
naphthalen-2-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2S)-5-methoxy-1-methyl-tetralin-2-yl]-dipropyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3
)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BTOJYCTUJJHANF-PBHICJAKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 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 "275.224914549"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H29NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(CCC)C1CCC2=C(C1C)C=CC=C2OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(CCC)[C@H]1CCC2=C([C@H]1C)C=CC=C2OC"
},
{
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 { 125, 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 "275.224914549"
}
},
count {
heavy-atom 20,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}