PC-Compounds ::= {
{
id {
id cid 60511319
},
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
},
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30
},
aid2 {
18,
19,
14,
17,
10,
11,
12,
7,
17,
42,
13,
14,
46,
8,
9,
31,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
14,
40,
41,
15,
16,
43,
18,
44,
45,
19,
20,
21,
47,
48,
22,
23,
49,
24,
26,
25,
50,
25,
51,
27,
28,
52,
29,
53,
30,
54,
55,
56,
57,
30,
58,
59
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 15,
bottom 16,
below 43,
parity any,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 98622, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 107282, 10, -4 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 81301, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 68656, 10, -4 },
{ 76626, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 95331, 10, -4 },
{ 5203, 10, -3 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 41291, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 93252, 10, -4 },
{ 121312, 10, -4 },
{ 101082, 10, -4 },
{ 107282, 10, -4 },
{ 113482, 10, -4 },
{ 107282, 10, -4 },
{ 121312, 10, -4 }
},
y {
{ -47327, 10, -4 },
{ -17327, 10, -4 },
{ 32673, 10, -4 },
{ 2673, 10, -4 },
{ 17673, 10, -4 },
{ -17327, 10, -4 },
{ 12673, 10, -4 },
{ 2673, 10, -4 },
{ 17673, 10, -4 },
{ -2327, 10, -4 },
{ 12673, 10, -4 },
{ -2327, 10, -4 },
{ -27327, 10, -4 },
{ -12327, 10, -4 },
{ -32327, 10, -4 },
{ -32327, 10, -4 },
{ 27673, 10, -4 },
{ -42327, 10, -4 },
{ -42327, 10, -4 },
{ -2698, 10, -3 },
{ 32673, 10, -4 },
{ -47673, 10, -4 },
{ -32118, 10, -4 },
{ 27673, 10, -4 },
{ -42535, 10, -4 },
{ 42673, 10, -4 },
{ 32673, 10, -4 },
{ 17673, 10, -4 },
{ 47673, 10, -4 },
{ 42673, 10, -4 },
{ 18873, 10, -4 },
{ -3153, 10, -4 },
{ 375, 10, -3 },
{ 22423, 10, -4 },
{ 22423, 10, -4 },
{ -7076, 10, -4 },
{ -7076, 10, -4 },
{ 18499, 10, -4 },
{ 11597, 10, -4 },
{ 3499, 10, -4 },
{ -3403, 10, -4 },
{ 14573, 10, -4 },
{ -24227, 10, -4 },
{ -33403, 10, -4 },
{ -26501, 10, -4 },
{ -14227, 10, -4 },
{ -48153, 10, -4 },
{ -4125, 10, -3 },
{ -2078, 10, -3 },
{ -53873, 10, -4 },
{ -28998, 10, -4 },
{ -45656, 10, -4 },
{ 45773, 10, -4 },
{ 29573, 10, -4 },
{ 17673, 10, -4 },
{ 11473, 10, -4 },
{ 17673, 10, -4 },
{ 53873, 10, -4 },
{ 45773, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
16,
16,
19,
20,
21,
21,
22,
23,
24,
26,
27,
29
},
aid2 {
6,
19,
20,
22,
23,
24,
26,
25,
25,
27,
29,
30,
30
}
}
}
}
}
},
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 { 59, 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 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 2
},
{
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 '00000371E07B30000000000000000000000000000000000000003C68
81000000000000914000001E00100000000C2CE19806320683C004008802215210008208002420
000888818E0CC80C663284F53B963928E6D61188A98798C8A08E80000000001800000000000000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1-[2-(chroman-4-ylamino)-2-oxo-ethyl]-4-piperidyl]-2-me
thyl-benzamide"
},
{
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-[1-[2-(3,4-dihydro-2H-1-benzopyran-4-ylamino)-2-oxoethyl
]-4-piperidinyl]-2-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2
-oxoethyl]piperidin-4-yl]-2-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]pipe
ridin-4-yl]-2-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxidanylidene
-ethyl]piperidin-4-yl]-2-methyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1-[2-(chroman-4-ylamino)-2-keto-ethyl]-4-piperidyl]-2-m
ethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H29N3O3/c1-17-6-2-3-7-19(17)24(29)25-18-10-13-
27(14-11-18)16-23(28)26-21-12-15-30-22-9-5-4-8-20(21)22/h2-9,18,21H,10-16H2,1H
3,(H,25,29)(H,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GUSDCBKQKQEJGL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "407.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=CC=C1C(=O)NC2CCN(CC2)CC(=O)NC3CCOC4=CC=CC=C34"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=CC=C1C(=O)NC2CCN(CC2)CC(=O)NC3CCOC4=CC=CC=C34"
},
{
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 { 707, 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 "407.22089180"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}