PC-Compounds ::= {
{
id {
id cid 32626792
},
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,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26
},
aid2 {
12,
13,
21,
6,
7,
28,
8,
21,
32,
9,
14,
27,
8,
12,
13,
17,
18,
11,
12,
15,
13,
16,
29,
30,
31,
19,
33,
20,
34,
22,
35,
23,
36,
20,
37,
38,
24,
25,
39,
25,
40,
26,
41,
42,
43,
44,
45,
46
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 14,
below 27,
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 {
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80901, 10, -4 },
{ 80901, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 40611, 10, -4 },
{ 80829, 10, -4 },
{ 80829, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 95319, 10, -4 },
{ 95319, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 14631, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 }
},
y {
{ -175, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -225, 10, -2 },
{ -7847, 10, -4 },
{ 12847, 10, -4 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -2708, 10, -4 },
{ 7708, 10, -4 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ -27869, 10, -4 },
{ -256, 10, -2 },
{ -17131, 10, -4 },
{ 94, 10, -2 },
{ -14046, 10, -4 },
{ 19046, 10, -4 },
{ -113, 10, -2 },
{ -356, 10, -2 },
{ -5829, 10, -4 },
{ 10829, 10, -4 },
{ -194, 10, -2 },
{ -437, 10, -2 },
{ 28577, 10, -4 },
{ 21674, 10, -4 },
{ -356, 10, -2 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
9,
9,
10,
10,
11,
15,
16,
17,
18,
19,
22,
23
},
aid2 {
4,
17,
18,
11,
15,
16,
19,
20,
22,
23,
20,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 604, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
80000000000000814000001E00100000000C2CC19804320082C000008802A55250008200002400
000888818804C80820328095318421086094008889C71989808E80000000001000000000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[1,4-dioxo-3-[[(1R)-1-phenylethyl]amino]-2-naphthyl]prop
anamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[1,4-dioxo-3-[[(1R)-1-phenylethyl]amino]-2-naphthalenyl]
propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[1,4-dioxo-3-[[(1R)-1-phenylethyl]amino]na
phthalen-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[1,4-dioxo-3-[[(1R)-1-phenylethyl]amino]naphthalen-2-yl]
propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[1,4-bis(oxidanylidene)-3-[[(1R)-1-phenylethyl]amino]nap
hthalen-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[1,4-diketo-3-[[(1R)-1-phenylethyl]amino]-2-naphthyl]pro
pionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H20N2O3/c1-3-17(24)23-19-18(22-13(2)14-9-5-4-6
-10-14)20(25)15-11-7-8-12-16(15)21(19)26/h4-13,22H,3H2,1-2H3,(H,23,24)/t13-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMRBKGLLUXSTNH-CYBMUJFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "348.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N[C@H](C)C3=CC=CC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 753, 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 "348.14739250"
}
},
count {
heavy-atom 26,
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
}
}
}