PC-Compounds ::= {
{
id {
id cid 7847104
},
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,
61
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
15,
15,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31
},
aid2 {
11,
18,
12,
18,
6,
12,
37,
16,
17,
7,
9,
32,
8,
33,
34,
10,
35,
36,
38,
39,
40,
21,
22,
12,
20,
41,
14,
15,
18,
16,
23,
17,
24,
19,
25,
28,
42,
43,
44,
45,
46,
26,
47,
27,
48,
49,
50,
51,
29,
52,
30,
53,
31,
57,
31,
58,
54,
55,
56,
30,
59,
60,
61
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 7,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 20,
bottom 12,
below 41,
parity counterclockwise,
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,
61
},
conformers {
{
x {
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 67272, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 58612, 10, -4 },
{ 78201, 10, -4 },
{ 86671, 10, -4 },
{ 84401, 10, -4 },
{ 6069, 10, -3 },
{ 70087, 10, -4 },
{ 66101, 10, -4 },
{ 4976, 10, -3 },
{ 41291, 10, -4 },
{ 4356, 10, -3 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 67081, 10, -4 },
{ 6935, 10, -3 },
{ 60881, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 57781, 10, -4 },
{ 63981, 10, -4 },
{ 70181, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 81301, 10, -4 }
},
y {
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, 0 },
{ 0, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ -29653, 10, -4 },
{ -50347, 10, -4 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -6, 10, 0 },
{ -34792, 10, -4 },
{ -45208, 10, -4 },
{ 6, 10, 0 },
{ 181, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 131, 10, -2 },
{ 4631, 10, -4 },
{ 69, 10, -2 },
{ 15369, 10, -4 },
{ -81, 10, -2 },
{ -51077, 10, -4 },
{ -44174, 10, -4 },
{ 5369, 10, -4 },
{ 31, 10, -2 },
{ -5369, 10, -4 },
{ 419, 10, -2 },
{ 419, 10, -2 },
{ -35369, 10, -4 },
{ -269, 10, -2 },
{ -24631, 10, -4 },
{ -23454, 10, -4 },
{ -56546, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ -31671, 10, -4 },
{ -48329, 10, -4 },
{ 662, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
10,
10,
11,
13,
13,
14,
15,
15,
17,
21,
22,
24,
25,
26,
27,
29
},
aid2 {
16,
17,
4,
21,
22,
1,
14,
15,
16,
17,
24,
25,
26,
27,
29,
30,
31,
31,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 589, 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 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 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 9
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C3CE19E0632C8F2C81400A80325F25C028280202502
200898A1786CD80A26F2C0B59D87310864D601D8E907BCC8E08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S)-1-methyl-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]-2-
oxo-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate"
},
{
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 "2-ethyl-3-methyl-4-quinolinecarboxylic acid
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] ester"
},
{
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-oxo-1-[[(2S)-4-phenylbutan-2-yl]amin
o]propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate"
},
{
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-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl]
2-ethyl-3-methylquinoline-4-carboxylate"
},
{
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-oxidanylidene-1-[[(2S)-4-phenylbutan-2-yl]amino]pr
opan-2-yl] 2-ethyl-3-methyl-quinoline-4-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-ethyl-3-methyl-cinchoninic acid
[(1S)-2-keto-1-methyl-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H30N2O3/c1-5-22-18(3)24(21-13-9-10-14-23(21)28
-22)26(30)31-19(4)25(29)27-17(2)15-16-20-11-7-6-8-12-20/h6-14,17,19H,5,15-16H2
,1-4H3,(H,27,29)/t17-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DJHVAPBLLAXZFQ-HKUYNNGSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 57, 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 "418.22564282"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OC(C)C(=O)NC(C)CCC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=NC2=CC=CC=C2C(=C1C)C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCC3
=CC=CC=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 { 683, 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 "418.22564282"
}
},
count {
heavy-atom 31,
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
}
}
}