PC-Compounds ::= {
{
id {
id cid 11993740
},
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
},
element {
o,
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
27,
27,
27
},
aid2 {
18,
27,
25,
26,
52,
26,
8,
16,
19,
14,
15,
17,
12,
47,
48,
9,
10,
28,
10,
29,
30,
31,
32,
13,
14,
21,
33,
13,
15,
34,
35,
36,
37,
38,
39,
40,
18,
20,
18,
22,
23,
41,
24,
25,
42,
43,
44,
24,
45,
25,
26,
46,
49,
50,
51
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 13,
top 14,
bottom 21,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 13,
bottom 15,
below 34,
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,
50,
51,
52
},
conformers {
{
x {
{ 69174, 10, -4 },
{ 86658, 10, -4 },
{ 112639, 10, -4 },
{ 103979, 10, -4 },
{ 86658, 10, -4 },
{ 51357, 10, -4 },
{ 25357, 10, -4 },
{ 86658, 10, -4 },
{ 81658, 10, -4 },
{ 91658, 10, -4 },
{ 42755, 10, -4 },
{ 34037, 10, -4 },
{ 34075, 10, -4 },
{ 51396, 10, -4 },
{ 42678, 10, -4 },
{ 77998, 10, -4 },
{ 59998, 10, -4 },
{ 69059, 10, -4 },
{ 95319, 10, -4 },
{ 77998, 10, -4 },
{ 42793, 10, -4 },
{ 59998, 10, -4 },
{ 95319, 10, -4 },
{ 69059, 10, -4 },
{ 86658, 10, -4 },
{ 103979, 10, -4 },
{ 60573, 10, -4 },
{ 92647, 10, -4 },
{ 75832, 10, -4 },
{ 80582, 10, -4 },
{ 92735, 10, -4 },
{ 97485, 10, -4 },
{ 37398, 10, -4 },
{ 2868, 10, -3 },
{ 27966, 10, -4 },
{ 31977, 10, -4 },
{ 53539, 10, -4 },
{ 57497, 10, -4 },
{ 46645, 10, -4 },
{ 38674, 10, -4 },
{ 100688, 10, -4 },
{ 36593, 10, -4 },
{ 42817, 10, -4 },
{ 48993, 10, -4 },
{ 54641, 10, -4 },
{ 6913, 10, -3 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 57411, 10, -4 },
{ 55239, 10, -4 },
{ 63734, 10, -4 },
{ 118009, 10, -4 }
},
y {
{ -12709, 10, -4 },
{ 27637, 10, -4 },
{ 12637, 10, -4 },
{ 27637, 10, -4 },
{ -2363, 10, -4 },
{ -2604, 10, -4 },
{ 2296, 10, -4 },
{ -12363, 10, -4 },
{ -21023, 10, -4 },
{ -21023, 10, -4 },
{ -17637, 10, -4 },
{ -2671, 10, -4 },
{ -12671, 10, -4 },
{ -12604, 10, -4 },
{ 2362, 10, -4 },
{ 2637, 10, -4 },
{ 2429, 10, -4 },
{ -2709, 10, -4 },
{ 2637, 10, -4 },
{ 12637, 10, -4 },
{ -27637, 10, -4 },
{ 12846, 10, -4 },
{ 12637, 10, -4 },
{ 17984, 10, -4 },
{ 17637, 10, -4 },
{ 17637, 10, -4 },
{ -17808, 10, -4 },
{ -10758, 10, -4 },
{ -18902, 10, -4 },
{ -27129, 10, -4 },
{ -27129, 10, -4 },
{ -18902, 10, -4 },
{ -20758, 10, -4 },
{ -5792, 10, -4 },
{ -11618, 10, -4 },
{ -18505, 10, -4 },
{ -18422, 10, -4 },
{ -11504, 10, -4 },
{ 7127, 10, -4 },
{ 7097, 10, -4 },
{ -463, 10, -4 },
{ -27661, 10, -4 },
{ -33837, 10, -4 },
{ -27613, 10, -4 },
{ 15966, 10, -4 },
{ 24184, 10, -4 },
{ -825, 10, -4 },
{ 8496, 10, -4 },
{ -12475, 10, -4 },
{ -2097, 10, -3 },
{ -23142, 10, -4 },
{ 15737, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
11,
12,
16,
16,
17,
17,
19,
20,
20,
22,
23
},
aid2 {
16,
19,
21,
7,
18,
20,
18,
22,
23,
24,
25,
24,
25
}
}
}
}
}
},
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 { 647, 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 "2021.10.14"
},
value ival 7
},
{
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 4
},
{
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 '00000371E07B38000000000000000000000018000000000000003C40
80000000000000810000001E00100800000D2CC1980632CE834006008802A4D648008208002522
000888810D6CC80E663ECCF4DB9571A864F011D8F9C79AD9B39E08000100040210001000020008
042000000000000000'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 "7-[(3S,5S)-3-amino-5-methyl-1-piperidyl]-1-cyclopropyl-8-m
ethoxy-4-oxo-quinoline-3-carboxylic acid"
},
{
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 "7-[(3S,5S)-3-amino-5-methyl-1-piperidinyl]-1-cyclopropyl-8
-methoxy-4-oxo-3-quinolinecarboxylic acid"
},
{
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 "7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1
-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid"
},
{
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 "7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8
-methoxy-4-oxoquinoline-3-carboxylic acid"
},
{
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 "7-[(3S,5S)-3-azanyl-5-methyl-piperidin-1-yl]-1-cyclopropyl
-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid"
},
{
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 "7-[(3S,5S)-3-amino-5-methyl-piperidino]-1-cyclopropyl-4-ke
to-8-methoxy-quinoline-3-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(1
9(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,
(H,25,26)/t11-,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AVPQPGFLVZTJOR-RYUDHWBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 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 "371.18450629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H25N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "371.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C[C@@H](CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)
O)OC)N"
},
{
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 { 961, 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 "371.18450629"
}
},
count {
heavy-atom 27,
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
}
}
}