PC-Compounds ::= {
{
id {
id cid 11728600
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
26,
26,
26,
27,
27,
27
},
aid2 {
9,
13,
13,
21,
18,
25,
19,
26,
24,
27,
24,
25,
11,
12,
30,
14,
17,
25,
44,
45,
12,
13,
28,
14,
29,
15,
31,
32,
16,
18,
33,
17,
19,
20,
34,
35,
22,
23,
36,
37,
38,
39,
23,
40,
24,
41,
42,
43,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 14,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 18,
bottom 16,
below 33,
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
},
conformers {
{
x {
{ 40863, 10, -4 },
{ 43052, 10, -4 },
{ 67791, 10, -4 },
{ 79866, 10, -4 },
{ 95421, 10, -4 },
{ 81919, 10, -4 },
{ 59928, 10, -4 },
{ 2444, 10, -3 },
{ 48229, 10, -4 },
{ 77224, 10, -4 },
{ 3343, 10, -3 },
{ 2514, 10, -3 },
{ 45641, 10, -4 },
{ 27896, 10, -4 },
{ 58358, 10, -4 },
{ 66129, 10, -4 },
{ 62545, 10, -4 },
{ 58881, 10, -4 },
{ 76391, 10, -4 },
{ 68975, 10, -4 },
{ 50124, 10, -4 },
{ 83008, 10, -4 },
{ 79275, 10, -4 },
{ 85538, 10, -4 },
{ 68314, 10, -4 },
{ 89724, 10, -4 },
{ 101684, 10, -4 },
{ 36148, 10, -4 },
{ 2, 10, 0 },
{ 20973, 10, -4 },
{ 27846, 10, -4 },
{ 21753, 10, -4 },
{ 64022, 10, -4 },
{ 52727, 10, -4 },
{ 57068, 10, -4 },
{ 66686, 10, -4 },
{ 4574, 10, -3 },
{ 54508, 10, -4 },
{ 54508, 10, -4 },
{ 89128, 10, -4 },
{ 88684, 10, -4 },
{ 95836, 10, -4 },
{ 90765, 10, -4 },
{ 77549, 10, -4 },
{ 82424, 10, -4 },
{ 106518, 10, -4 },
{ 105568, 10, -4 },
{ 96851, 10, -4 }
},
y {
{ 25358, 10, -4 },
{ -3787, 10, -4 },
{ -166, 10, -2 },
{ -6945, 10, -4 },
{ 2647, 10, -3 },
{ 37318, 10, -4 },
{ -32033, 10, -4 },
{ -7172, 10, -4 },
{ 15532, 10, -4 },
{ -31126, 10, -4 },
{ -2784, 10, -4 },
{ 2808, 10, -4 },
{ 5873, 10, -4 },
{ 12421, 10, -4 },
{ -2074, 10, -4 },
{ 4219, 10, -4 },
{ 13555, 10, -4 },
{ -1206, 10, -3 },
{ 2431, 10, -4 },
{ 2175, 10, -3 },
{ -10858, 10, -4 },
{ 10476, 10, -4 },
{ 202, 10, -2 },
{ 27996, 10, -4 },
{ -26586, 10, -4 },
{ -8624, 10, -4 },
{ 34265, 10, -4 },
{ -8357, 10, -4 },
{ 6275, 10, -4 },
{ -12312, 10, -4 },
{ 1862, 10, -3 },
{ 13258, 10, -4 },
{ -4596, 10, -4 },
{ -11304, 10, -4 },
{ -17989, 10, -4 },
{ 27512, 10, -4 },
{ -15242, 10, -4 },
{ -15242, 10, -4 },
{ -6474, 10, -4 },
{ 9482, 10, -4 },
{ -14736, 10, -4 },
{ -9664, 10, -4 },
{ -2512, 10, -4 },
{ -37318, 10, -4 },
{ -2775, 10, -3 },
{ 30382, 10, -4 },
{ 39098, 10, -4 },
{ 38148, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
15,
16,
16,
17,
19,
20,
22
},
aid2 {
8,
8,
2,
18,
17,
19,
20,
22,
23,
23
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 619, 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 9
},
{
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 7
},
{
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 '00000371E07B38000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000D2CE1980632CE82D00400880224D258008208002522
002088810E6CC91E6632C4F59B9D312867D019D8E987FED8F38EC0000142000A00008000028400
140000000000000000'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 "methyl
(8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate"
},
{
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 "(8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxyli
c acid methyl ester"
},
{
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 "methyl
(8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimeth
oxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetrad
eca-2(7),3,5-triene-4-carboxylate"
},
{
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 "methyl
(8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate"
},
{
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 "methyl
(8R,9R,10S,12S)-8-(aminocarbonyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatet
racyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate"
},
{
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 "(8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxyli
c acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H21N3O7/c1-23-12-5-8(15(21)24-2)4-11-13(12)9(7
-26-16(18)22)17(25-3)14-10(19-14)6-20(11)27-17/h4-5,9-10,14,19H,6-7H2,1-3H3,(H
2,18,22)/t9-,10-,14-,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BZGCXOINBLNVLE-VVALLAICSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "379.13795002"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H21N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC)COC(=O)N)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1[C@@H]([C@@]3([C@@H]4[C@@H](N4)CN2O3)OC)COC
(=O)N)C(=O)OC"
},
{
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 { 132, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.13795002"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}