PC-Compounds ::= {
{
id {
id cid 10386674
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
29,
29,
29
},
aid2 {
9,
15,
15,
24,
21,
28,
20,
22,
29,
27,
28,
13,
14,
20,
16,
19,
20,
41,
42,
27,
47,
48,
28,
49,
50,
14,
15,
30,
16,
31,
17,
32,
33,
18,
21,
34,
19,
22,
23,
35,
36,
25,
26,
37,
38,
39,
40,
26,
43,
27,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 14,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 16,
bottom 13,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 21,
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
},
conformers {
{
x {
{ 55458, 10, -4 },
{ 57647, 10, -4 },
{ 82386, 10, -4 },
{ 37826, 10, -4 },
{ 94461, 10, -4 },
{ 96514, 10, -4 },
{ 74522, 10, -4 },
{ 39035, 10, -4 },
{ 62824, 10, -4 },
{ 23467, 10, -4 },
{ 110016, 10, -4 },
{ 91819, 10, -4 },
{ 48025, 10, -4 },
{ 39735, 10, -4 },
{ 60236, 10, -4 },
{ 42491, 10, -4 },
{ 72952, 10, -4 },
{ 80724, 10, -4 },
{ 7714, 10, -3 },
{ 33443, 10, -4 },
{ 73476, 10, -4 },
{ 90986, 10, -4 },
{ 8357, 10, -3 },
{ 64718, 10, -4 },
{ 97603, 10, -4 },
{ 9387, 10, -3 },
{ 100133, 10, -4 },
{ 82909, 10, -4 },
{ 104319, 10, -4 },
{ 51752, 10, -4 },
{ 32688, 10, -4 },
{ 42441, 10, -4 },
{ 36348, 10, -4 },
{ 78616, 10, -4 },
{ 67322, 10, -4 },
{ 71663, 10, -4 },
{ 81281, 10, -4 },
{ 60334, 10, -4 },
{ 69102, 10, -4 },
{ 69102, 10, -4 },
{ 2, 10, 0 },
{ 20749, 10, -4 },
{ 103723, 10, -4 },
{ 103279, 10, -4 },
{ 110431, 10, -4 },
{ 10536, 10, -3 },
{ 113899, 10, -4 },
{ 11226, 10, -3 },
{ 92144, 10, -4 },
{ 97019, 10, -4 }
},
y {
{ 25358, 10, -4 },
{ -3787, 10, -4 },
{ -166, 10, -2 },
{ -2445, 10, -3 },
{ -6945, 10, -4 },
{ 37318, 10, -4 },
{ -32033, 10, -4 },
{ -7172, 10, -4 },
{ 15532, 10, -4 },
{ -14765, 10, -4 },
{ 2647, 10, -3 },
{ -31126, 10, -4 },
{ -2784, 10, -4 },
{ 2808, 10, -4 },
{ 5873, 10, -4 },
{ 12421, 10, -4 },
{ -2074, 10, -4 },
{ 4219, 10, -4 },
{ 13555, 10, -4 },
{ -15462, 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 },
{ -10424, 10, -4 },
{ 7561, 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 },
{ -19905, 10, -4 },
{ -9192, 10, -4 },
{ 9482, 10, -4 },
{ -14736, 10, -4 },
{ -9664, 10, -4 },
{ -2512, 10, -4 },
{ 31303, 10, -4 },
{ 2069, 10, -3 },
{ -37318, 10, -4 },
{ -2775, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
18,
19,
22,
23,
25
},
aid2 {
30,
31,
2,
21,
19,
22,
23,
25,
26,
26
}
}
}
}
}
},
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 { 722, 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 8
},
{
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 3
},
{
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 6
},
{
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 '00000371E07BB8000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000D2CE1980633CE835004008802255258008208002522
002088010E6CC99E6632C4F59B9D312867C61BD8E987FED8F38EC0000142000A00008000028400
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 "[(8S,9R,10S,12S)-4,11-dicarbamoyl-6,9-dimethoxy-14-oxa-1,1
1-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl
carbamate"
},
{
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 "carbamic acid
[(8S,9R,10S,12S)-4,11-dicarbamoyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7
.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]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 "[(8S,9R,10S,12S)-4,11-dicarbam
oyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,1
2]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate"
},
{
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 "[(8S,9R,10S,12S)-4,11-dicarbamoyl-6,9-dimethoxy-14-oxa-1,1
1-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl
carbamate"
},
{
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 "[(8S,9R,10S,12S)-4,11-diaminocarbonyl-6,9-dimethoxy-14-oxa
-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl
carbamate"
},
{
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 "carbamic acid
[(8S,9R,10S,12S)-4,11-dicarbamoyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7
.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]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/C17H21N5O7/c1-26-11-4-7(14(18)23)3-9-12(11)8(6-28
-16(20)25)17(27-2)13-10(5-21(9)29-17)22(13)15(19)24/h3-4,8,10,13H,5-6H2,1-2H3,
(H2,18,23)(H2,19,24)(H2,20,25)/t8-,10+,13+,17-,22?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IHEBNJCBQUWNHC-BLLRIWPHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -15, 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 "407.14409803"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H21N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.4"
},
{
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(N4C(=O)N)CN2O3)OC)COC(=O)N)C(=O)N"
},
{
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](N4C(=O)N)CN2O3)O
C)COC(=O)N)C(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 172, 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 "407.14409803"
}
},
count {
heavy-atom 29,
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
}
}
}