PC-Compounds ::= {
{
id {
id cid 13851765
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22
},
aid2 {
8,
12,
12,
32,
17,
23,
18,
35,
22,
23,
10,
11,
26,
13,
16,
23,
37,
38,
11,
12,
24,
13,
25,
14,
27,
28,
15,
17,
29,
16,
18,
19,
30,
31,
20,
21,
33,
21,
34,
22,
36
},
order {
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
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 13,
bottom 10,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 10,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 17,
bottom 15,
below 29,
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
},
conformers {
{
x {
{ 40863, 10, -4 },
{ 43052, 10, -4 },
{ 67791, 10, -4 },
{ 79866, 10, -4 },
{ 95421, 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 },
{ 83008, 10, -4 },
{ 79275, 10, -4 },
{ 85538, 10, -4 },
{ 68314, 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 },
{ 47436, 10, -4 },
{ 66686, 10, -4 },
{ 89128, 10, -4 },
{ 85978, 10, -4 },
{ 83294, 10, -4 },
{ 77549, 10, -4 },
{ 82424, 10, -4 }
},
y {
{ 27129, 10, -4 },
{ -2016, 10, -4 },
{ -14829, 10, -4 },
{ -5174, 10, -4 },
{ 28241, 10, -4 },
{ -30262, 10, -4 },
{ -5401, 10, -4 },
{ 17303, 10, -4 },
{ -29355, 10, -4 },
{ -1013, 10, -4 },
{ 4579, 10, -4 },
{ 7644, 10, -4 },
{ 14192, 10, -4 },
{ -303, 10, -4 },
{ 5991, 10, -4 },
{ 15326, 10, -4 },
{ -10289, 10, -4 },
{ 4203, 10, -4 },
{ 23521, 10, -4 },
{ 12247, 10, -4 },
{ 21971, 10, -4 },
{ 29767, 10, -4 },
{ -24815, 10, -4 },
{ -6585, 10, -4 },
{ 8046, 10, -4 },
{ -10541, 10, -4 },
{ 20391, 10, -4 },
{ 1503, 10, -3 },
{ -2824, 10, -4 },
{ -9533, 10, -4 },
{ -16218, 10, -4 },
{ -64, 10, -2 },
{ 29284, 10, -4 },
{ 11253, 10, -4 },
{ -6215, 10, -4 },
{ 35547, 10, -4 },
{ -35547, 10, -4 },
{ -25978, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
14,
15,
15,
16,
18,
19,
20
},
aid2 {
7,
7,
2,
17,
16,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 533, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371C07338000000000000000000000016000000000000003C58
80000580160000B10000001E00140800000D2CE1980630CE82D0060088022C52D8008200002522
002088810E6CC90A6632C2D5939C710867D019D8D987FED8F38EC0000142000A00008000028400
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 "[(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetr
acyclo[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
[(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.0
10,12]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 "[(8R,10S,12S)-4-formyl-6,9-dihydroxy-
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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetr
acyclo[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 "[(8R,10S,12S)-4-methanoyl-6,9-bis(oxidanyl)-14-oxa-1,11-di
azatetracyclo[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
[(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.0
10,12]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/C14H15N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11
)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,4,7-8,12,16,19,21H,3,5H2,(H2,15,20)/t7-,
8-,12-,14?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XVPSPMLUMQEEIU-JPJPOWIGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 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 "321.09608521"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H15N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "321.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(N2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H]2[C@H](N2)C3([C@H](C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N
)O"
},
{
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 { 144, 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 "321.09608521"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}