PC-Compounds ::= {
{
id {
id cid 5746
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
23,
23,
23
},
aid2 {
11,
20,
17,
24,
18,
19,
24,
10,
12,
27,
11,
13,
15,
22,
39,
40,
24,
41,
42,
11,
12,
25,
14,
13,
26,
28,
29,
16,
17,
30,
16,
18,
19,
31,
32,
21,
22,
33,
34,
35,
22,
23,
36,
37,
38
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 12,
bottom 11,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 7,
bottom 10,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 13,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 17,
below 30,
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
},
conformers {
{
x {
{ 7106, 10, -3 },
{ 61654, 10, -4 },
{ 33768, 10, -4 },
{ 46338, 10, -4 },
{ 77465, 10, -4 },
{ 77756, 10, -4 },
{ 54879, 10, -4 },
{ 26327, 10, -4 },
{ 63434, 10, -4 },
{ 7106, 10, -3 },
{ 6297, 10, -3 },
{ 6797, 10, -3 },
{ 5797, 10, -3 },
{ 59873, 10, -4 },
{ 46852, 10, -4 },
{ 49932, 10, -4 },
{ 65737, 10, -4 },
{ 36756, 10, -4 },
{ 4313, 10, -3 },
{ 80195, 10, -4 },
{ 29775, 10, -4 },
{ 32984, 10, -4 },
{ 2, 10, 0 },
{ 67518, 10, -4 },
{ 75208, 10, -4 },
{ 68617, 10, -4 },
{ 83652, 10, -4 },
{ 58618, 10, -4 },
{ 51905, 10, -4 },
{ 65999, 10, -4 },
{ 70871, 10, -4 },
{ 70052, 10, -4 },
{ 82717, 10, -4 },
{ 85859, 10, -4 },
{ 77673, 10, -4 },
{ 21307, 10, -4 },
{ 13939, 10, -4 },
{ 18693, 10, -4 },
{ 20257, 10, -4 },
{ 28271, 10, -4 },
{ 6707, 10, -3 },
{ 57267, 10, -4 }
},
y {
{ 10891, 10, -4 },
{ -9906, 10, -4 },
{ 28626, 10, -4 },
{ -9947, 10, -4 },
{ -16978, 10, -4 },
{ 3008, 10, -3 },
{ 22647, 10, -4 },
{ -5873, 10, -4 },
{ -27135, 10, -4 },
{ 22647, 10, -4 },
{ 16769, 10, -4 },
{ 32157, 10, -4 },
{ 32157, 10, -4 },
{ 7322, 10, -4 },
{ 16783, 10, -4 },
{ 7331, 10, -4 },
{ -778, 10, -4 },
{ 19083, 10, -4 },
{ -476, 10, -4 },
{ 14958, 10, -4 },
{ 11435, 10, -4 },
{ 159, 10, -3 },
{ 13544, 10, -4 },
{ -18007, 10, -4 },
{ 18039, 10, -4 },
{ 38323, 10, -4 },
{ 31996, 10, -4 },
{ 38323, 10, -4 },
{ 33446, 10, -4 },
{ 8279, 10, -4 },
{ -4254, 10, -4 },
{ 3675, 10, -4 },
{ 9294, 10, -4 },
{ 1748, 10, -3 },
{ 20622, 10, -4 },
{ 19604, 10, -4 },
{ 14851, 10, -4 },
{ 7483, 10, -4 },
{ -4612, 10, -4 },
{ -1176, 10, -3 },
{ -32157, 10, -4 },
{ -27772, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
10,
11,
12,
14
},
aid2 {
6,
1,
6,
17
}
}
}
}
}
},
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 { 757, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371E073B8000000000000000000000016000001620000002C40
00000000100040000000001E00100000000D2CE18006020803C004008802845058000000002000
0000088188004902401200C0201D000007D000980143BED9819E00000000000000000000000000
000000000000000000'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 "[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,
5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-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 "2021.10.14"
},
value sval "carbamic acid
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7
.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(4S,6S,7R,8S)-11-amino-7-meth
oxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6<
/SUP>]trideca-1(9),11-dien-8-yl]methyl carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,
5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(4S,6S,7R,8S)-11-azanyl-7-methoxy-12-methyl-10,13-bis(oxi
danylidene)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]meth
yl carbamate"
},
{
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 "carbamic acid
[(4S,6S,7R,8S)-11-amino-10,13-diketo-7-methoxy-12-methyl-2,5-diazatetracyclo[
7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(2
3-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,
7+,13+,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NWIBSHFKIJFRCO-WUDYKRTCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "334.12771969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H18N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)
N)OC)N4)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 { 147, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.12771969"
}
},
count {
heavy-atom 24,
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
}
}
}