PC-Compounds ::= {
{
id {
id cid 127894
},
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
},
element {
o,
o,
n,
n,
n,
n,
n,
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,
3,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
19,
40,
19,
15,
16,
37,
6,
20,
7,
20,
7,
41,
9,
10,
14,
21,
12,
15,
22,
11,
23,
24,
13,
17,
25,
13,
26,
27,
28,
29,
16,
30,
31,
32,
33,
19,
34,
18,
35,
36,
20,
38,
39
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 14,
bottom 10,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 17,
bottom 13,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 19,
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
},
conformers {
{
x {
{ 105756, 10, -4 },
{ 114416, 10, -4 },
{ 97096, 10, -4 },
{ 34807, 10, -4 },
{ 26663, 10, -4 },
{ 25033, 10, -4 },
{ 2, 10, 0 },
{ 79775, 10, -4 },
{ 79775, 10, -4 },
{ 70836, 10, -4 },
{ 61775, 10, -4 },
{ 70836, 10, -4 },
{ 61775, 10, -4 },
{ 88435, 10, -4 },
{ 88435, 10, -4 },
{ 97096, 10, -4 },
{ 53134, 10, -4 },
{ 44455, 10, -4 },
{ 105756, 10, -4 },
{ 35814, 10, -4 },
{ 79841, 10, -4 },
{ 79841, 10, -4 },
{ 74882, 10, -4 },
{ 66899, 10, -4 },
{ 61811, 10, -4 },
{ 66899, 10, -4 },
{ 74882, 10, -4 },
{ 55666, 10, -4 },
{ 59684, 10, -4 },
{ 92421, 10, -4 },
{ 8445, 10, -3 },
{ 8445, 10, -3 },
{ 92421, 10, -4 },
{ 102465, 10, -4 },
{ 57138, 10, -4 },
{ 49167, 10, -4 },
{ 102465, 10, -4 },
{ 40451, 10, -4 },
{ 48422, 10, -4 },
{ 111125, 10, -4 },
{ 22533, 10, -4 }
},
y {
{ 11149, 10, -4 },
{ -3851, 10, -4 },
{ -13851, 10, -4 },
{ 11407, 10, -4 },
{ -2575, 10, -4 },
{ 13524, 10, -4 },
{ 4883, 10, -4 },
{ -3851, 10, -4 },
{ -13851, 10, -4 },
{ 1496, 10, -4 },
{ -3642, 10, -4 },
{ -19197, 10, -4 },
{ -14059, 10, -4 },
{ 1149, 10, -4 },
{ -18851, 10, -4 },
{ -3851, 10, -4 },
{ 1391, 10, -4 },
{ -3576, 10, -4 },
{ 1149, 10, -4 },
{ 1458, 10, -4 },
{ 4649, 10, -4 },
{ -2235, 10, -3 },
{ 6194, 10, -4 },
{ 6286, 10, -4 },
{ 2557, 10, -4 },
{ -23987, 10, -4 },
{ -23895, 10, -4 },
{ -12998, 10, -4 },
{ -19896, 10, -4 },
{ 5899, 10, -4 },
{ 5899, 10, -4 },
{ -236, 10, -2 },
{ -236, 10, -2 },
{ -6951, 10, -4 },
{ 6125, 10, -4 },
{ 6156, 10, -4 },
{ -16951, 10, -4 },
{ -831, 10, -3 },
{ -8341, 10, -4 },
{ 14249, 10, -4 },
{ 19197, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
4,
4,
5,
5,
6,
8,
9,
11,
16
},
aid2 {
6,
20,
7,
20,
7,
21,
22,
17,
19
}
}
}
}
}
},
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 { 354, 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 6
},
{
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 '00000371E073B0000000000000000000000000000001600000003C40
00000000000000B18000001E00180800000D28C18304011806C202002A0002B028000000020000
00142081B8000002001200802004400004100090000198C8F08E80000000000000008000040000
200000000000000000'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 "(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5
,6,7,8,8a-decahydroisoquinoline-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 "(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5
,6,7,8,8a-decahydroisoquinoline-3-carboxylic 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 "(3S,4aR,6R,8aR)-
6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decah
ydroisoquinoline-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 "(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5
,6,7,8,8a-decahydroisoquinoline-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 "(3S,4aR,6R,8aR)-6-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]-1,2,
3,4,4a,5,6,7,8,8a-decahydroisoquinoline-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 "(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5
,6,7,8,8a-decahydroisoquinoline-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/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11
)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZXFRFPSZAKNPQQ-YTWAJWBKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -8, 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 "279.16952493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H21N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "279.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2CNC(CC2CC1CCC3=NNN=N3)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CCC3=NNN=N3)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 104, 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 "279.16952493"
}
},
count {
heavy-atom 20,
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
}
}
}