PC-Compounds ::= {
{
id {
id cid 91681
},
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,
n,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
18,
18,
18,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
14,
45,
14,
17,
19,
6,
17,
31,
7,
8,
14,
8,
10,
24,
25,
26,
11,
12,
15,
27,
21,
28,
29,
13,
19,
30,
17,
20,
16,
32,
33,
18,
34,
35,
20,
22,
36,
19,
37,
38,
39,
40,
41,
42,
23,
43,
44,
46,
47,
48
},
order {
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,
double,
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 6,
above 5,
top 8,
bottom 7,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 8,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 11,
top 12,
bottom 15,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 19,
bottom 13,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 22,
bottom 20,
below 36,
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 {
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 7721, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3732, 10, -3 },
{ 4232, 10, -3 },
{ 64641, 10, -4 },
{ 2866, 10, -3 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 74103, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 79939, 10, -4 },
{ 74103, 10, -4 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 38925, 10, -4 },
{ 4707, 10, -3 },
{ 37571, 10, -4 },
{ 6554, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 6554, 10, -3 },
{ 41951, 10, -4 },
{ 51996, 10, -4 },
{ 59966, 10, -4 },
{ 79477, 10, -4 },
{ 71593, 10, -4 },
{ 4732, 10, -3 },
{ 84548, 10, -4 },
{ 84548, 10, -4 },
{ 41951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3654, 10, -3 },
{ 32554, 10, -4 },
{ 6135, 10, -3 },
{ 3246, 10, -3 },
{ 3866, 10, -3 },
{ 4486, 10, -3 }
},
y {
{ 3345, 10, -3 },
{ 1845, 10, -3 },
{ 845, 10, -3 },
{ -34102, 10, -4 },
{ 845, 10, -3 },
{ 1845, 10, -3 },
{ 1845, 10, -3 },
{ 2711, 10, -3 },
{ -1155, 10, -3 },
{ 1345, 10, -3 },
{ -2155, 10, -3 },
{ -655, 10, -3 },
{ -2655, 10, -3 },
{ 2345, 10, -3 },
{ -8503, 10, -4 },
{ -2155, 10, -3 },
{ 345, 10, -3 },
{ -1655, 10, -3 },
{ -24597, 10, -4 },
{ -1155, 10, -3 },
{ 1845, 10, -3 },
{ -2655, 10, -3 },
{ -3655, 10, -3 },
{ 12461, 10, -4 },
{ 31096, 10, -4 },
{ 31096, 10, -4 },
{ -3098, 10, -4 },
{ 8701, 10, -4 },
{ 8701, 10, -4 },
{ -30002, 10, -4 },
{ 535, 10, -3 },
{ -313, 10, -2 },
{ -313, 10, -2 },
{ -541, 10, -3 },
{ -2834, 10, -4 },
{ -2775, 10, -3 },
{ -20697, 10, -4 },
{ -12403, 10, -4 },
{ -845, 10, -3 },
{ 23819, 10, -4 },
{ 2155, 10, -3 },
{ 13081, 10, -4 },
{ -20724, 10, -4 },
{ -27627, 10, -4 },
{ 3655, 10, -3 },
{ -3655, 10, -3 },
{ -4275, 10, -3 },
{ -3655, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
6,
7,
9,
11,
16
},
aid2 {
5,
10,
27,
30,
22
}
}
}
}
}
},
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 { 582, 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 4
},
{
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 2
},
{
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 5
},
{
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 '00000371E07A38000000000000000000000018000001800000002000
00000000000040000000001E00100800000D8C818000020802C002008802A1D218008000002000
0000080180004802001200812004400004940098018398CBC0AE80000000000000000000000000
000000000008000000'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 "(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexah
ydroindene-4-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic 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 "(1S,2S)-1-[[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexa
hydroinden-4-yl]-oxomethyl]amino]-2-ethyl-1-cyclopropanecarboxylic 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 "(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-ca
rbonyl]amino]-2-ethylcyclopropane-1-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 "(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexah
ydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-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 "(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxidanylidene-2,3,3a,6,
7,7a-hexahydroinden-4-yl]carbonylamino]-2-ethyl-cyclopropane-1-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 "(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-keto-2,3,3a,6,7,7a-hexa
hydroindene-4-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic 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/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16
(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-
,11+,12+,13+,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FMGBNISRFNDECK-CZSBRECXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "319.17835828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H25NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "319.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CC2C(CCC2=O)C(=C1)C(=O)NC3(CC3CC)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 "CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)N[C@]3(C[C@@H]3CC)
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 { 835, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "319.17835828"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}