PC-Compounds ::= {
{
id {
id cid 5311203
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
17,
18,
18,
19,
19,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
13,
20,
23,
21,
24,
20,
8,
11,
13,
12,
14,
17,
16,
17,
9,
12,
26,
10,
27,
28,
11,
29,
30,
31,
32,
16,
15,
15,
19,
18,
20,
33,
21,
34,
22,
35,
22,
36,
25,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 26,
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
},
conformers {
{
x {
{ 61782, 10, -4 },
{ 55912, 10, -4 },
{ 29882, 10, -4 },
{ 67903, 10, -4 },
{ 63678, 10, -4 },
{ 43434, 10, -4 },
{ 41301, 10, -4 },
{ 61453, 10, -4 },
{ 7, 10, 0 },
{ 7748, 10, -3 },
{ 73581, 10, -4 },
{ 52443, 10, -4 },
{ 57443, 10, -4 },
{ 41208, 10, -4 },
{ 47443, 10, -4 },
{ 51083, 10, -4 },
{ 36582, 10, -4 },
{ 43788, 10, -4 },
{ 30886, 10, -4 },
{ 58299, 10, -4 },
{ 335, 10, -2 },
{ 27005, 10, -4 },
{ 63128, 10, -4 },
{ 2, 10, 0 },
{ 6074, 10, -3 },
{ 61083, 10, -4 },
{ 66291, 10, -4 },
{ 74551, 10, -4 },
{ 81051, 10, -4 },
{ 82896, 10, -4 },
{ 79508, 10, -4 },
{ 72395, 10, -4 },
{ 30437, 10, -4 },
{ 47709, 10, -4 },
{ 27076, 10, -4 },
{ 20871, 10, -4 },
{ 688, 10, -2 },
{ 66578, 10, -4 },
{ 20948, 10, -4 },
{ 13873, 10, -4 },
{ 19052, 10, -4 },
{ 54719, 10, -4 },
{ 5926, 10, -3 },
{ 66761, 10, -4 }
},
y {
{ 30402, 10, -4 },
{ -26995, 10, -4 },
{ 42101, 10, -4 },
{ -14497, 10, -4 },
{ 13574, 10, -4 },
{ 3825, 10, -4 },
{ -12128, 10, -4 },
{ 3825, 10, -4 },
{ -1252, 10, -4 },
{ 5295, 10, -4 },
{ 14439, 10, -4 },
{ -514, 10, -4 },
{ 21392, 10, -4 },
{ 13574, 10, -4 },
{ 21392, 10, -4 },
{ -10361, 10, -4 },
{ -3378, 10, -4 },
{ 31146, 10, -4 },
{ 14968, 10, -4 },
{ -17284, 10, -4 },
{ 32778, 10, -4 },
{ 24634, 10, -4 },
{ -33918, 10, -4 },
{ 43629, 10, -4 },
{ -43629, 10, -4 },
{ -4667, 10, -4 },
{ -622, 10, -3 },
{ -5462, 10, -4 },
{ 226, 10, -4 },
{ 8313, 10, -4 },
{ 16258, 10, -4 },
{ 20525, 10, -4 },
{ -2557, 10, -4 },
{ 35948, 10, -4 },
{ 10076, 10, -4 },
{ 25535, 10, -4 },
{ -36422, 10, -4 },
{ -28767, 10, -4 },
{ 49756, 10, -4 },
{ 44577, 10, -4 },
{ 37502, 10, -4 },
{ -42149, 10, -4 },
{ -4965, 10, -3 },
{ -4511, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
12,
14,
14,
15,
18,
19,
21
},
aid2 {
12,
17,
16,
17,
26,
16,
15,
19,
18,
21,
22,
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 { 542, 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 5
},
{
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 0
},
{
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 '00000371E07B3800000000000000000000000000000162C000003000
00000580000000B1C000001E00000000000C2CE19E0637DE970C1400A80325F37C0482882D3732
A009D801BE7CC88E6E7AC4FDBB9731A86EC613D8E9E7BEC8308E00400100000200000080020000
040000000000000000'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 "ethyl
(7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(
17),3,5,13,15-pentaene-5-carboxylate"
},
{
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 "(7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6
.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid ethyl 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 "ethyl
(7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.
07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate"
},
{
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 "ethyl
(7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(
17),3,5,13,15-pentaene-5-carboxylate"
},
{
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 "ethyl
(7S)-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]he
ptadeca-1(17),3,5,13,15-pentaene-5-carboxylate"
},
{
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 "(7S)-12-keto-15-methoxy-2,4,11-triazatetracyclo[11.4.0.02,
6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid ethyl 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/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(
22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YKYOQIXTECBVBB-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "341.13755610"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H19N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC"
},
{
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 { 737, 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 "341.13755610"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}