PC-Compounds ::= {
{
id {
id cid 70452405
},
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,
49
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
19,
19,
20,
20,
20,
21,
21,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
31
},
aid2 {
21,
22,
10,
44,
18,
22,
29,
48,
30,
49,
30,
12,
13,
18,
16,
24,
11,
20,
22,
15,
17,
16,
17,
14,
32,
33,
16,
19,
18,
21,
34,
23,
25,
26,
35,
36,
37,
38,
24,
27,
28,
30,
39,
40,
41,
42,
43,
29,
45,
31,
46,
31,
47
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 20,
bottom 11,
below 22,
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,
49
},
conformers {
{
x {
{ 71852, 10, -4 },
{ 90791, 10, -4 },
{ 45711, 10, -4 },
{ 89552, 10, -4 },
{ 50309, 10, -4 },
{ 22592, 10, -4 },
{ 38326, 10, -4 },
{ 54372, 10, -4 },
{ 67147, 10, -4 },
{ 80792, 10, -4 },
{ 71692, 10, -4 },
{ 63032, 10, -4 },
{ 47001, 10, -4 },
{ 51052, 10, -4 },
{ 63032, 10, -4 },
{ 6094, 10, -3 },
{ 71692, 10, -4 },
{ 54372, 10, -4 },
{ 46687, 10, -4 },
{ 85692, 10, -4 },
{ 62871, 10, -4 },
{ 80872, 10, -4 },
{ 52702, 10, -4 },
{ 63, 10, -1 },
{ 3673, 10, -3 },
{ 80592, 10, -4 },
{ 48155, 10, -4 },
{ 69466, 10, -4 },
{ 5442, 10, -3 },
{ 32549, 10, -4 },
{ 65147, 10, -4 },
{ 43347, 10, -4 },
{ 41636, 10, -4 },
{ 77061, 10, -4 },
{ 90395, 10, -4 },
{ 90487, 10, -4 },
{ 60691, 10, -4 },
{ 5678, 10, -3 },
{ 37239, 10, -4 },
{ 30733, 10, -4 },
{ 75259, 10, -4 },
{ 7743, 10, -3 },
{ 85925, 10, -4 },
{ 93829, 10, -4 },
{ 41981, 10, -4 },
{ 75625, 10, -4 },
{ 68806, 10, -4 },
{ 5393, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 48485, 10, -4 },
{ 32745, 10, -4 },
{ 32792, 10, -4 },
{ 48243, 10, -4 },
{ -43452, 10, -4 },
{ -18274, 10, -4 },
{ -25515, 10, -4 },
{ 17792, 10, -4 },
{ -5214, 10, -4 },
{ 32861, 10, -4 },
{ 27792, 10, -4 },
{ 12792, 10, -4 },
{ 11121, 10, -4 },
{ 2043, 10, -4 },
{ 32792, 10, -4 },
{ 3074, 10, -4 },
{ 17792, 10, -4 },
{ 27792, 10, -4 },
{ -7346, 10, -4 },
{ 24143, 10, -4 },
{ 43207, 10, -4 },
{ 43277, 10, -4 },
{ -15775, 10, -4 },
{ -14702, 10, -4 },
{ -8268, 10, -4 },
{ 15541, 10, -4 },
{ -25556, 10, -4 },
{ -23334, 10, -4 },
{ -34336, 10, -4 },
{ -17352, 10, -4 },
{ -33217, 10, -4 },
{ 1613, 10, -3 },
{ 8014, 10, -4 },
{ 14692, 10, -4 },
{ 20103, 10, -4 },
{ 28073, 10, -4 },
{ 49011, 10, -4 },
{ 42052, 10, -4 },
{ -2089, 10, -4 },
{ -6693, 10, -4 },
{ 18703, 10, -4 },
{ 10208, 10, -4 },
{ 12379, 10, -4 },
{ 2734, 10, -3 },
{ -26127, 10, -4 },
{ -2262, 10, -3 },
{ -38222, 10, -4 },
{ -48485, 10, -4 },
{ -23906, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
11,
12,
14,
14,
15,
19,
23,
23,
24,
27,
28,
29
},
aid2 {
12,
18,
16,
24,
2,
15,
17,
17,
16,
19,
18,
23,
24,
27,
28,
29,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 912, 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 3
},
{
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 3
},
{
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 '00000371E07B38000000000000000000000000000001600000003C40
81000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80966F6C2F59396700866E611CBF907B8D9F39E80400100000200000080020000
040000000000000000'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 "2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-d
iazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-he
ptaen-10-yl]acetic acid"
},
{
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 "2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-d
iazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-h
eptaen-10-yl]acetic acid"
},
{
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 "2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa
-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]acetic acid"
},
{
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 "2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-d
iazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-he
ptaen-10-yl]acetic acid"
},
{
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 "2-[(19S)-19-ethyl-7,19-bis(oxidanyl)-14,18-bis(oxidanylide
ne)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9)
,5,7,10,15(20)-heptaen-10-yl]ethanoic acid"
},
{
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 "2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-diketo-17-oxa-3,13-
diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-
heptaen-10-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H18N2O7/c1-2-22(30)15-7-17-19-13(8-24(17)20(28
)14(15)9-31-21(22)29)11(6-18(26)27)12-5-10(25)3-4-16(12)23-19/h3-5,7,25,30H,2,
6,8-9H2,1H3,(H,26,27)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GQPZZEFWEBOQHD-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "422.11140092"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H18N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)CC
(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C
2)CC(=O)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 "2021.05.07"
},
value fval { 137, 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 "422.11140092"
}
},
count {
heavy-atom 31,
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
}
}
}