PC-Compounds ::= {
{
id {
id cid 442530
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
n,
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,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
15,
10,
16,
13,
40,
16,
21,
23,
46,
23,
18,
21,
39,
10,
11,
29,
30,
17,
31,
12,
15,
13,
16,
14,
19,
21,
19,
33,
34,
35,
20,
23,
32,
36,
22,
37,
38,
24,
25,
26,
41,
27,
42,
28,
43,
28,
44,
45
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 9,
bottom 17,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 20,
bottom 23,
below 32,
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,
45,
46
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 115942, 10, -4 },
{ 89282, 10, -4 },
{ 106766, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 106882, 10, -4 },
{ 115942, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106882, 10, -4 },
{ 124583, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 110818, 10, -4 },
{ 102836, 10, -4 },
{ 121318, 10, -4 },
{ 54641, 10, -4 },
{ 127704, 10, -4 },
{ 129941, 10, -4 },
{ 121463, 10, -4 },
{ 75252, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 63301, 10, -4 },
{ 83913, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 45981, 10, -4 }
},
y {
{ 256, 10, -2 },
{ 392, 10, -4 },
{ -144, 10, -2 },
{ -14746, 10, -4 },
{ -144, 10, -2 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ 6, 10, -2 },
{ 15947, 10, -4 },
{ 10808, 10, -4 },
{ 106, 10, -2 },
{ 6, 10, -2 },
{ -44, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ -4747, 10, -4 },
{ 15842, 10, -4 },
{ -44, 10, -2 },
{ 106, 10, -2 },
{ 6, 10, -2 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -194, 10, -2 },
{ -44, 10, -2 },
{ -144, 10, -2 },
{ 20737, 10, -4 },
{ 20644, 10, -4 },
{ 7719, 10, -4 },
{ 18, 10, -2 },
{ 10484, 10, -4 },
{ 18962, 10, -4 },
{ 21199, 10, -4 },
{ 137, 10, -2 },
{ 5349, 10, -4 },
{ 5349, 10, -4 },
{ 68, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 68, 10, -2 },
{ -256, 10, -2 },
{ -13, 10, -2 },
{ -175, 10, -2 },
{ -256, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
11,
12,
13,
14,
15,
18,
22,
22,
24,
25,
26,
27
},
aid2 {
17,
12,
15,
13,
14,
19,
19,
8,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 608, 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 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 '00000371E07A38000400000000000000000000000000000000003460
80000000000000914000001E02100800000C3EE19826320E82C00600880221D218008200002425
000888818C0EC80A273683B73B86714867F61198B98798FFFECEC0200320001900008040064000
320000000000000000'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 "(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochroman
e-7-carbonyl]amino]-3-phenyl-propanoic 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 "(2S)-2-[[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihyd
ro-1H-2-benzopyran-7-yl]-oxomethyl]amino]-3-phenylpropanoic 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 "(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-
oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic 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 "(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydr
oisochromene-7-carbonyl]amino]-3-phenylpropanoic 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 "(2S)-2-[[(3R)-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylid
ene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic 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 "(2S)-2-[[(3R)-5-chloro-8-hydroxy-1-keto-3-methyl-isochroma
n-7-carbonyl]amino]-3-phenyl-propionic 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/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(
27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,
22,24)(H,25,26)/t10-,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 "RWQKHEORZBHNRI-BMIGLBTASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 47, 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 "403.0822650"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18ClNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "403.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3
)C(=O)O)Cl"
},
{
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 { 113, 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 "403.0822650"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}