PC-Compounds ::= {
{
id {
id cid 67130674
},
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
15,
38,
15,
18,
26,
44,
11,
12,
31,
9,
18,
33,
8,
9,
27,
28,
10,
12,
15,
29,
11,
13,
14,
30,
16,
32,
17,
34,
17,
35,
36,
19,
20,
37,
21,
39,
22,
23,
24,
40,
25,
41,
26,
42,
26,
43
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 7,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
planar {
left 19,
ltop 18,
lbottom 37,
right 20,
rtop 39,
rbottom 21,
parity opposite,
type planar
}
},
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 {
{ 76138, 10, -4 },
{ 63246, 10, -4 },
{ 79244, 10, -4 },
{ 97884, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 66353, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 75673, 10, -4 },
{ 85458, 10, -4 },
{ 88564, 10, -4 },
{ 81886, 10, -4 },
{ 98349, 10, -4 },
{ 84993, 10, -4 },
{ 101456, 10, -4 },
{ 94778, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 55534, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 5864, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 71532, 10, -4 },
{ 80279, 10, -4 },
{ 89598, 10, -4 },
{ 75819, 10, -4 },
{ 10249, 10, -3 },
{ 80852, 10, -4 },
{ 107523, 10, -4 },
{ 103951, 10, -4 }
},
y {
{ -1982, 10, -3 },
{ -31388, 10, -4 },
{ -10315, 10, -4 },
{ 46716, 10, -4 },
{ -42101, 10, -4 },
{ -4934, 10, -4 },
{ -16502, 10, -4 },
{ -26007, 10, -4 },
{ -14439, 10, -4 },
{ -29054, 10, -4 },
{ -39054, 10, -4 },
{ -34054, 10, -4 },
{ -24054, 10, -4 },
{ -44054, 10, -4 },
{ -21882, 10, -4 },
{ -29054, 10, -4 },
{ -39054, 10, -4 },
{ -2872, 10, -4 },
{ 6633, 10, -4 },
{ 8695, 10, -4 },
{ 182, 10, -2 },
{ 25644, 10, -4 },
{ 20263, 10, -4 },
{ 35149, 10, -4 },
{ 29768, 10, -4 },
{ 37211, 10, -4 },
{ -10305, 10, -4 },
{ -15628, 10, -4 },
{ -9825, 10, -4 },
{ -34054, 10, -4 },
{ -47995, 10, -4 },
{ -17854, 10, -4 },
{ -32, 10, -3 },
{ -50254, 10, -4 },
{ -25954, 10, -4 },
{ -42154, 10, -4 },
{ 11248, 10, -4 },
{ -24435, 10, -4 },
{ 4081, 10, -4 },
{ 24365, 10, -4 },
{ 15648, 10, -4 },
{ 39763, 10, -4 },
{ 31046, 10, -4 },
{ 47995, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
10,
10,
11,
13,
14,
16,
21,
21,
22,
23,
24,
25
},
aid2 {
11,
12,
10,
12,
6,
11,
13,
14,
16,
17,
17,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 528, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 6
},
{
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 '00000371E07B38000000000000000000000000000001600000003060
0000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C008280203122
2008D9A1BE6CD80A26F2C291B384700864D611D8D98798D9F28EA0000000000200004000000000
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 "(2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(1H-
indol-3-yl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]amino]-3
-(1H-indol-3-yl)propanoic 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 "(2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl
]amino]-3-(1H-indol-3-yl)propanoic 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 "(2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(1H-
indol-3-yl)propanoic 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 "(2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(1H-
indol-3-yl)propanoic 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 "(2S)-2-[[(E)-3-(4-hydroxyphenyl)acryloyl]amino]-3-(1H-indo
l-3-yl)propionic 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/C20H18N2O4/c23-15-8-5-13(6-9-15)7-10-19(24)22-18(
20(25)26)11-14-12-21-17-4-2-1-3-16(14)17/h1-10,12,18,21,23H,11H2,(H,22,24)(H,2
5,26)/b10-7+/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDUPBPKKEQWWCP-HKMNZKMDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "350.12665706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC=C(C=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)/C=C/C3=CC=C(C=C
3)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 { 102, 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 "350.12665706"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}