PC-Compounds ::= {
{
id {
id cid 5311344
},
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
},
element {
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
13,
13,
14,
14,
15,
15,
16,
16,
17
},
aid2 {
11,
26,
11,
12,
30,
12,
9,
22,
23,
7,
8,
9,
18,
8,
10,
19,
11,
20,
12,
21,
13,
14,
15,
24,
16,
25,
17,
27,
17,
28,
29
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
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 6,
above 7,
top 8,
bottom 9,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 11,
bottom 7,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 6,
bottom 12,
below 21,
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
},
conformers {
{
x {
{ 7001, 10, -3 },
{ 6135, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4769, 10, -3 },
{ 5269, 10, -3 },
{ 3403, 10, -3 },
{ 4769, 10, -3 },
{ 6135, 10, -3 },
{ 3403, 10, -3 },
{ 3903, 10, -3 },
{ 5635, 10, -3 },
{ 3903, 10, -3 },
{ 5635, 10, -3 },
{ 4769, 10, -3 },
{ 4489, 10, -3 },
{ 53679, 10, -4 },
{ 51085, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 3366, 10, -3 },
{ 6172, 10, -3 },
{ 7538, 10, -3 },
{ 3366, 10, -3 },
{ 6172, 10, -3 },
{ 4769, 10, -3 },
{ 25369, 10, -4 }
},
y {
{ 623, 10, -3 },
{ 2123, 10, -3 },
{ 2623, 10, -3 },
{ 2623, 10, -3 },
{ 623, 10, -3 },
{ 623, 10, -3 },
{ -243, 10, -3 },
{ 623, 10, -3 },
{ 1123, 10, -3 },
{ -1243, 10, -3 },
{ 1123, 10, -3 },
{ 2123, 10, -3 },
{ -1743, 10, -3 },
{ -1743, 10, -3 },
{ -2743, 10, -3 },
{ -2743, 10, -3 },
{ -3243, 10, -3 },
{ 1444, 10, -3 },
{ -4035, 10, -4 },
{ 12219, 10, -4 },
{ 503, 10, -3 },
{ 933, 10, -3 },
{ 3, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ 933, 10, -3 },
{ -3053, 10, -3 },
{ -3053, 10, -3 },
{ -3863, 10, -3 },
{ 3243, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
10,
13,
14,
15,
16
},
aid2 {
18,
10,
11,
5,
13,
14,
15,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 325, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07238000000000000000000000018000000000000003000
00000000000000010000001E00100800000D28C19804300880400200880220D208000200002000
000888818000880A2032809110806000249000088807BCFFF19E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenyl-cycloprop
anecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenyl-1-cyclopr
opanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R)-2-[(S)-amino(carbox
y)methyl]-3-phenylcyclopropane-1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropa
ne-1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R)-2-[(1S)-1-azanyl-2-oxidanyl-2-oxidanylidene-eth
yl]-3-phenyl-cyclopropane-1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenyl-cycloprop
anecarboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-
1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IFLWVSHRWAIVQF-KATARQTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -21, 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 "235.08445790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H13NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "235.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C2C(C2C(=O)O)C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)[C@@H]2[C@@H]([C@H]2C(=O)O)[C@@H](C(=O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 101, 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 "235.08445790"
}
},
count {
heavy-atom 17,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}