PC-Compounds ::= {
{
id {
id cid 71721513
},
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
},
element {
cl,
o,
o,
n,
n,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
10,
10,
10
},
aid2 {
23,
9,
10,
9,
6,
9,
17,
7,
18,
19,
7,
8,
11,
12,
13,
14,
15,
16,
20,
21,
22
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 8,
bottom 7,
below 11,
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
},
conformers {
{
x {
{ 2635, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 28059, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 1649, 10, -3 },
{ 2269, 10, -3 },
{ 2889, 10, -3 },
{ 3135, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 54231, 10, -4 },
{ 627, 10, -2 },
{ 60431, 10, -4 },
{ 3635, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 462, 10, -2 },
{ 412, 10, -2 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 412, 10, -2 },
{ 412, 10, -2 },
{ 381, 10, -2 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 312, 10, -2 },
{ 25, 10, -1 },
{ 312, 10, -2 },
{ 524, 10, -2 },
{ 443, 10, -2 },
{ 35, 10, -1 },
{ 35831, 10, -4 },
{ 381, 10, -2 },
{ 46569, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up
},
aid1 {
6
},
aid2 {
4
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 95, 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 3
},
{
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 3
},
{
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 '00000371C06330000400000000000000000000000000000000000000
00000000000000000000001E00100000000828C10006020802C004000800000018000000000000
000000800800010040000000001000000016000000000000000000000000000000000000000000
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 "methyl
N-[(1S)-2-amino-1-methyl-ethyl]carbamate;hydrochloride"
},
{
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 "N-[(2S)-1-aminopropan-2-yl]carbamic acid methyl
ester;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
N-[(2S)-1-aminopropan-2-yl]carbamate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl N-[(2S)-1-aminopropan-2-yl]carbamate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl N-[(2S)-1-azanylpropan-2-yl]carbamate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1S)-2-amino-1-methyl-ethyl]carbamic acid methyl
ester;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C5H12N2O2.ClH/c1-4(3-6)7-5(8)9-2;/h4H,3,6H2,1-2H3
,(H,7,8);1H/t4-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DTVBZYSSZUCODC-WCCKRBBISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "168.0665554"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C5H13ClN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "168.62"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CN)NC(=O)OC.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](CN)NC(=O)OC.Cl"
},
{
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 { 644, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "168.0665554"
}
},
count {
heavy-atom 10,
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 2,
tautomers -1
}
}
}