PC-Compounds ::= {
{
id {
id cid 3045414
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15
},
aid2 {
12,
7,
31,
16,
34,
5,
6,
17,
8,
9,
10,
7,
18,
19,
11,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
12,
13,
14,
15,
30,
16,
32,
16,
33
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 6,
bottom 11,
below 20,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 40611, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 3732, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 5501, 10, -3 },
{ 46541, 10, -4 },
{ 44272, 10, -4 },
{ 54272, 10, -4 },
{ 62741, 10, -4 },
{ 6501, 10, -3 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 }
},
y {
{ -278, 10, -3 },
{ 1222, 10, -3 },
{ -3278, 10, -3 },
{ 2222, 10, -3 },
{ 2722, 10, -3 },
{ 1222, 10, -3 },
{ 722, 10, -3 },
{ 3222, 10, -3 },
{ 3588, 10, -3 },
{ 1856, 10, -3 },
{ -278, 10, -3 },
{ -778, 10, -3 },
{ -778, 10, -3 },
{ -1778, 10, -3 },
{ -1778, 10, -3 },
{ -2278, 10, -3 },
{ 2532, 10, -3 },
{ 6394, 10, -4 },
{ 13296, 10, -4 },
{ 1342, 10, -3 },
{ 2685, 10, -3 },
{ 3532, 10, -3 },
{ 37589, 10, -4 },
{ 3898, 10, -3 },
{ 4125, 10, -3 },
{ 3278, 10, -3 },
{ 1546, 10, -3 },
{ 1319, 10, -3 },
{ 2166, 10, -3 },
{ -468, 10, -3 },
{ 1842, 10, -3 },
{ -2088, 10, -3 },
{ -2088, 10, -3 },
{ -3588, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
11,
12,
13,
14,
15
},
aid2 {
2,
12,
13,
14,
15,
16,
16
}
}
}
}
}
},
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 { 218, 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 3
},
{
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 4
},
{
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 '00000371E07230000400000000000000000000000000000000003000
00000000000000010000001E02100800000C9EE19826320682C002008002204200000200002025
000888800E0A880A362283931384700024D01198980790E0A40E20000001000100004000000200
020000000000000000'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 "4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-3-chloro-phen
ol"
},
{
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 "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol"
},
{
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 "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-
3-chlorophenol"
},
{
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 "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol"
},
{
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 "4-[(1R)-2-(tert-butylamino)-1-oxidanyl-ethyl]-3-chloranyl-
phenol"
},
{
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 "4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-3-chloro-phen
ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(
9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LIXBJWRFCNRAPA-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 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 "243.1026065"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H18ClNO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "243.73"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NCC(C1=C(C=C(C=C1)O)Cl)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NC[C@@H](C1=C(C=C(C=C1)O)Cl)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 525, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "243.1026065"
}
},
count {
heavy-atom 16,
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
}
}
}