PC-Compounds ::= {
{
id {
id cid 5359318
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
s,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
4,
5,
6,
7,
12,
46,
13,
47,
60,
61,
10,
22,
40,
11,
23,
41,
12,
16,
30,
13,
17,
31,
14,
32,
15,
33,
18,
20,
19,
21,
34,
35,
36,
37,
38,
39,
24,
42,
25,
43,
26,
44,
27,
45,
48,
49,
50,
51,
52,
53,
28,
54,
29,
55,
28,
56,
29,
57,
58,
59
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 16,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 17,
bottom 13,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 15,
below 33,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 75079, 10, -4 },
{ 5369, 10, -4 },
{ 62089, 10, -4 },
{ 8374, 10, -3 },
{ 66419, 10, -4 },
{ 70079, 10, -4 },
{ 80079, 10, -4 },
{ 2269, 10, -3 },
{ 79409, 10, -4 },
{ 2269, 10, -3 },
{ 79409, 10, -4 },
{ 1403, 10, -3 },
{ 70749, 10, -4 },
{ 1403, 10, -3 },
{ 70749, 10, -4 },
{ 3135, 10, -3 },
{ 8807, 10, -3 },
{ 2269, 10, -3 },
{ 79409, 10, -4 },
{ 5369, 10, -4 },
{ 62089, 10, -4 },
{ 3135, 10, -3 },
{ 8807, 10, -3 },
{ 2269, 10, -3 },
{ 79409, 10, -4 },
{ 5369, 10, -4 },
{ 62089, 10, -4 },
{ 1403, 10, -3 },
{ 70749, 10, -4 },
{ 1732, 10, -3 },
{ 84779, 10, -4 },
{ 1403, 10, -3 },
{ 6538, 10, -3 },
{ 2825, 10, -3 },
{ 3672, 10, -3 },
{ 3445, 10, -3 },
{ 8497, 10, -3 },
{ 93439, 10, -4 },
{ 9117, 10, -3 },
{ 1732, 10, -3 },
{ 7404, 10, -3 },
{ 28059, 10, -4 },
{ 84779, 10, -4 },
{ 0, 10, 0 },
{ 5672, 10, -3 },
{ 5369, 10, -4 },
{ 62089, 10, -4 },
{ 3445, 10, -3 },
{ 3672, 10, -3 },
{ 2825, 10, -3 },
{ 9117, 10, -3 },
{ 93439, 10, -4 },
{ 8497, 10, -3 },
{ 28059, 10, -4 },
{ 84779, 10, -4 },
{ 0, 10, 0 },
{ 5672, 10, -3 },
{ 1403, 10, -3 },
{ 70749, 10, -4 },
{ 89109, 10, -4 },
{ 6105, 10, -3 }
},
y {
{ 866, 10, -3 },
{ 5986, 10, -3 },
{ 7852, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 6986, 10, -3 },
{ 8852, 10, -3 },
{ 5986, 10, -3 },
{ 7852, 10, -3 },
{ 5486, 10, -3 },
{ 7352, 10, -3 },
{ 4486, 10, -3 },
{ 6352, 10, -3 },
{ 5486, 10, -3 },
{ 7352, 10, -3 },
{ 3986, 10, -3 },
{ 5852, 10, -3 },
{ 3986, 10, -3 },
{ 5852, 10, -3 },
{ 7486, 10, -3 },
{ 9352, 10, -3 },
{ 2986, 10, -3 },
{ 4852, 10, -3 },
{ 2986, 10, -3 },
{ 4852, 10, -3 },
{ 2486, 10, -3 },
{ 4352, 10, -3 },
{ 6296, 10, -3 },
{ 8162, 10, -3 },
{ 6106, 10, -3 },
{ 7042, 10, -3 },
{ 49491, 10, -4 },
{ 5176, 10, -3 },
{ 6023, 10, -3 },
{ 68151, 10, -4 },
{ 7042, 10, -3 },
{ 7889, 10, -3 },
{ 7296, 10, -3 },
{ 9162, 10, -3 },
{ 4296, 10, -3 },
{ 6162, 10, -3 },
{ 4296, 10, -3 },
{ 6162, 10, -3 },
{ 6606, 10, -3 },
{ 8472, 10, -3 },
{ 69491, 10, -4 },
{ 7796, 10, -3 },
{ 8023, 10, -3 },
{ 88151, 10, -4 },
{ 9662, 10, -3 },
{ 9889, 10, -3 },
{ 2676, 10, -3 },
{ 4542, 10, -3 },
{ 2676, 10, -3 },
{ 4542, 10, -3 },
{ 1866, 10, -3 },
{ 3732, 10, -3 },
{ 1056, 10, -3 },
{ 676, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
14,
14,
15,
15,
18,
19,
20,
21,
24,
25,
26,
27
},
aid2 {
8,
9,
2,
3,
18,
20,
19,
21,
24,
25,
26,
27,
28,
29,
28,
29
}
}
}
}
}
},
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 { 202, 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 8
},
{
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 6
},
{
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 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 "2021.10.14"
},
value binary '00000371F07B38004000000000000000000000000000000000003060
00000000000000014000001E00100800000C3CE19806320082C002808002204200300200002000
000888800808880A362280911184700024D00118980790C0A00E00000000000000000000000000
000000000000000000'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 "(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;sulfuric 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 "(1R,2S)-2-(methylamino)-1-phenyl-1-propanol;sulfuric 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 "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;
sulfuric 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 "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;sulfuric 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 "(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;sulfuric 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 "(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;sulfuric 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/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1
-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CAVQBDOACNULDN-KHFUBBAMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "428.19810792"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "428.5"
},
{
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(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O"
},
{
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]([C@@H](C1=CC=CC=C1)O)NC.C[C@@H]([C@@H](C1=CC=CC=C1
)O)NC.OS(=O)(=O)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 { 148, 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 "428.19810792"
}
},
count {
heavy-atom 29,
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 3,
tautomers -1
}
}
}