PC-Compounds ::= {
{
id {
id cid 6604118
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
22
},
aid2 {
5,
6,
7,
22,
10,
40,
19,
42,
21,
43,
47,
9,
12,
27,
10,
11,
23,
13,
24,
14,
25,
26,
15,
16,
28,
17,
18,
29,
30,
31,
32,
33,
34,
35,
36,
37,
19,
38,
20,
39,
21,
21,
41,
44,
45,
46
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 11,
bottom 10,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 13,
below 24,
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
},
conformers {
{
x {
{ 8807, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 9673, 10, -3 },
{ 8307, 10, -3 },
{ 9307, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 79409, 10, -4 },
{ 25981, 10, -4 },
{ 2269, 10, -3 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 25981, 10, -4 },
{ 4001, 10, -3 },
{ 51771, 10, -4 },
{ 5404, 10, -3 },
{ 45571, 10, -4 },
{ 4621, 10, -3 },
{ 4001, 10, -3 },
{ 3381, 10, -3 },
{ 45571, 10, -4 },
{ 5404, 10, -3 },
{ 51771, 10, -4 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 1403, 10, -3 },
{ 3672, 10, -3 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 76309, 10, -4 },
{ 7404, 10, -3 },
{ 82509, 10, -4 },
{ 102099, 10, -4 }
},
y {
{ 40505, 10, -4 },
{ 481, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 45505, 10, -4 },
{ 49165, 10, -4 },
{ 31844, 10, -4 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ 631, 10, -2 },
{ 331, 10, -2 },
{ 481, 10, -2 },
{ 731, 10, -2 },
{ 581, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 35505, 10, -4 },
{ 512, 10, -2 },
{ 493, 10, -2 },
{ 3835, 10, -3 },
{ 3835, 10, -3 },
{ 612, 10, -2 },
{ 569, 10, -2 },
{ 42731, 10, -4 },
{ 512, 10, -2 },
{ 53469, 10, -4 },
{ 731, 10, -2 },
{ 793, 10, -2 },
{ 731, 10, -2 },
{ 52731, 10, -4 },
{ 55, 10, -1 },
{ 63469, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 543, 10, -2 },
{ 15, 10, -1 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 40874, 10, -4 },
{ 32405, 10, -4 },
{ 30135, 10, -4 },
{ 42405, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
13,
17,
18,
19,
20
},
aid2 {
8,
2,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 315, 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 7
},
{
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 5
},
{
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 5
},
{
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 '00000371E07238004000000000000000000000000000000000003000
00000000000000010000001E04100800000C3CE19806B20682C002828002204200700200002020
000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-d
iol;methanesulfonic 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 "4-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2
-diol;methanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)but
yl]benzene-1,2-diol;methanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2
-diol;methanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methanesulfonic
acid;4-[(1R,2S)-1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;
mesylic 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/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(
15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)/t10-,13+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SOYAGMVKMXZVNZ-SMDQHNSPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.14025869"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H25NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O"
},
{
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 { 136, 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 "335.14025869"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}