PC-Compounds ::= {
{
id {
id cid 20382
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
20,
21,
21
},
aid2 {
14,
19,
15,
19,
16,
32,
17,
33,
18,
34,
19,
35,
20,
36,
21,
37,
12,
22,
29,
20,
22,
22,
38,
39,
13,
16,
18,
14,
20,
23,
17,
24,
16,
17,
25,
26,
21,
19,
27,
28,
30,
31
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 16,
bottom 13,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 20,
bottom 14,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 17,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 12,
bottom 15,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 14,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 12,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 6,
bottom 2,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 10,
bottom 13,
below 28,
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
},
conformers {
{
x {
{ 6342, 10, -3 },
{ 65852, 10, -4 },
{ 64211, 10, -4 },
{ 79656, 10, -4 },
{ 472, 10, -2 },
{ 57896, 10, -4 },
{ 41985, 10, -4 },
{ 75566, 10, -4 },
{ 41985, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 49941, 10, -4 },
{ 49941, 10, -4 },
{ 59949, 10, -4 },
{ 65852, 10, -4 },
{ 57896, 10, -4 },
{ 70156, 10, -4 },
{ 49941, 10, -4 },
{ 57896, 10, -4 },
{ 41985, 10, -4 },
{ 77611, 10, -4 },
{ 3403, 10, -3 },
{ 50482, 10, -4 },
{ 60744, 10, -4 },
{ 74002, 10, -4 },
{ 53876, 10, -4 },
{ 438, 10, -2 },
{ 36616, 10, -4 },
{ 41985, 10, -4 },
{ 80878, 10, -4 },
{ 83368, 10, -4 },
{ 70005, 10, -4 },
{ 84278, 10, -4 },
{ 41187, 10, -4 },
{ 63266, 10, -4 },
{ 36616, 10, -4 },
{ 80188, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -2314, 10, -4 },
{ -9357, 10, -4 },
{ 12177, 10, -4 },
{ 334, 10, -3 },
{ -18974, 10, -4 },
{ -2395, 10, -3 },
{ 23609, 10, -4 },
{ 22918, 10, -4 },
{ -4764, 10, -4 },
{ 9015, 10, -4 },
{ -5171, 10, -4 },
{ -171, 10, -4 },
{ 9015, 10, -4 },
{ 132, 10, -2 },
{ -171, 10, -4 },
{ 4422, 10, -4 },
{ 6464, 10, -4 },
{ -9357, 10, -4 },
{ -1395, 10, -3 },
{ 13609, 10, -4 },
{ 13129, 10, -4 },
{ -171, 10, -4 },
{ 17498, 10, -4 },
{ 21663, 10, -4 },
{ -2583, 10, -4 },
{ 9142, 10, -4 },
{ -8499, 10, -4 },
{ 16709, 10, -4 },
{ -10964, 10, -4 },
{ 786, 10, -3 },
{ 15431, 10, -4 },
{ 14383, 10, -4 },
{ 7473, 10, -4 },
{ -20484, 10, -4 },
{ -2705, 10, -3 },
{ 26709, 10, -4 },
{ 2705, 10, -3 },
{ -2071, 10, -4 },
{ -11371, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
9,
23,
24,
25,
3,
4,
5,
6,
7
}
}
}
}
}
},
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 { 562, 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 9
},
{
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 8
},
{
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 1
},
{
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 '00000371E0733C000000000000000000000000000000000000003448
91020000000000800000001E00100800000DDCE18006010802C006002000000024000000010000
0001000000000093100200C800264000071002170001F0F0FF0E8000000000000000D280061400
34A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,
10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pent
ol"
},
{
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 "(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,
10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pent
ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,5R,6R,7S,9R,11S<
/I>,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetr
acyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pent
ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,
10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pent
ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,5R,6R,7S,9R,11S,13S,14S)-3-azanyl-14-(hydroxymethyl)-8
,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pen
tol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-methylol-8,10-diox
a-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(
2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4+,5+,6-,7+,9
+,10-,11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CFMYXEVWODSLAX-XMVQEDPJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -59, 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 "319.10156451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C11H17N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "319.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)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 "C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@@](O2)(O
[C@H]1C4O)O)O)N)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 { 19, 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 "319.10156451"
}
},
count {
heavy-atom 22,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}