PC-Compounds ::= {
{
id {
id cid 104753
},
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,
n,
n,
n,
n,
n,
n,
n,
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,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
21,
21
},
aid2 {
15,
32,
15,
33,
9,
37,
21,
22,
22,
13,
18,
19,
14,
20,
29,
13,
20,
16,
19,
19,
34,
20,
35,
36,
22,
38,
39,
14,
15,
16,
23,
17,
21,
24,
18,
25,
26,
27,
28,
30,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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 13,
above 6,
top 8,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 16,
bottom 13,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 21,
bottom 14,
below 24,
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,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 54897, 10, -4 },
{ 63408, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 38611, 10, -4 },
{ 52549, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 37662, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 61312, 10, -4 },
{ 45981, 10, -4 },
{ 7222, 10, -3 },
{ 73019, 10, -4 },
{ 63301, 10, -4 },
{ 42662, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 38211, 10, -4 },
{ 45981, 10, -4 },
{ 72845, 10, -4 },
{ 7842, 10, -3 },
{ 79162, 10, -4 },
{ 74095, 10, -4 },
{ 32544, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 57028, 10, -4 },
{ 69308, 10, -4 },
{ 71962, 10, -4 },
{ 31462, 10, -4 },
{ 40762, 10, -4 },
{ 6001, 10, -3 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ -26702, 10, -4 },
{ -28809, 10, -4 },
{ 18339, 10, -4 },
{ 18339, 10, -4 },
{ 18339, 10, -4 },
{ -6661, 10, -4 },
{ -13332, 10, -4 },
{ -21379, 10, -4 },
{ 8339, 10, -4 },
{ 8339, 10, -4 },
{ -3107, 10, -3 },
{ 33339, 10, -4 },
{ -11661, 10, -4 },
{ -6661, 10, -4 },
{ -19031, 10, -4 },
{ 3339, 10, -4 },
{ -1681, 10, -3 },
{ -8753, 10, -4 },
{ 3339, 10, -4 },
{ -2241, 10, -3 },
{ 8339, 10, -4 },
{ 23339, 10, -4 },
{ -3214, 10, -4 },
{ 9539, 10, -4 },
{ -22978, 10, -4 },
{ -16804, 10, -4 },
{ -9597, 10, -4 },
{ -2647, 10, -4 },
{ -12053, 10, -4 },
{ 9416, 10, -4 },
{ 2513, 10, -4 },
{ -32525, 10, -4 },
{ -30715, 10, -4 },
{ 14539, 10, -4 },
{ -3107, 10, -3 },
{ -36439, 10, -4 },
{ 21439, 10, -4 },
{ 36439, 10, -4 },
{ 36439, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
14,
16
},
aid2 {
8,
23,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 566, 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 "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
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 "2021.05.07"
},
value binary '00000371E073B8000000000000000000000000000001620000002C00
00000000000058000000001E0014080000082CE18006010803D00600280000003C000000018000
0021008008000182400200C8001D40000E1002900001B0E02C0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9
-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "carbamic acid
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-3H-pyrr
olo[1,2-c]purin-4-yl]methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4R,10aS)-2-amino-
5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]
purin-4-yl]methyl carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9
-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4R,10aS)-2-azanyl-6-azanylidene-5,10,10-tris(oxidany
l)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "carbamic acid
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-3H-pyrr
olo[1,2-c]purin-4-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)1
6-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-
,10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PPEKGEBBBBNZKS-HGRQIUPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -43, 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 "315.12911667"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H17N7O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "315.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C(=N)N(C(C3C2(C1(O)O)N=C(N3)N)COC(=O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 194, 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 "315.12911667"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}