PC-Compounds ::= {
{
id {
id cid 3081042
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
18,
18,
20,
21,
21
},
aid2 {
21,
13,
14,
11,
28,
12,
29,
15,
31,
17,
20,
13,
16,
17,
17,
19,
19,
20,
33,
12,
13,
22,
14,
23,
24,
15,
25,
26,
27,
18,
30,
19,
32,
21,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 14,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 8,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 15,
below 25,
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
},
conformers {
{
x {
{ 24888, 10, -4 },
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 63031, 10, -4 },
{ 59529, 10, -4 },
{ 24888, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 33548, 10, -4 },
{ 33548, 10, -4 },
{ 33148, 10, -4 },
{ 31085, 10, -4 },
{ 36684, 10, -4 },
{ 53332, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 28179, 10, -4 },
{ 66676, 10, -4 },
{ 28179, 10, -4 },
{ 47578, 10, -4 },
{ 39654, 10, -4 },
{ 35668, 10, -4 }
},
y {
{ 44571, 10, -4 },
{ -21307, 10, -4 },
{ -18216, 10, -4 },
{ -38907, 10, -4 },
{ -37862, 10, -4 },
{ -5429, 10, -4 },
{ 24571, 10, -4 },
{ -5429, 10, -4 },
{ 9571, 10, -4 },
{ 24571, 10, -4 },
{ -21307, 10, -4 },
{ -30817, 10, -4 },
{ -15429, 10, -4 },
{ -30817, 10, -4 },
{ -38907, 10, -4 },
{ -429, 10, -4 },
{ -429, 10, -4 },
{ 9571, 10, -4 },
{ 14571, 10, -4 },
{ 29571, 10, -4 },
{ 39571, 10, -4 },
{ -15183, 10, -4 },
{ -29847, 10, -4 },
{ -12614, 10, -4 },
{ -29847, 10, -4 },
{ -41625, 10, -4 },
{ -44867, 10, -4 },
{ -22365, 10, -4 },
{ -44571, 10, -4 },
{ -3529, 10, -4 },
{ -42878, 10, -4 },
{ 12671, 10, -4 },
{ 27671, 10, -4 },
{ 38495, 10, -4 },
{ 45397, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
12,
13,
14,
16,
18
},
aid2 {
16,
17,
17,
19,
3,
4,
8,
15,
18,
19
}
}
}
}
}
},
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 { 496, 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 6
},
{
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 4
},
{
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 '00000371C07338000400000000000000000000000001200000002000
00000000000000000000001E02100800000817E18046010003C00600A800237674008000010002
00090000180010C310020088004E4000071602930000F030020000000000000000000000000000
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 "2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethy
l)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]acetamide"
},
{
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 "2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethy
l)-2-oxolanyl]-2-oxo-4-pyrimidinyl]acetamide"
},
{
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 "2-chloro-N-[1-[(2R,3S,4S,5R
)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide"
},
{
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 "2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethy
l)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide"
},
{
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 "2-chloranyl-N-[1-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(
oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]ethanamide"
},
{
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 "2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetr
ahydrofuran-2-yl]-2-keto-pyrimidin-4-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H14ClN3O6/c12-3-7(17)13-6-1-2-15(11(20)14-6)10
-9(19)8(18)5(4-16)21-10/h1-2,5,8-10,16,18-19H,3-4H2,(H,13,14,17,20)/t5-,8-,9+,
10-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WEJWVQRPBCYTRE-STRWAFKBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -7, 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 "319.0571129"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H14ClN3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "319.70"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)N=C1NC(=O)CCl)C2C(C(C(O2)CO)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 "C1=CN(C(=O)N=C1NC(=O)CCl)[C@H]2[C@H]([C@@H]([C@H](O2)CO)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 { 132, 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 "319.0571129"
}
},
count {
heavy-atom 21,
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 1,
tautomers -1
}
}
}