PC-Compounds ::= {
{
id {
id cid 451706
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
19,
20,
20
},
aid2 {
20,
12,
29,
13,
30,
15,
31,
16,
32,
17,
18,
11,
14,
18,
27,
11,
18,
19,
13,
14,
21,
15,
22,
17,
23,
16,
24,
25,
26,
28,
20,
33,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
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 2,
top 13,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 17,
bottom 12,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 16,
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
},
conformers {
{
x {
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 6538, 10, -3 },
{ 5672, 10, -3 },
{ 7404, 10, -3 },
{ 48059, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 107987, 10, -4 },
{ 115957, 10, -4 }
},
y {
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -56, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ -56, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -87, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ 6, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
12,
13,
14,
15
},
aid2 {
2,
3,
9,
4
}
}
}
}
}
},
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 { 333, 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 5
},
{
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 8
},
{
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 '00000371E07338000400000000000000000000000000000000000000
00000000000000000000001E021C080000083FE18046010002C002000900081090000000000000
001600818800008310160080204440001F3602110001FA5C034000000000000000000000000000
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 "1-(2-chloroethyl)-3-[(1R,2R,3S,4R)-1-formyl-2,3,4,5-tetrah
ydroxy-pentyl]-1-nitroso-urea"
},
{
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 "1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetra
hydroxy-1-oxohexan-2-yl]urea"
},
{
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 "1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S<
/I>,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea"
},
{
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 "1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetra
hydroxy-1-oxohexan-2-yl]urea"
},
{
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 "1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetra
kis(oxidanyl)-1-oxidanylidene-hexan-2-yl]urea"
},
{
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 "1-(2-chloroethyl)-3-[(1R,2R,3S,4R)-1-formyl-2,3,4,5-tetrah
ydroxy-pentyl]-1-nitroso-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)
8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MKQWTWSXVILIKJ-LXGUWJNJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -26, 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 "313.0676776"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H16ClN3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.69"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(CCl)N(C(=O)NC(C=O)C(C(C(CO)O)O)O)N=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(CCl)N(C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)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 "2021.10.14"
},
value fval { 16, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.0676776"
}
},
count {
heavy-atom 20,
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 4
}
}
}