PC-Compounds ::= {
{
id {
id cid 2907
},
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
},
element {
cl,
cl,
p,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14
},
aid2 {
13,
14,
4,
5,
6,
7,
10,
11,
12,
8,
19,
9,
15,
16,
10,
17,
18,
20,
21,
13,
22,
23,
14,
24,
25,
26,
27,
28,
29
},
order {
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 6,
below 7,
parity any,
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
},
conformers {
{
x {
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 5866, 10, -3 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 4134, 10, -3 },
{ 4134, 10, -3 },
{ 5, 10, 0 },
{ 5866, 10, -3 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 39219, 10, -4 },
{ 35234, 10, -4 },
{ 53985, 10, -4 },
{ 46015, 10, -4 },
{ 3597, 10, -3 },
{ 64766, 10, -4 },
{ 60781, 10, -4 },
{ 5475, 10, -3 },
{ 5475, 10, -3 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 4025, 10, -3 },
{ 4025, 10, -3 },
{ 28923, 10, -4 },
{ 35826, 10, -4 }
},
y {
{ -2732, 10, -3 },
{ -1, 10, 0 },
{ 7321, 10, -4 },
{ 1232, 10, -3 },
{ -134, 10, -3 },
{ -134, 10, -3 },
{ 1232, 10, -3 },
{ 2232, 10, -3 },
{ 2732, 10, -3 },
{ 2232, 10, -3 },
{ -1, 10, 0 },
{ -134, 10, -3 },
{ -1866, 10, -3 },
{ -1, 10, 0 },
{ 28147, 10, -4 },
{ 21244, 10, -4 },
{ 3207, 10, -3 },
{ 3207, 10, -3 },
{ 9221, 10, -4 },
{ 21244, 10, -4 },
{ 28147, 10, -4 },
{ -13985, 10, -4 },
{ -6015, 10, -4 },
{ 4766, 10, -4 },
{ 781, 10, -4 },
{ -14675, 10, -4 },
{ -22646, 10, -4 },
{ -16106, 10, -4 },
{ -1212, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
3
},
aid2 {
6
}
}
}
}
}
},
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 { 212, 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 4
},
{
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 1
},
{
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 5
},
{
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 '00000371C06330020600000000000000000000000000000000002C00
00000000000000000000001E02108020000803E180460000024001100040000000800000000000
000000800800000000000000004000000210008000000000000000000000000000000000000000
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 "N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-
2-amine"
},
{
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 "N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphorina
n-2-amine"
},
{
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 "N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine"
},
{
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 "N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-
2-amine"
},
{
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 "N,N-bis(2-chloroethyl)-2-oxidanylidene-1,3,2lambda5-oxazap
hosphinan-2-amine"
},
{
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 "bis(2-chloroethyl)-(2-keto-1,3,2lambda5-oxazaphosphorinan-
2-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-1
4/h1-7H2,(H,10,12)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CMSMOCZEIVJLDB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "260.0248201"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C7H15Cl2N2O2P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "261.08"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CNP(=O)(OC1)N(CCCl)CCCl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CNP(=O)(OC1)N(CCCl)CCCl"
},
{
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 { 416, 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 "260.0248201"
}
},
count {
heavy-atom 14,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}