PC-Compounds ::= {
{
id {
id cid 54715436
},
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,
40,
41,
42,
43
},
element {
cl,
cl,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
18,
19,
19,
19,
21,
22,
22,
23,
23,
23
},
aid2 {
18,
18,
12,
20,
13,
36,
17,
38,
20,
21,
11,
21,
31,
22,
42,
43,
11,
13,
14,
24,
12,
25,
18,
19,
15,
26,
17,
20,
16,
27,
28,
17,
29,
30,
32,
33,
34,
35,
22,
23,
37,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 10,
bottom 15,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 21,
bottom 23,
below 37,
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,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 70321, 10, -4 },
{ 70321, 10, -4 },
{ 55321, 10, -4 },
{ 29176, 10, -4 },
{ 29176, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 65321, 10, -4 },
{ 60321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38066, 10, -4 },
{ 5203, 10, -3 },
{ 23721, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 41291, 10, -4 },
{ 71521, 10, -4 },
{ 6569, 10, -3 },
{ 63421, 10, -4 },
{ 54951, 10, -4 },
{ 23843, 10, -4 },
{ 55321, 10, -4 },
{ 23843, 10, -4 },
{ 4976, 10, -3 },
{ 41291, 10, -4 },
{ 4356, 10, -3 },
{ 63981, 10, -4 },
{ 6935, 10, -3 }
},
y {
{ -15006, 10, -4 },
{ 2314, 10, -4 },
{ -16346, 10, -4 },
{ 9, 10, -1 },
{ -31692, 10, -4 },
{ -31346, 10, -4 },
{ 8654, 10, -4 },
{ 8654, 10, -4 },
{ 28654, 10, -4 },
{ -6346, 10, -4 },
{ -1346, 10, -4 },
{ -6346, 10, -4 },
{ -999, 10, -4 },
{ -16346, 10, -4 },
{ -6138, 10, -4 },
{ -16554, 10, -4 },
{ -21693, 10, -4 },
{ -6346, 10, -4 },
{ 2314, 10, -4 },
{ -21346, 10, -4 },
{ 13654, 10, -4 },
{ 23654, 10, -4 },
{ 28654, 10, -4 },
{ 2154, 10, -4 },
{ 1754, 10, -4 },
{ 2152, 10, -4 },
{ -301, 10, -4 },
{ -7199, 10, -4 },
{ -15493, 10, -4 },
{ -22391, 10, -4 },
{ 11754, 10, -4 },
{ -6346, 10, -4 },
{ -786, 10, -4 },
{ 7684, 10, -4 },
{ 5414, 10, -4 },
{ 12162, 10, -4 },
{ 29854, 10, -4 },
{ -34854, 10, -4 },
{ 34023, 10, -4 },
{ 31754, 10, -4 },
{ 23285, 10, -4 },
{ 34854, 10, -4 },
{ 25554, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy
},
aid1 {
10,
11,
12,
13,
22
},
aid2 {
24,
8,
19,
4,
9
}
}
}
}
}
},
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 { 553, 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 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 "2021.10.14"
},
value binary '00000371E07338000600000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE180C6020802C00600880201D018000000002020
0000088188034802541201A00017500006D600982103FECCF0CE00000000000000000000000000
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-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methy
l-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propanamide"
},
{
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-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methy
l-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]-2-aminopropanamide"
},
{
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-[(3S,4S,4aS,5R
)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4
H-isochromen-4-yl]-2-aminopropanamide"
},
{
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-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methy
l-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide"
},
{
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-[(3S,4S,4aS,5R)-3-[bis(chloranyl)methyl]-3-methyl-5,8-bi
s(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-azanyl-p
ropanamide"
},
{
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 "N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-1-keto-
3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20
)9(8)12(22)23-14(10,2)13(15)16/h5-6,8,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)/t5
?,6-,8+,10+,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GYTZHYRLVJRLBV-MNRSTLFMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "366.0749271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H20Cl2N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)NC1C2C(CCC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)N[C@H]1[C@H]2[C@@H](CCC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O
)O)N"
},
{
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 { 122, 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 "366.0749271"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}