PC-Compounds ::= {
{
id {
id cid 444000
},
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
cl,
cl,
p,
na,
na,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value 1
},
{
aid 5,
value 1
},
{
aid 7,
value -1
},
{
aid 8,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
6,
10,
10,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35
},
aid2 {
34,
35,
6,
7,
8,
9,
17,
30,
31,
31,
31,
32,
33,
14,
17,
18,
23,
15,
19,
36,
16,
22,
37,
20,
24,
38,
21,
39,
20,
40,
41,
21,
42,
43,
44,
45,
46,
47,
25,
48,
49,
50,
51,
52,
26,
27,
26,
53,
54,
28,
29,
55,
30,
56,
30,
57,
34,
58,
59,
35,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 17,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 19,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 22,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 24,
bottom 20,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 21,
bottom 13,
below 39,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 37205, 10, -4 },
{ 2, 10, 0 },
{ 139566, 10, -4 },
{ 152458, 10, -4 },
{ 127999, 10, -4 },
{ 129781, 10, -4 },
{ 149351, 10, -4 },
{ 137504, 10, -4 },
{ 141629, 10, -4 },
{ 63282, 10, -4 },
{ 54679, 10, -4 },
{ 45961, 10, -4 },
{ 117213, 10, -4 },
{ 117213, 10, -4 },
{ 108552, 10, -4 },
{ 99892, 10, -4 },
{ 126675, 10, -4 },
{ 108552, 10, -4 },
{ 126675, 10, -4 },
{ 99892, 10, -4 },
{ 132511, 10, -4 },
{ 108713, 10, -4 },
{ 117213, 10, -4 },
{ 90792, 10, -4 },
{ 99732, 10, -4 },
{ 90712, 10, -4 },
{ 81524, 10, -4 },
{ 81358, 10, -4 },
{ 72045, 10, -4 },
{ 71961, 10, -4 },
{ 54641, 10, -4 },
{ 45923, 10, -4 },
{ 3732, 10, -3 },
{ 37243, 10, -4 },
{ 28641, 10, -4 },
{ 118112, 10, -4 },
{ 115946, 10, -4 },
{ 107253, 10, -4 },
{ 1328, 10, -2 },
{ 112538, 10, -4 },
{ 104567, 10, -4 },
{ 124164, 10, -4 },
{ 132049, 10, -4 },
{ 97772, 10, -4 },
{ 93786, 10, -4 },
{ 13712, 10, -3 },
{ 13712, 10, -3 },
{ 110893, 10, -4 },
{ 114804, 10, -4 },
{ 123413, 10, -4 },
{ 117213, 10, -4 },
{ 111013, 10, -4 },
{ 95759, 10, -4 },
{ 103742, 10, -4 },
{ 81643, 10, -4 },
{ 81381, 10, -4 },
{ 66712, 10, -4 },
{ 48021, 10, -4 },
{ 52033, 10, -4 },
{ 41324, 10, -4 },
{ 33353, 10, -4 },
{ 35145, 10, -4 },
{ 31133, 10, -4 },
{ 24637, 10, -4 },
{ 32608, 10, -4 }
},
y {
{ -41465, 10, -4 },
{ -11398, 10, -4 },
{ 28573, 10, -4 },
{ 4014, 10, -3 },
{ 41465, 10, -4 },
{ 26511, 10, -4 },
{ 30635, 10, -4 },
{ 38358, 10, -4 },
{ 18788, 10, -4 },
{ -16565, 10, -4 },
{ -1532, 10, -4 },
{ -16498, 10, -4 },
{ 13958, 10, -4 },
{ 3958, 10, -4 },
{ -1042, 10, -4 },
{ 3958, 10, -4 },
{ 17006, 10, -4 },
{ 18958, 10, -4 },
{ 911, 10, -4 },
{ 13958, 10, -4 },
{ 8958, 10, -4 },
{ -11457, 10, -4 },
{ 23958, 10, -4 },
{ -111, 10, -3 },
{ -16734, 10, -4 },
{ -11526, 10, -4 },
{ 4531, 10, -4 },
{ -17023, 10, -4 },
{ -749, 10, -4 },
{ -11598, 10, -4 },
{ -11532, 10, -4 },
{ -26498, 10, -4 },
{ -11465, 10, -4 },
{ -31465, 10, -4 },
{ -16432, 10, -4 },
{ -4494, 10, -4 },
{ -5235, 10, -4 },
{ 8208, 10, -4 },
{ 17968, 10, -4 },
{ 23708, 10, -4 },
{ 23708, 10, -4 },
{ -4758, 10, -4 },
{ -2181, 10, -4 },
{ 19784, 10, -4 },
{ 12882, 10, -4 },
{ 4811, 10, -4 },
{ 13106, 10, -4 },
{ -17261, 10, -4 },
{ -10302, 10, -4 },
{ 23958, 10, -4 },
{ 30158, 10, -4 },
{ 23958, 10, -4 },
{ -21494, 10, -4 },
{ -21463, 10, -4 },
{ 1073, 10, -3 },
{ -23223, 10, -4 },
{ 2413, 10, -4 },
{ -32332, 10, -4 },
{ -25445, 10, -4 },
{ -6731, 10, -4 },
{ -67, 10, -2 },
{ -2563, 10, -3 },
{ -32518, 10, -4 },
{ -21166, 10, -4 },
{ -21196, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
24,
24,
26,
27,
28,
29
},
aid2 {
23,
36,
37,
38,
6,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 735, 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 0
},
{
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 7
},
{
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 '00000371E07A38320600000000000000000000000001800000003060
C0000000000060C10000001E02000020000F17E19846320E830005108842204218800208002020
000888000E08880C262284311AC8322024C61188A80780C0F00FA000010000100000C000060000
20000080000C000000'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 "disodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamo
yloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1
7-yl] phosphate"
},
{
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 "disodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)amino-o
xomethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthr
en-17-yl] phosphate"
},
{
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 "disodium;[(8R,9S,13S,14S,17
S)-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-
decahydrocyclopenta[a]phenanthren-17-yl] phosphate"
},
{
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 "disodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamo
yloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1
7-yl] phosphate"
},
{
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 "disodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamo
yloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1
7-yl] phosphate"
},
{
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 "disodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamo
yloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1
7-yl] phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27
)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5
,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1
../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IIUMCNJTGSMNRO-VVSKJQCTSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "563.0983186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30Cl2NNa2O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "564.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(C
CCl)CCCl.[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4
=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]"
},
{
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 { 102, 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 "563.0983186"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}