PC-Compounds ::= {
{
id {
id cid 70581611
},
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
element {
cl,
cl,
o,
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,
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,
h,
h,
h,
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,
6,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48
},
aid2 {
44,
45,
15,
70,
18,
71,
25,
29,
32,
31,
32,
46,
101,
41,
42,
43,
12,
15,
16,
22,
13,
17,
49,
14,
21,
50,
18,
19,
51,
20,
25,
18,
52,
53,
20,
54,
55,
56,
24,
26,
27,
57,
58,
23,
59,
60,
61,
62,
63,
24,
64,
65,
28,
29,
66,
67,
68,
30,
69,
31,
72,
73,
74,
31,
75,
33,
34,
76,
77,
35,
78,
79,
36,
80,
81,
37,
38,
39,
82,
40,
83,
41,
84,
41,
85,
44,
86,
87,
45,
88,
89,
90,
91,
92,
93,
47,
48,
94,
95,
96,
97,
98,
99,
100
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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 11,
above 12,
top 15,
bottom 16,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 13,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 21,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 19,
bottom 18,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 11,
bottom 20,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 16,
bottom 14,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 24,
bottom 26,
below 27,
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,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
conformers {
{
x {
{ 170878, 10, -4 },
{ 185022, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 70465, 10, -4 },
{ 88722, 10, -4 },
{ 0, 10, 0 },
{ 98879, 10, -4 },
{ 101171, 10, -4 },
{ 159693, 10, -4 },
{ 53931, 10, -4 },
{ 53931, 10, -4 },
{ 45271, 10, -4 },
{ 3661, 10, -3 },
{ 63393, 10, -4 },
{ 45271, 10, -4 },
{ 63393, 10, -4 },
{ 3661, 10, -3 },
{ 2751, 10, -3 },
{ 69229, 10, -4 },
{ 45431, 10, -4 },
{ 53931, 10, -4 },
{ 36451, 10, -4 },
{ 2743, 10, -3 },
{ 71493, 10, -4 },
{ 27587, 10, -4 },
{ 18242, 10, -4 },
{ 18076, 10, -4 },
{ 80622, 10, -4 },
{ 8763, 10, -4 },
{ 8679, 10, -4 },
{ 9785, 10, -3 },
{ 105951, 10, -4 },
{ 115079, 10, -4 },
{ 12318, 10, -3 },
{ 132308, 10, -4 },
{ 140408, 10, -4 },
{ 133336, 10, -4 },
{ 149537, 10, -4 },
{ 142464, 10, -4 },
{ 150565, 10, -4 },
{ 160721, 10, -4 },
{ 167794, 10, -4 },
{ 16985, 10, -3 },
{ 176922, 10, -4 },
{ 92511, 10, -4 },
{ 83851, 10, -4 },
{ 92511, 10, -4 },
{ 5483, 10, -3 },
{ 52664, 10, -4 },
{ 43972, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 3661, 10, -3 },
{ 73838, 10, -4 },
{ 73838, 10, -4 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 32478, 10, -4 },
{ 4046, 10, -3 },
{ 33787, 10, -4 },
{ 27635, 10, -4 },
{ 21388, 10, -4 },
{ 18361, 10, -4 },
{ 64476, 10, -4 },
{ 2795, 10, -3 },
{ 181, 10, -2 },
{ 77146, 10, -4 },
{ 85074, 10, -4 },
{ 343, 10, -3 },
{ 109427, 10, -4 },
{ 101498, 10, -4 },
{ 111603, 10, -4 },
{ 119532, 10, -4 },
{ 126655, 10, -4 },
{ 118727, 10, -4 },
{ 139771, 10, -4 },
{ 128314, 10, -4 },
{ 154559, 10, -4 },
{ 143102, 10, -4 },
{ 154537, 10, -4 },
{ 159211, 10, -4 },
{ 171269, 10, -4 },
{ 163341, 10, -4 },
{ 176034, 10, -4 },
{ 17136, 10, -3 },
{ 173446, 10, -4 },
{ 181374, 10, -4 },
{ 9788, 10, -3 },
{ 86951, 10, -4 },
{ 78482, 10, -4 },
{ 80751, 10, -4 },
{ 86311, 10, -4 },
{ 92511, 10, -4 },
{ 98711, 10, -4 },
{ 106541, 10, -4 }
},
y {
{ 11125, 10, -4 },
{ 42747, 10, -4 },
{ 49745, 10, -4 },
{ 42182, 10, -4 },
{ 5604, 10, -3 },
{ 47874, 10, -4 },
{ 6658, 10, -4 },
{ 33843, 10, -4 },
{ 100822, 10, -4 },
{ 35102, 10, -4 },
{ 37182, 10, -4 },
{ 27182, 10, -4 },
{ 22182, 10, -4 },
{ 27182, 10, -4 },
{ 40229, 10, -4 },
{ 42182, 10, -4 },
{ 24134, 10, -4 },
{ 37182, 10, -4 },
{ 22113, 10, -4 },
{ 32182, 10, -4 },
{ 11767, 10, -4 },
{ 47182, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 46093, 10, -4 },
{ 32113, 10, -4 },
{ 27754, 10, -4 },
{ 62, 10, -2 },
{ 4201, 10, -3 },
{ 22475, 10, -4 },
{ 11625, 10, -4 },
{ 4379, 10, -3 },
{ 49654, 10, -4 },
{ 45571, 10, -4 },
{ 51435, 10, -4 },
{ 47352, 10, -4 },
{ 53216, 10, -4 },
{ 37405, 10, -4 },
{ 49132, 10, -4 },
{ 33322, 10, -4 },
{ 39185, 10, -4 },
{ 25155, 10, -4 },
{ 40966, 10, -4 },
{ 21072, 10, -4 },
{ 36883, 10, -4 },
{ 95822, 10, -4 },
{ 100822, 10, -4 },
{ 85822, 10, -4 },
{ 18729, 10, -4 },
{ 17988, 10, -4 },
{ 31432, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 43382, 10, -4 },
{ 28034, 10, -4 },
{ 36329, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 32065, 10, -4 },
{ 38313, 10, -4 },
{ 32161, 10, -4 },
{ 33953, 10, -4 },
{ 54345, 10, -4 },
{ 48382, 10, -4 },
{ 0, 10, 0 },
{ 36876, 10, -4 },
{ 37695, 10, -4 },
{ 25636, 10, -4 },
{ 54788, 10, -4 },
{ 53969, 10, -4 },
{ 40437, 10, -4 },
{ 41256, 10, -4 },
{ 56569, 10, -4 },
{ 55749, 10, -4 },
{ 59383, 10, -4 },
{ 33769, 10, -4 },
{ 52768, 10, -4 },
{ 27154, 10, -4 },
{ 25598, 10, -4 },
{ 19142, 10, -4 },
{ 461, 10, -2 },
{ 45281, 10, -4 },
{ 20629, 10, -4 },
{ 27085, 10, -4 },
{ 31749, 10, -4 },
{ 32568, 10, -4 },
{ 92722, 10, -4 },
{ 106191, 10, -4 },
{ 103922, 10, -4 },
{ 95452, 10, -4 },
{ 85822, 10, -4 },
{ 79622, 10, -4 },
{ 85822, 10, -4 },
{ 97722, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
18,
19,
36,
36,
37,
38,
39,
40
},
aid2 {
22,
49,
50,
51,
3,
4,
26,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 115, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 13
},
{
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 "2021.05.07"
},
value binary '00000371F07E38000600000000000000000000000001800000003060
C1000000000060C10000001E02000800000F5FE1984632C8830006008802A4D248028200002102
000888014864C8083032C09195C66008658000C8C987D8CCF0CF8800000000000000D000060000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2
-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate;propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11
,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]
ester;2-propanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(8S,9S,10R,11S,13S,
14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,
16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate;propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2
-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate;propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(o
xidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenan
thren-17-yl]-2-oxidanylidene-ethyl]
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate;propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,1
1,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl]
ester;propan-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H45Cl2NO6.C3H8O/c1-33-14-12-26(39)20-24(33)8-1
1-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-2
5(10-7-23)38(18-16-36)19-17-37;1-3(2)4/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,
8,11,13,15-19,21-22H2,1-2H3;3-4H,1-2H3/t27-,28-,29-,32+,33-,34-,35-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZHRQRCLETPGRMU-AUMAHSTESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "705.3199084"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H53Cl2NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "706.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)O.CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCC
l)CCCl)O)CCC5=CC(=O)C=CC35C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)O.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC
(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=C[C@]35C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 124, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "705.3199084"
}
},
count {
heavy-atom 48,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}