annotate align-it/test_data/6mol.sdf @ 2:5f1d98674a21 draft default tip

Uploaded
author bgruening
date Sun, 20 Apr 2014 09:03:37 -0400
parents bb92d30b4f52
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1 3639
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
2 -OEChem-06261205352D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
4 25 26 0 0 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
5 3.4030 1.2327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
6 6.8950 -0.8020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
7 3.4030 -0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
8 7.3849 -1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
9 6.3850 -1.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
10 3.9030 -1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
11 2.9030 0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
12 7.8010 -0.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
13 6.8950 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
14 2.5369 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
15 6.0010 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
16 6.0010 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
17 7.8010 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
18 5.1350 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
19 4.2690 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
20 5.1350 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
21 4.2690 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
22 8.4119 0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
23 8.0101 1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
24 5.1350 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
25 8.3368 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
26 6.8878 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
27 5.1350 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
28 2.0000 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
29 2.5369 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
30 1 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
31 2 4 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
32 2 5 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
33 2 8 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
34 2 11 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
35 3 6 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
36 3 7 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
37 3 10 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
38 3 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
39 8 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
40 8 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
41 9 12 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
42 9 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
43 9 22 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
44 10 24 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
45 10 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
46 11 12 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
47 11 14 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
48 12 16 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
49 13 18 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
50 13 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
51 14 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
52 14 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
53 15 17 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
54 16 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
55 16 23 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
56 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
57 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
58 3639
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
59
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
60 > <PUBCHEM_COMPOUND_CANONICALIZED>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
61 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
62
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
63 > <PUBCHEM_CACTVS_COMPLEXITY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
64 494
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
65
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
66 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
67 7
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
68
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
69 > <PUBCHEM_CACTVS_HBOND_DONOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
70 3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
71
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
72 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
73 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
74
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
75 > <PUBCHEM_CACTVS_SUBSKEYS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
76 AAADccBjOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAACAqBUCQxwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkAJIyCcQAAAAAAYAAEIAAYAADAAAhAADAAAAAAAAAA==
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
77
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
78 > <PUBCHEM_IUPAC_OPENEYE_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
79 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
80
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
81 > <PUBCHEM_IUPAC_CAS_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
82 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
83
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
84 > <PUBCHEM_IUPAC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
85 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
86
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
87 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
88 6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
89
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
90 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
91 6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
92
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
93 > <PUBCHEM_IUPAC_INCHI>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
94 InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
95
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
96 > <PUBCHEM_IUPAC_INCHIKEY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
97 JZUFKLXOESDKRF-UHFFFAOYSA-N
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
98
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
99 > <PUBCHEM_XLOGP3>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
100 -0.1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
101
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
102 > <PUBCHEM_EXACT_MASS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
103 296.964475
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
104
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
105 > <PUBCHEM_MOLECULAR_FORMULA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
106 C7H8ClN3O4S2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
107
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
108 > <PUBCHEM_MOLECULAR_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
109 297.73912
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
110
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
111 > <PUBCHEM_OPENEYE_CAN_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
112 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
113
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
114 > <PUBCHEM_OPENEYE_ISO_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
115 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
116
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
117 > <PUBCHEM_CACTVS_TPSA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
118 135
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
119
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
120 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
121 296.964475
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
122
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
123 > <PUBCHEM_TOTAL_CHARGE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
124 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
125
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
126 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
127 17
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
128
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
129 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
130 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
131
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
132 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
133 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
134
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
135 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
136 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
137
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
138 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
139 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
140
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
141 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
142 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
143
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
144 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
145 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
146
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
147 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
148 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
149
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
150 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
151 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
152 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
153 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
154
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
155 > <PUBCHEM_BONDANNOTATIONS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
156 11 12 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
157 11 14 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
158 12 16 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
159 14 15 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
160 15 17 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
161 16 17 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
162
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
163 $$$$
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
164 3440
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
165 -OEChem-06261205352D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
166
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
167 32 33 0 0 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
168 2.0000 1.8644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
169 3.7320 2.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
170 3.6750 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
171 4.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
172 2.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
173 6.3301 0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
174 5.4641 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
175 3.7320 -1.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
176 3.7320 3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
177 3.7320 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
178 3.7320 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
179 4.5981 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
180 4.5981 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
181 2.8660 -1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
182 2.8660 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
183 2.8660 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
184 2.8660 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
185 5.4641 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
186 2.0570 -3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
187 2.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
188 3.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
189 5.1350 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
190 2.6540 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
191 2.2554 -1.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
192 4.2690 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
193 2.3291 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
194 1.4674 -3.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
195 4.2690 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
196 3.1951 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
197 2.0016 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
198 3.7304 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
199 6.8671 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
200 1 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
201 2 4 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
202 2 5 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
203 2 9 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
204 2 11 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
205 3 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
206 3 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
207 6 18 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
208 6 32 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
209 7 18 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
210 8 10 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
211 8 14 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
212 8 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
213 9 28 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
214 9 29 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
215 10 12 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
216 10 15 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
217 11 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
218 11 16 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
219 12 13 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
220 12 18 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
221 13 22 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
222 14 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
223 14 23 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
224 14 24 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
225 15 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
226 15 26 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
227 17 19 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
228 19 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
229 19 27 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
230 20 21 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
231 20 30 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
232 21 31 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
233 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
234 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
235 3440
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
236
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
237 > <PUBCHEM_COMPOUND_CANONICALIZED>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
238 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
239
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
240 > <PUBCHEM_CACTVS_COMPLEXITY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
241 481
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
242
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
243 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
244 7
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
245
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
246 > <PUBCHEM_CACTVS_HBOND_DONOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
247 3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
248
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
249 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
250 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
251
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
252 > <PUBCHEM_CACTVS_SUBSKEYS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
253 AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA==
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
254
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
255 > <PUBCHEM_IUPAC_OPENEYE_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
256 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
257
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
258 > <PUBCHEM_IUPAC_CAS_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
259 4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
260
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
261 > <PUBCHEM_IUPAC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
262 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
263
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
264 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
265 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
266
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
267 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
268 4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
269
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
270 > <PUBCHEM_IUPAC_INCHI>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
271 InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
272
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
273 > <PUBCHEM_IUPAC_INCHIKEY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
274 ZZUFCTLCJUWOSV-UHFFFAOYSA-N
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
275
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
276 > <PUBCHEM_XLOGP3>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
277 2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
278
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
279 > <PUBCHEM_EXACT_MASS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
280 330.00772
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
281
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
282 > <PUBCHEM_MOLECULAR_FORMULA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
283 C12H11ClN2O5S
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
284
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
285 > <PUBCHEM_MOLECULAR_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
286 330.74414
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
287
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
288 > <PUBCHEM_OPENEYE_CAN_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
289 C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
290
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
291 > <PUBCHEM_OPENEYE_ISO_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
292 C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
293
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
294 > <PUBCHEM_CACTVS_TPSA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
295 131
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
296
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
297 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
298 330.00772
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
299
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
300 > <PUBCHEM_TOTAL_CHARGE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
301 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
302
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
303 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
304 21
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
305
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
306 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
307 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
308
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
309 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
310 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
311
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
312 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
313 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
314
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
315 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
316 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
317
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
318 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
319 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
320
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
321 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
322 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
323
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
324 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
325 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
326
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
327 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
328 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
329 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
330 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
331
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
332 > <PUBCHEM_BONDANNOTATIONS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
333 10 12 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
334 10 15 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
335 11 13 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
336 11 16 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
337 12 13 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
338 15 16 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
339 17 19 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
340 19 20 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
341 20 21 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
342 3 17 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
343 3 21 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
344
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
345 $$$$
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
346 5770
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
347 -OEChem-06261205352D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
348
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
349 84 89 0 1 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
350 10.9540 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
351 12.3536 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
352 9.2094 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
353 7.9357 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
354 12.7071 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
355 2.6726 1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
356 16.3102 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
357 15.6031 -2.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
358 16.9356 -0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
359 8.6152 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
360 6.1621 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
361 9.2698 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
362 9.9668 0.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
363 8.2526 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
364 9.5891 -0.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
365 7.9460 1.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
366 9.6372 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
367 11.0314 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
368 10.6486 -1.1175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
369 11.3746 -0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
370 6.9679 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
371 8.3061 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
372 6.6589 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
373 7.3280 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
374 8.9114 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
375 5.6648 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
376 5.3584 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
377 11.9313 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
378 4.9832 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
379 13.0198 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
380 4.3492 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
381 3.9689 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
382 3.6498 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
383 8.5317 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
384 13.9988 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
385 14.3114 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
386 14.6650 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
387 15.6440 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
388 15.2904 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
389 2.0000 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
390 15.9566 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
391 15.9975 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
392 14.9368 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
393 17.6018 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
394 8.6937 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
395 10.5282 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
396 7.6376 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
397 8.2246 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
398 9.7750 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
399 7.3724 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
400 10.2503 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
401 9.6509 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
402 11.6444 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
403 11.0451 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
404 11.2548 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
405 11.5673 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
406 8.9201 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
407 8.3278 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
408 7.5602 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
409 6.8022 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
410 6.1611 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
411 11.8001 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
412 12.5372 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
413 12.0625 -1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
414 5.1811 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
415 4.1650 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
416 3.5554 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
417 8.0758 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
418 8.1116 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
419 8.9877 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
420 13.8984 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
421 14.4712 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
422 2.4588 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
423 1.5830 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
424 1.5412 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
425 16.5865 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
426 15.8037 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
427 15.4086 2.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
428 14.4745 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
429 14.5237 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
430 15.3991 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
431 18.0642 -0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
432 18.0149 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
433 17.1395 0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
434 19 1 1 6 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
435 1 28 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
436 20 2 1 1 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
437 2 30 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
438 3 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
439 3 34 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
440 4 25 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
441 5 30 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
442 6 33 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
443 6 40 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
444 7 38 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
445 7 42 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
446 8 39 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
447 8 43 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
448 9 41 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
449 9 44 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
450 10 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
451 10 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
452 10 22 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
453 11 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
454 11 27 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
455 11 61 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
456 12 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
457 12 14 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
458 12 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
459 12 45 1 6 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
460 13 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
461 13 18 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
462 13 46 1 6 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
463 14 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
464 14 47 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
465 14 48 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
466 15 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
467 15 25 1 1 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
468 15 49 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
469 16 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
470 16 50 1 1 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
471 17 51 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
472 17 52 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
473 18 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
474 18 53 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
475 18 54 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
476 19 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
477 19 55 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
478 20 56 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
479 21 23 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
480 22 24 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
481 22 57 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
482 22 58 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
483 23 24 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
484 23 26 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
485 24 59 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
486 24 60 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
487 26 27 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
488 26 29 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
489 27 31 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
490 28 62 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
491 28 63 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
492 28 64 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
493 29 32 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
494 29 65 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
495 30 35 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
496 31 33 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
497 31 66 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
498 32 33 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
499 32 67 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
500 34 68 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
501 34 69 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
502 34 70 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
503 35 36 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
504 35 37 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
505 36 39 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
506 36 71 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
507 37 38 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
508 37 72 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
509 38 41 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
510 39 41 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
511 40 73 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
512 40 74 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
513 40 75 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
514 42 76 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
515 42 77 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
516 42 78 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
517 43 79 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
518 43 80 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
519 43 81 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
520 44 82 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
521 44 83 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
522 44 84 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
523 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
524 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
525 5770
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
526
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
527 > <PUBCHEM_COMPOUND_CANONICALIZED>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
528 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
529
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
530 > <PUBCHEM_CACTVS_COMPLEXITY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
531 1000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
532
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
533 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
534 10
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
535
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
536 > <PUBCHEM_CACTVS_HBOND_DONOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
537 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
538
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
539 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
540 10
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
541
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
542 > <PUBCHEM_CACTVS_SUBSKEYS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
543 AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA==
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
544
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
545 > <PUBCHEM_IUPAC_OPENEYE_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
546 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
547
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
548 > <PUBCHEM_IUPAC_CAS_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
549 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
550
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
551 > <PUBCHEM_IUPAC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
552 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
553
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
554 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
555 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
556
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
557 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
558 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
559
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
560 > <PUBCHEM_IUPAC_INCHI>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
561 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
562
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
563 > <PUBCHEM_IUPAC_INCHIKEY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
564 QEVHRUUCFGRFIF-MDEJGZGSSA-N
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
565
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
566 > <PUBCHEM_XLOGP3_AA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
567 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
568
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
569 > <PUBCHEM_EXACT_MASS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
570 608.273381
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
571
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
572 > <PUBCHEM_MOLECULAR_FORMULA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
573 C33H40N2O9
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
574
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
575 > <PUBCHEM_MOLECULAR_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
576 608.6787
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
577
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
578 > <PUBCHEM_OPENEYE_CAN_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
579 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
580
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
581 > <PUBCHEM_OPENEYE_ISO_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
582 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
583
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
584 > <PUBCHEM_CACTVS_TPSA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
585 118
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
586
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
587 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
588 608.273381
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
589
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
590 > <PUBCHEM_TOTAL_CHARGE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
591 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
592
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
593 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
594 44
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
595
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
596 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
597 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
598
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
599 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
600 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
601
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
602 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
603 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
604
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
605 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
606 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
607
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
608 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
609 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
610
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
611 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
612 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
613
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
614 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
615 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
616
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
617 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
618 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
619 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
620 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
621
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
622 > <PUBCHEM_BONDANNOTATIONS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
623 19 1 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
624 11 21 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
625 11 27 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
626 12 45 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
627 13 46 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
628 15 25 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
629 16 50 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
630 20 2 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
631 21 23 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
632 23 26 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
633 26 27 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
634 26 29 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
635 27 31 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
636 29 32 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
637 31 33 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
638 32 33 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
639 35 36 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
640 35 37 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
641 36 39 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
642 37 38 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
643 38 41 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
644 39 41 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
645
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
646 $$$$
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
647 24847843
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
648 -OEChem-06261205352D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
649
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
650 109115 0 1 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
651 6.4585 3.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
652 9.9505 1.0853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
653 6.4585 1.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
654 9.4128 7.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
655 10.8123 9.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
656 7.6682 6.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
657 6.3945 8.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
658 11.1659 10.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
659 1.1314 11.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
660 14.7690 10.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
661 14.0618 7.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
662 15.3944 8.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
663 10.4405 0.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
664 9.4405 0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
665 6.9585 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
666 5.9585 1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
667 7.0739 11.6855 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
668 4.6209 10.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
669 10.8566 1.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
670 9.9505 3.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
671 5.5925 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
672 7.7286 9.7225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
673 8.4255 10.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
674 6.7114 9.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
675 8.0479 8.6855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
676 6.4048 10.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
677 8.0960 11.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
678 9.4902 10.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
679 9.1074 8.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
680 9.8334 9.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
681 5.4267 11.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
682 6.7649 12.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
683 5.7868 12.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
684 5.1176 12.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
685 7.3702 7.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
686 4.1236 12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
687 3.8172 11.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
688 10.3901 7.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
689 3.4420 12.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
690 11.4786 9.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
691 2.8080 10.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
692 2.4277 12.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
693 2.1086 11.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
694 6.9905 6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
695 12.4575 9.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
696 12.7702 8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
697 13.1238 10.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
698 14.1027 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
699 13.7492 8.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
700 0.4588 12.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
701 14.4154 9.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
702 14.4563 11.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
703 13.3956 6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
704 16.0606 9.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
705 9.0566 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
706 9.0566 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
707 10.8566 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
708 8.1906 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
709 7.3245 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
710 8.1906 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
711 7.3245 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
712 7.1525 9.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
713 8.9870 11.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
714 6.0964 9.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
715 6.6834 9.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
716 8.2338 8.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
717 5.8312 10.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
718 8.7091 11.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
719 8.1097 12.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
720 10.1032 10.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
721 9.5038 10.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
722 9.7136 8.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
723 10.0261 8.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
724 7.3789 12.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
725 6.7866 13.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
726 6.0190 13.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
727 5.2610 13.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
728 4.6198 9.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
729 10.2588 6.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
730 10.9960 7.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
731 10.5213 7.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
732 3.6399 13.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
733 2.6238 10.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
734 2.0142 13.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
735 6.5346 6.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
736 6.5704 5.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
737 7.4464 5.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
738 12.3571 8.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
739 12.9299 10.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
740 0.9176 12.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
741 0.0418 12.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
742 0.0000 11.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
743 15.0452 12.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
744 14.2625 12.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
745 13.8674 11.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
746 12.9332 7.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
747 12.9825 6.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
748 13.8579 6.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
749 16.5230 9.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
750 16.4737 10.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
751 15.5983 10.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
752 11.4674 2.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
753 11.0656 3.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
754 11.3923 1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
755 9.9434 3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
756 8.1906 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
757 8.1906 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
758 5.0555 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
759 5.5925 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
760 1 61 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
761 2 13 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
762 2 14 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
763 2 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
764 2 55 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
765 3 15 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
766 3 16 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
767 3 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
768 3 59 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
769 29 4 1 6 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
770 4 38 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
771 30 5 1 1 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
772 5 40 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
773 6 35 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
774 6 44 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
775 7 35 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
776 8 40 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
777 9 43 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
778 9 50 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
779 10 48 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
780 10 52 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
781 11 49 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
782 11 53 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
783 12 51 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
784 12 54 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
785 17 26 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
786 17 27 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
787 17 32 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
788 18 31 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
789 18 37 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
790 18 78 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
791 19 57 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
792 19104 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
793 20 56 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
794 20 57 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
795 20105 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
796 21108 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
797 21109 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
798 22 23 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
799 22 24 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
800 22 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
801 22 62 1 6 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
802 23 27 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
803 23 28 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
804 23 63 1 6 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
805 24 26 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
806 24 64 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
807 24 65 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
808 25 29 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
809 25 35 1 1 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
810 25 66 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
811 26 31 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
812 26 67 1 1 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
813 27 68 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
814 27 69 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
815 28 30 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
816 28 70 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
817 28 71 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
818 29 30 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
819 29 72 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
820 30 73 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
821 31 34 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
822 32 33 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
823 32 74 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
824 32 75 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
825 33 34 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
826 33 76 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
827 33 77 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
828 34 36 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
829 36 37 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
830 36 39 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
831 37 41 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
832 38 79 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
833 38 80 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
834 38 81 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
835 39 42 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
836 39 82 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
837 40 45 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
838 41 43 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
839 41 83 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
840 42 43 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
841 42 84 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
842 44 85 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
843 44 86 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
844 44 87 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
845 45 46 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
846 45 47 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
847 46 49 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
848 46 88 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
849 47 48 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
850 47 89 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
851 48 51 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
852 49 51 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
853 50 90 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
854 50 91 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
855 50 92 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
856 52 93 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
857 52 94 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
858 52 95 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
859 53 96 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
860 53 97 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
861 53 98 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
862 54 99 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
863 54100 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
864 54101 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
865 55 56 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
866 55 58 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
867 56 60 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
868 57102 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
869 57103 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
870 58 59 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
871 58106 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
872 59 61 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
873 60 61 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
874 60107 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
875 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
876 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
877 24847843
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
878
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
879 > <PUBCHEM_COMPOUND_CANONICALIZED>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
880 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
881
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
882 > <PUBCHEM_CACTVS_COMPLEXITY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
883 1500
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
884
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
885 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
886 17
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
887
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
888 > <PUBCHEM_CACTVS_HBOND_DONOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
889 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
890
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
891 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
892 11
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
893
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
894 > <PUBCHEM_CACTVS_SUBSKEYS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
895 AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA==
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
896
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
897 > <PUBCHEM_IUPAC_OPENEYE_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
898 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
899
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
900 > <PUBCHEM_IUPAC_CAS_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
901 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
902
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
903 > <PUBCHEM_IUPAC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
904 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
905
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
906 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
907 6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
908
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
909 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
910 6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
911
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
912 > <PUBCHEM_IUPAC_INCHI>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
913 InChI=1S/C33H40N2O9.C7H8ClN3O4S2/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-2,10-11H,3H2,(H2,9,12,13)/t18-,22+,24-,27-,28+,31+;/m1./s1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
914
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
915 > <PUBCHEM_IUPAC_INCHIKEY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
916 NJKRHQRIYAWMRO-BQTSRIDJSA-N
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
917
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
918 > <PUBCHEM_EXACT_MASS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
919 905.237856
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
920
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
921 > <PUBCHEM_MOLECULAR_FORMULA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
922 C40H48ClN5O13S2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
923
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
924 > <PUBCHEM_MOLECULAR_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
925 906.41782
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
926
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
927 > <PUBCHEM_OPENEYE_CAN_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
928 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
929
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
930 > <PUBCHEM_OPENEYE_ISO_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
931 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
932
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
933 > <PUBCHEM_CACTVS_TPSA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
934 253
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
935
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
936 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
937 905.237856
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
938
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
939 > <PUBCHEM_TOTAL_CHARGE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
940 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
941
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
942 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
943 61
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
944
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
945 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
946 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
947
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
948 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
949 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
950
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
951 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
952 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
953
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
954 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
955 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
956
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
957 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
958 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
959
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
960 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
961 2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
962
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
963 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
964 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
965
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
966 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
967 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
968 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
969 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
970
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
971 > <PUBCHEM_BONDANNOTATIONS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
972 18 31 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
973 18 37 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
974 22 62 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
975 23 63 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
976 25 35 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
977 26 67 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
978 31 34 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
979 34 36 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
980 36 37 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
981 36 39 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
982 37 41 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
983 39 42 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
984 29 4 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
985 41 43 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
986 42 43 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
987 45 46 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
988 45 47 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
989 46 49 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
990 47 48 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
991 48 51 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
992 49 51 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
993 30 5 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
994 55 56 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
995 55 58 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
996 56 60 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
997 58 59 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
998 59 61 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
999 60 61 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1001 $$$$
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1002 473727
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1003 -OEChem-06261205352D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1004
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1005 59 64 0 0 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1006 4.3062 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1007 4.3062 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1008 7.8784 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1009 7.8784 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1010 3.7226 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1011 2.9136 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1012 2.9136 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1013 5.2524 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1014 5.2524 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1015 3.9955 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1016 6.1184 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1017 6.1184 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1018 6.9844 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1019 2.0000 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1020 3.0181 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1021 6.9844 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1022 3.0170 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1023 4.6634 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1024 8.7844 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1025 8.7844 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1026 7.8668 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1027 2.7063 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1028 4.3527 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1029 9.7156 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1030 3.3742 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1031 9.7156 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1032 8.7270 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1033 6.9951 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1034 10.6594 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1035 10.6594 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1036 8.7154 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1037 6.9835 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1038 7.8437 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1039 2.3176 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1040 2.6418 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1041 2.5668 -1.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1042 3.3595 -1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1043 6.1184 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1044 6.1184 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1045 2.2522 0.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1046 1.4336 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1047 1.7478 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1048 3.6347 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1049 3.0829 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1050 2.4015 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1051 2.6029 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1052 5.2700 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1053 2.0997 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1054 4.7668 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1055 9.7084 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1056 3.1816 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1057 9.7084 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1058 9.2675 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1059 6.4618 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1060 11.1951 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1061 11.1951 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1062 9.2488 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1063 6.4430 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1064 7.8365 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1065 1 5 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1066 1 8 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1067 1 10 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1068 2 5 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1069 2 9 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1070 3 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1071 3 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1072 3 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1073 4 16 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1074 4 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1075 5 6 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1076 5 7 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1077 6 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1078 6 34 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1079 6 35 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1080 7 14 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1081 7 36 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1082 7 37 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1083 8 9 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1084 8 11 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1085 9 12 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1086 10 17 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1087 10 18 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1088 11 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1089 11 38 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1090 12 13 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1091 12 39 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1092 13 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1093 14 40 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1094 14 41 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1095 14 42 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1096 15 43 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1097 15 44 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1098 15 45 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1099 17 22 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1100 17 46 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1101 18 23 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1102 18 47 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1103 19 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1104 19 24 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1105 20 26 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1106 21 27 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1107 21 28 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1108 22 25 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1109 22 48 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1110 23 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1111 23 49 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1112 24 29 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1113 24 50 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1114 25 51 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1115 26 30 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1116 26 52 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1117 27 31 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1118 27 53 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1119 28 32 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1120 28 54 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1121 29 30 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1122 29 55 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1123 30 56 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1124 31 33 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1125 31 57 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1126 32 33 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1127 32 58 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1128 33 59 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1129 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1130 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1131 473727
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1132
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1133 > <PUBCHEM_COMPOUND_CANONICALIZED>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1134 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1135
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1136 > <PUBCHEM_CACTVS_COMPLEXITY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1137 864
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1138
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1139 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1140 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1141
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1142 > <PUBCHEM_CACTVS_HBOND_DONOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1143 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1144
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1145 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1146 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1147
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1148 > <PUBCHEM_CACTVS_SUBSKEYS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1149 AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1150
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1151 > <PUBCHEM_IUPAC_OPENEYE_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1152 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1153
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1154 > <PUBCHEM_IUPAC_CAS_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1155 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1156
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1157 > <PUBCHEM_IUPAC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1158 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1159
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1160 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1161 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1162
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1163 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1164 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1165
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1166 > <PUBCHEM_IUPAC_INCHI>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1167 InChI=1S/C29H26N4/c1-3-29(4-2)31-25-20-27-24(19-28(25)33(29)22-15-9-6-10-16-22)30-23-17-11-12-18-26(23)32(27)21-13-7-5-8-14-21/h5-20H,3-4H2,1-2H3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1168
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1169 > <PUBCHEM_IUPAC_INCHIKEY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1170 UOOUPHIKFMZJEA-UHFFFAOYSA-N
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1171
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1172 > <PUBCHEM_XLOGP3_AA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1173 6.5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1174
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1175 > <PUBCHEM_EXACT_MASS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1176 430.215747
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1177
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1178 > <PUBCHEM_MOLECULAR_FORMULA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1179 C29H26N4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1180
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1181 > <PUBCHEM_MOLECULAR_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1182 430.54354
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1183
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1184 > <PUBCHEM_OPENEYE_CAN_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1185 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1186
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1187 > <PUBCHEM_OPENEYE_ISO_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1188 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1189
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1190 > <PUBCHEM_CACTVS_TPSA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1191 31.2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1192
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1193 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1194 430.215747
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1195
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1196 > <PUBCHEM_TOTAL_CHARGE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1197 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1198
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1199 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1200 33
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1201
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1202 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1203 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1204
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1205 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1206 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1207
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1208 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1209 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1210
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1211 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1212 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1213
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1214 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1215 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1216
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1217 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1218 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1219
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1220 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1221 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1222
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1223 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1224 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1225 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1226 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1227
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1228 > <PUBCHEM_BONDANNOTATIONS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1229 10 17 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1230 10 18 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1231 11 16 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1232 12 13 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1233 13 16 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1234 17 22 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1235 18 23 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1236 19 20 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1237 19 24 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1238 20 26 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1239 21 27 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1240 21 28 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1241 22 25 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1242 23 25 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1243 24 29 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1244 26 30 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1245 27 31 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1246 28 32 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1247 29 30 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1248 31 33 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1249 32 33 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1250 8 11 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1251 8 9 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1252 9 12 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1253
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1254 $$$$
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1255 473726
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1256 -OEChem-06261205352D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1257
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1258 56 61 0 1 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1259 3.5998 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1260 3.5998 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1261 7.1720 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1262 7.1720 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1263 3.0162 -0.1891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1264 4.5460 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1265 2.2072 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1266 4.5460 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1267 2.2072 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1268 3.2892 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1269 5.4121 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1270 6.2781 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1271 5.4121 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1272 6.2781 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1273 2.3117 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1274 8.0781 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1275 2.3107 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1276 3.9570 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1277 8.0781 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1278 7.1605 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1279 2.0000 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1280 3.6464 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1281 9.0093 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1282 9.0093 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1283 2.6678 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1284 8.0207 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1285 6.2887 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1286 9.9530 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1287 9.9530 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1288 8.0091 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1289 6.2772 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1290 7.1374 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1291 1.6112 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1292 1.9354 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1293 1.8428 -0.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1294 1.7056 -1.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1295 2.5716 -1.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1296 5.4121 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1297 5.4121 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1298 2.9283 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1299 2.3765 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1300 1.6951 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1301 1.8966 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1302 4.5637 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1303 9.0021 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1304 1.3933 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1305 4.0604 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1306 9.0021 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1307 2.4752 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1308 8.5612 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1309 5.7554 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1310 10.4888 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1311 10.4888 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1312 8.5424 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1313 5.7367 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1314 7.1302 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1315 1 5 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1316 1 6 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1317 1 10 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1318 2 5 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1319 2 8 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1320 3 12 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1321 3 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1322 3 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1323 4 14 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1324 4 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1325 5 7 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1326 5 9 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1327 6 8 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1328 6 11 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1329 7 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1330 7 33 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1331 7 34 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1332 8 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1333 9 35 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1334 9 36 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1335 9 37 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1336 10 17 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1337 10 18 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1338 11 14 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1339 11 38 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1340 12 13 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1341 12 14 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1342 13 39 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1343 15 40 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1344 15 41 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1345 15 42 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1346 16 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1347 16 23 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1348 17 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1349 17 43 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1350 18 22 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1351 18 44 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1352 19 24 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1353 20 26 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1354 20 27 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1355 21 25 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1356 21 46 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1357 22 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1358 22 47 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1359 23 28 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1360 23 45 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1361 24 29 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1362 24 48 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1363 25 49 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1364 26 30 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1365 26 50 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1366 27 31 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1367 27 51 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1368 28 29 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1369 28 52 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1370 29 53 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1371 30 32 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1372 30 54 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1373 31 32 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1374 31 55 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1375 32 56 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1376 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1377 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1378 473726
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1379
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1380 > <PUBCHEM_COMPOUND_CANONICALIZED>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1381 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1382
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1383 > <PUBCHEM_CACTVS_COMPLEXITY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1384 855
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1385
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1386 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1387 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1388
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1389 > <PUBCHEM_CACTVS_HBOND_DONOR>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1390 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1391
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1392 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1393 3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1394
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1395 > <PUBCHEM_CACTVS_SUBSKEYS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1396 AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1397
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1398 > <PUBCHEM_IUPAC_OPENEYE_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1399 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1400
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1401 > <PUBCHEM_IUPAC_CAS_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1402 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1403
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1404 > <PUBCHEM_IUPAC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1405 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1406
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1407 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1408 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1409
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1410 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1411 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1412
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1413 > <PUBCHEM_IUPAC_INCHI>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1414 InChI=1S/C28H24N4/c1-3-28(2)30-24-19-26-23(18-27(24)32(28)21-14-8-5-9-15-21)29-22-16-10-11-17-25(22)31(26)20-12-6-4-7-13-20/h4-19H,3H2,1-2H3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1415
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1416 > <PUBCHEM_IUPAC_INCHIKEY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1417 YQCDIJPZZOKCLA-UHFFFAOYSA-N
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1418
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1419 > <PUBCHEM_XLOGP3_AA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1420 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1421
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1422 > <PUBCHEM_EXACT_MASS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1423 416.200097
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1424
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1425 > <PUBCHEM_MOLECULAR_FORMULA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1426 C28H24N4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1427
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1428 > <PUBCHEM_MOLECULAR_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1429 416.51696
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1430
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1431 > <PUBCHEM_OPENEYE_CAN_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1432 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1433
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1434 > <PUBCHEM_OPENEYE_ISO_SMILES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1435 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1436
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1437 > <PUBCHEM_CACTVS_TPSA>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1438 31.2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1439
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1440 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1441 416.200097
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1442
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1443 > <PUBCHEM_TOTAL_CHARGE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1444 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1445
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1446 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1447 32
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1448
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1449 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1450 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1451
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1452 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1453 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1454
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1455 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1456 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1457
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1458 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1459 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1460
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1461 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1462 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1463
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1464 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1465 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1466
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1467 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1468 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1469
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1470 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1471 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1472 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1473 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1474
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1475 > <PUBCHEM_BONDANNOTATIONS>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1476 10 17 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1477 10 18 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1478 11 14 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1479 12 13 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1480 12 14 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1481 16 19 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1482 16 23 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1483 17 21 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1484 18 22 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1485 19 24 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1486 20 26 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1487 20 27 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1488 21 25 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1489 22 25 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1490 23 28 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1491 24 29 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1492 26 30 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1493 27 31 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1494 28 29 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1495 30 32 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1496 31 32 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1497 5 9 3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1498 6 11 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1499 6 8 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1500 8 13 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1501
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1502 $$$$