Mol:COX00020
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 2477 | + | 2477 |
− | CDK 9/16/09,17:0 | + | CDK 9/16/09,17:0 |
− | + | ||
− | 59 62 0 0 0 0 0 0 0 0999 V2000 | + | 59 62 0 0 0 0 0 0 0 0999 V2000 |
− | 11.0000 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.0000 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.0000 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.0000 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.0000 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.0000 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5000 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5000 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.5878 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5878 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.5878 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5878 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.5388 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.5388 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.5388 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.5388 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.8400 -1.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8400 -1.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.0508 -1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.0508 -1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.0508 0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.0508 0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.8400 0.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8400 0.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 15.1554 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1554 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.6677 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.6677 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 15.1554 0.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1554 0.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.6677 0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.6677 0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.0826 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.0826 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.3923 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.3923 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.1077 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.1077 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.4174 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.4174 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.8923 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8923 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5826 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5826 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0826 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0826 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3923 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3923 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6077 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6077 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9174 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9174 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1900 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1900 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1900 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1900 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3800 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3800 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 15 2 0 0 0 0 | 1 15 2 0 0 0 0 | ||
2 16 2 0 0 0 0 | 2 16 2 0 0 0 0 | ||
Line 124: | Line 124: | ||
27 58 1 0 0 0 0 | 27 58 1 0 0 0 0 | ||
28 59 1 0 0 0 0 | 28 59 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Buspirone | + | NAME Buspirone |
+ | ID COX00020 | ||
+ | FORMULA C21H31N5O2 | ||
+ | EXACTMASS 385.247775261 | ||
+ | AVERAGEMASS 385.50334000000004 | ||
+ | SMILES [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1 | ||
M END | M END |
Latest revision as of 20:46, 21 February 2011
2477 CDK 9/16/09,17:0 59 62 0 0 0 0 0 0 0 0999 V2000 11.0000 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5878 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5878 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5388 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5388 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 -1.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0508 -1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0508 0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 0.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1554 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6677 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1554 0.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6677 0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0826 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1077 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4174 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 S SKP 6 NAME Buspirone ID COX00020 FORMULA C21H31N5O2 EXACTMASS 385.247775261 AVERAGEMASS 385.50334000000004 SMILES [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1 M END