化学结构搜索

按化学结构搜索

Mrv1909 08112015182 d 999 V2000型40 0 0 0 0 -3.2758 2.0915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 3.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 3.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 4.4047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 3.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 2.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 3.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 2.7586 0.0000 C0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 1.1294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6598 1.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 2.1452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -1.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -2.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 2.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 3.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 2.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 2.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 2.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 -3.5808 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -3.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -4.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -2.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 22 1 0 0 0 0 25 15 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 2 0 0 0 0 30 28 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 34 15 2 0 0 0 0 12 35 1 6 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 M END

搜索选项

相似

子结构

确切的

相似度阈值

最小的重量

最大重量

最大的结果

负载的例子 MarvinJS教程

结果1 - 13大约13个结果

DBSALT002961 得分:1.0			C₁₉H₃₃N₅O₁₄P₂ 单体质量:617.149924759
DB00300 得分:0.995			C₁₉H_30.N₅O₁₀P 单体质量:519.173029184
DBSALT000172 得分:0.966			C₂₃H₃₄N₅O₁₄P 单体质量:635.183987333
DBSALT002960 得分:0.966			C₂₃H₃₄N₅O₁₄P 单体质量:635.183987793
DBSALT002962 得分:0.957			C₂₃H₃₆N₅O₁₄P 单体质量:637.199637857
DB00718 得分:0.853			C_20.H₃₂N₅O₈P 单体质量:501.198849537
DBSALT002740 得分:0.81			C₉H₁₆N₅O₅P 单体质量:305.088905633
DB14126 得分:0.81			C₉H₁₄N₅O₄P 单体质量:287.078340473
DB14925 得分:0.786			C₂₈H₅₂N₅O₅P 单体质量:569.370606792
DB05020 得分:0.777			C₂₂H₃₄N₅O₈P 单体质量:527.214500073
DB02222 得分:0.773			C₉H₁₃N₆O₄P 单体质量:300.073589446
DB13868 得分:0.735			C₈H₁₂N₅O₄P 单体质量:273.062690409
DB08843 得分:0.701			C₈H₁₃N₆O₄P 单体质量:288.073589921