化学结构的搜索必威国际app

必威国际app按化学结构搜寻

Mrv0541 37 08221314232 d 35 0 0 0 0 999 V2000型0.8654 2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 -0.6422 0.0000 C0 0 0 0 0 0 0 0 0 0 2.8173 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 -0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 -0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -1.6685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 1.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 1.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 8 2 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 13 2 0 0 0 0 23 14 1 0 0 0 0 24 9 2 0 0 0 0 24 10 1 0 0 0 0 25 11 2 0 0 0 0 25 12 1 0 0 0 0 26 15 2 0 0 0 0 26 16 1 0 0 0 0 28 17 1 0 0 0 0 28 18 1 0 0 0 0 28 23 1 0 0 0 0 29 19 1 0 0 0 0 29 24 1 0 0 0 0 29 25 1 0 0 0 0 29 27 1 0 0 0 0 30 26 1 0 0 0 0 31 1 1 0 0 0 0 31 2 1 0 0 0 0 31 27 1 0 0 0 0 32 20 1 0 0 0 0 32 21 1 0 0 0 0 32 22 1 0 0 0 0 33 27 2 0 0 0 0 34 28 1 0 0 0 0 M END

必威国际app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 - 4的大约4个结果

DBSALT000709 得分:1.0			C₂₉H₃₄Cl₂N₂O₂ Mono质量:512.199733756
DB00836 得分:1.0			C₂₉H₃₃ClN₂O₂ Mono质量:476.223056017
DB14661 得分:0.912			C₂₉H₃₃ClN₂O_3. Mono质量:492.2179706
DB13759 得分:0.704			C₂₂H₂₉N₂O Mono质量:337.227439982