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October 24, 2018 17:42
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| Clozapine | |
| RDKit 3D | |
| 42 45 0 0 0 0 0 0 0 0999 V2000 | |
| -3.8764 -2.9678 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7465 -2.2072 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2933 -1.0202 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9696 -0.5787 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0886 -1.3636 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5599 -2.5565 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7130 -1.1395 -0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1226 0.0198 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8312 1.3424 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9277 1.6428 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5984 0.6754 1.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4290 2.9586 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8824 3.9382 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8266 3.6183 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3027 2.3269 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2792 0.0224 -0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0715 0.9853 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2094 0.2859 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1760 -0.4102 0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4952 -1.0129 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9797 -1.2426 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9275 -1.4059 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4255 -4.4353 -1.0202 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.7733 -2.5271 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9902 -0.4290 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8705 -3.1709 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3311 1.0770 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2763 3.2267 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2949 4.9440 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4064 4.3703 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5291 2.0838 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4928 1.7416 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4384 1.5049 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7532 -0.4201 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7494 1.0334 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6395 -0.3221 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9763 -1.9515 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8077 -1.9709 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5813 -1.6648 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2855 -2.2092 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4353 -0.9377 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7089 -1.8541 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 2 0 | |
| 8 9 1 0 | |
| 9 10 2 0 | |
| 10 11 1 0 | |
| 10 12 1 0 | |
| 12 13 2 0 | |
| 13 14 1 0 | |
| 14 15 2 0 | |
| 8 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 19 22 1 0 | |
| 1 23 1 0 | |
| 6 1 1 0 | |
| 15 9 1 0 | |
| 21 16 1 0 | |
| 11 4 1 0 | |
| 2 24 1 0 | |
| 3 25 1 0 | |
| 6 26 1 0 | |
| 11 27 1 0 | |
| 12 28 1 0 | |
| 13 29 1 0 | |
| 14 30 1 0 | |
| 15 31 1 0 | |
| 17 32 1 0 | |
| 17 33 1 0 | |
| 18 34 1 0 | |
| 18 35 1 0 | |
| 20 36 1 0 | |
| 20 37 1 0 | |
| 21 38 1 0 | |
| 21 39 1 0 | |
| 22 40 1 0 | |
| 22 41 1 0 | |
| 22 42 1 0 | |
| M END | |
| > <hERG> (1) | |
| 6.7199999999999998 | |
| $$$$ | |
| Cocaine | |
| RDKit 3D | |
| 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| -1.3970 -0.7369 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1324 -1.6661 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -3.1387 -0.8040 -0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3740 0.4336 0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -1.5561 0.6557 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5222 0.1197 1.3849 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -0.5588 -1.0663 1.1644 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 0.6311 -0.6002 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7541 -1.3433 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9062 -0.7150 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8305 0.5583 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9432 1.1011 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1343 0.3789 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2185 -0.8859 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1087 -1.4318 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8299 -2.3949 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2207 -2.1895 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7741 1.3071 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0070 1.2205 2.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0890 2.4763 1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4129 3.6197 1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3121 -0.5728 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -2.5794 -2.5226 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0391 1.2810 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1093 1.2953 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5920 1.1395 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2326 -0.1682 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2621 -1.4588 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9157 1.1422 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8819 2.0895 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.9998 0.8039 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1484 -1.4474 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1851 -2.4189 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8288 -2.8048 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4616 -2.8487 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6821 3.7749 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7327 4.4946 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6703 3.5096 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8322 -1.5191 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0225 0.0789 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0831 -0.1177 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 4 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 11 12 1 0 | |
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| 20 21 1 0 | |
| 3 22 1 0 | |
| 5 1 1 0 | |
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| 17 2 1 0 | |
| 1 23 1 0 | |
| 1 24 1 0 | |
| 2 25 1 6 | |
| 4 26 1 1 | |
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| 6 29 1 1 | |
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| 11 31 1 0 | |
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| 21 38 1 0 | |
| 21 39 1 0 | |
| 21 40 1 0 | |
| 22 41 1 0 | |
| 22 42 1 0 | |
| 22 43 1 0 | |
| M END | |
| > <hERG> (2) | |
| 5.1399999999999997 | |
| $$$$ | |
| Fexofenadine | |
| RDKit 3D | |
| 76 79 0 0 0 0 0 0 0 0999 V2000 | |
| -2.4311 -0.0960 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5699 0.5434 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2900 0.4453 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8401 0.8557 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8442 -0.0175 -0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3589 -0.7893 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3878 0.7273 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6307 -0.1588 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9281 -1.0139 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1702 -1.9077 -1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 4.4627 -1.1242 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9851 -0.4782 -2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1709 0.2635 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8774 0.3843 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3467 -0.2693 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1618 -1.0089 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.1816 1.1891 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.6832 1.8003 -1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.9556 2.3728 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.3136 0.2691 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.9351 -0.5352 -0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.6001 0.3725 1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0043 -2.7869 0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0221 0.1873 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0338 1.0935 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3081 2.3955 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.2019 3.2281 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.8355 2.7787 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.5742 1.4983 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.6800 0.6649 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4838 -1.2826 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7952 -2.3419 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2771 -3.6547 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4637 -3.9369 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.1751 -2.9059 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.6919 -1.5978 1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0274 0.6042 2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9513 0.6912 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8217 -0.8191 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4657 1.6197 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9411 1.1306 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4771 -0.5542 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7200 1.8941 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6615 0.8565 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5575 -1.1310 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7758 -1.7150 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2517 1.3512 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6072 1.4137 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4816 0.5032 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5260 -0.7975 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.5213 0.7372 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8528 -0.2139 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7876 -1.4985 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8590 1.0316 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.9684 2.5238 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.6356 2.3255 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1750 3.0455 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8728 2.9605 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -6.4923 -0.3277 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8740 -2.1851 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7222 -4.4588 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8355 -4.9568 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.1081 -3.1138 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.2738 -0.8030 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8790 -0.1890 3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 14 15 1 0 | |
| 15 16 2 0 | |
| 14 17 1 0 | |
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| 17 19 1 0 | |
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| 20 21 2 0 | |
| 20 22 1 0 | |
| 10 23 1 0 | |
| 2 24 1 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 26 27 1 0 | |
| 27 28 2 0 | |
| 28 29 1 0 | |
| 29 30 2 0 | |
| 24 31 1 0 | |
| 31 32 2 0 | |
| 32 33 1 0 | |
| 33 34 2 0 | |
| 34 35 1 0 | |
| 35 36 2 0 | |
| 24 37 1 0 | |
| 6 1 1 0 | |
| 16 11 1 0 | |
| 30 25 1 0 | |
| 36 31 1 0 | |
| 1 38 1 0 | |
| 1 39 1 0 | |
| 2 40 1 0 | |
| 3 41 1 0 | |
| 3 42 1 0 | |
| 4 43 1 0 | |
| 4 44 1 0 | |
| 6 45 1 0 | |
| 6 46 1 0 | |
| 7 47 1 0 | |
| 7 48 1 0 | |
| 8 49 1 0 | |
| 8 50 1 0 | |
| 9 51 1 0 | |
| 9 52 1 0 | |
| 10 53 1 6 | |
| 12 54 1 0 | |
| 13 55 1 0 | |
| 15 56 1 0 | |
| 16 57 1 0 | |
| 18 58 1 0 | |
| 18 59 1 0 | |
| 18 60 1 0 | |
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| 22 64 1 0 | |
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| 30 70 1 0 | |
| 32 71 1 0 | |
| 33 72 1 0 | |
| 34 73 1 0 | |
| 35 74 1 0 | |
| 36 75 1 0 | |
| 37 76 1 0 | |
| M END | |
| > <hERG> (3) | |
| 4.8799999999999999 | |
| $$$$ | |
| Norastemizole | |
| RDKit 3D | |
| 45 48 0 0 0 0 0 0 0 0999 V2000 | |
| -3.3160 0.7713 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7553 0.2706 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -4.1139 -1.9643 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9174 -1.2519 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2845 -0.2742 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1161 0.3628 1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2626 1.0223 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2047 2.3238 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7754 2.5519 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3587 1.3591 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7041 0.3925 -0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0079 -1.0285 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2755 -1.3518 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3737 -1.0843 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5398 -1.3951 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6062 -1.9801 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5286 -2.2626 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3637 -1.9521 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7247 -2.2807 2.3327 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3884 1.3157 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8205 2.5377 -2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2501 3.7452 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -3.2246 1.7057 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3891 0.8256 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1483 0.4741 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8100 -1.4536 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7720 -2.8756 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7987 -2.2823 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1821 -1.9929 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2439 -0.7095 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9558 -0.8506 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4637 1.0151 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1779 -1.5914 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0803 -1.3332 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5418 -0.6257 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6215 -1.1828 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3748 -2.7221 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3143 -2.1803 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8432 0.3834 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6202 2.5460 -3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6061 4.6810 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7768 4.7004 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 2 0 | |
| 15 16 1 0 | |
| 16 17 2 0 | |
| 17 18 1 0 | |
| 18 19 2 0 | |
| 17 20 1 0 | |
| 11 21 1 0 | |
| 21 22 2 0 | |
| 22 23 1 0 | |
| 23 24 2 0 | |
| 6 1 1 0 | |
| 12 8 1 0 | |
| 19 14 1 0 | |
| 24 10 1 0 | |
| 1 25 1 0 | |
| 1 26 1 0 | |
| 2 27 1 0 | |
| 2 28 1 0 | |
| 3 29 1 0 | |
| 4 30 1 0 | |
| 4 31 1 0 | |
| 5 32 1 0 | |
| 5 33 1 0 | |
| 6 34 1 0 | |
| 7 35 1 0 | |
| 13 36 1 0 | |
| 13 37 1 0 | |
| 15 38 1 0 | |
| 16 39 1 0 | |
| 18 40 1 0 | |
| 19 41 1 0 | |
| 21 42 1 0 | |
| 22 43 1 0 | |
| 23 44 1 0 | |
| 24 45 1 0 | |
| M END | |
| > <hERG> (4) | |
| 7.5499999999999998 | |
| $$$$ | |
| Risperidone | |
| RDKit 3D | |
| 57 61 0 0 0 0 0 0 0 0999 V2000 | |
| -7.7070 0.8031 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3295 0.2692 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8367 0.4510 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0084 -0.0183 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4810 -0.1288 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9714 0.0086 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7357 -0.4106 -2.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3936 -0.6094 -1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7942 -0.4954 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6512 -0.1115 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1414 0.1247 1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3377 -0.7368 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5380 0.5774 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9117 0.3633 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2200 -0.2494 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6453 0.0282 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6125 0.1836 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1525 1.3263 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6523 1.6144 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0379 0.3531 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3723 1.2861 1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7422 1.1783 2.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2236 0.1924 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1782 -0.3713 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4557 -1.4171 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7854 -1.8423 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8013 -1.2406 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.5526 -0.2031 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.0594 -1.6755 0.0566 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6529 -0.9490 -3.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.7883 0.7211 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4451 1.8655 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.5919 -0.7935 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.8851 0.7959 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5331 -0.0606 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6081 1.5159 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.1239 0.4751 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3821 -1.0071 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2561 -1.2694 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8949 -1.4167 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7014 1.0938 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9236 1.2414 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0913 -1.3342 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5246 0.0900 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6438 0.9437 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9663 -0.7840 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5553 -0.7489 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6970 2.2566 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3991 1.0553 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3401 2.1230 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4569 2.3101 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6671 -1.8869 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.0364 -2.6477 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.3419 0.2624 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5736 -0.7931 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0016 -0.3146 -3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8355 -1.9933 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 5 7 2 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 9 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 17 20 1 0 | |
| 20 21 2 0 | |
| 21 22 1 0 | |
| 22 23 1 0 | |
| 23 24 2 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 26 27 1 0 | |
| 27 28 2 0 | |
| 27 29 1 0 | |
| 8 30 1 0 | |
| 6 1 1 0 | |
| 19 14 1 0 | |
| 24 20 1 0 | |
| 10 4 1 0 | |
| 28 23 1 0 | |
| 1 31 1 0 | |
| 1 32 1 0 | |
| 2 33 1 0 | |
| 2 34 1 0 | |
| 3 35 1 0 | |
| 3 36 1 0 | |
| 6 37 1 0 | |
| 6 38 1 0 | |
| 12 39 1 0 | |
| 12 40 1 0 | |
| 13 41 1 0 | |
| 13 42 1 0 | |
| 15 43 1 0 | |
| 15 44 1 0 | |
| 16 45 1 0 | |
| 16 46 1 0 | |
| 17 47 1 0 | |
| 18 48 1 0 | |
| 18 49 1 0 | |
| 19 50 1 0 | |
| 19 51 1 0 | |
| 25 52 1 0 | |
| 26 53 1 0 | |
| 28 54 1 0 | |
| 30 55 1 0 | |
| 30 56 1 0 | |
| 30 57 1 0 | |
| M END | |
| > <hERG> (5) | |
| 6.79 | |
| $$$$ | |
| Ziprasidone | |
| RDKit 3D | |
| 49 53 0 0 0 0 0 0 0 0999 V2000 | |
| -3.6696 0.0925 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0216 -1.0466 -0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2004 -0.8851 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0839 -1.9480 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1500 -1.9952 -0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8439 -1.6164 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3654 -1.8699 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0474 -1.1682 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1337 -1.3508 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4535 -0.6200 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6498 0.2704 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8726 0.9077 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8952 0.6829 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7537 -0.1704 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5222 -0.8216 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3553 -1.8855 -3.0235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0066 1.4341 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7719 2.1829 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3390 1.8872 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5678 2.9350 1.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3256 0.7683 -1.8046 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2858 2.0959 -1.9638 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2461 1.8144 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7955 0.6400 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4839 0.1989 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5532 0.9385 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9603 2.1125 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3171 2.5682 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7392 0.1116 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8439 -0.9721 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5570 -2.9364 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5419 -1.8206 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4071 -2.1945 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6833 -0.5535 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7985 -1.6943 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5596 -2.9271 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7678 -0.1099 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4859 -1.4635 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7324 -1.0217 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3513 -2.4246 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8741 0.4742 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.5603 -0.3318 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8855 1.4571 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7475 2.8057 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3564 1.4352 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1884 -0.7291 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.0711 0.5860 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.7945 2.6786 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.6431 3.4792 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 5 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 11 12 1 0 | |
| 12 13 2 0 | |
| 13 14 1 0 | |
| 14 15 2 0 | |
| 15 16 1 0 | |
| 13 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 18 20 2 0 | |
| 1 21 2 0 | |
| 21 22 1 0 | |
| 22 23 1 0 | |
| 23 24 2 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 26 27 1 0 | |
| 27 28 2 0 | |
| 24 1 1 0 | |
| 7 2 1 0 | |
| 15 10 1 0 | |
| 28 23 1 0 | |
| 19 12 1 0 | |
| 3 29 1 0 | |
| 3 30 1 0 | |
| 4 31 1 0 | |
| 4 32 1 0 | |
| 6 33 1 0 | |
| 6 34 1 0 | |
| 7 35 1 0 | |
| 7 36 1 0 | |
| 8 37 1 0 | |
| 8 38 1 0 | |
| 9 39 1 0 | |
| 9 40 1 0 | |
| 11 41 1 0 | |
| 14 42 1 0 | |
| 17 43 1 0 | |
| 19 44 1 0 | |
| 19 45 1 0 | |
| 25 46 1 0 | |
| 26 47 1 0 | |
| 27 48 1 0 | |
| 28 49 1 0 | |
| M END | |
| > <hERG> (6) | |
| 6.8200000000000003 | |
| $$$$ |
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| Amitriptyline | |
| RDKit 3D | |
| 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| -0.6289 -2.0801 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8516 -1.1879 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0221 0.2490 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1798 0.7530 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5973 0.1549 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9705 -1.0692 -2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5952 -1.5591 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7222 0.6923 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4169 1.7891 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0111 2.3668 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9076 1.8490 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0466 1.1311 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2701 0.8681 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4528 1.1270 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7701 0.8469 0.9781 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8070 0.8639 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1073 1.8069 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9367 -1.6707 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7741 -3.0315 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5349 -3.9165 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4655 -3.4453 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6903 -1.8936 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8768 -0.8559 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2662 -2.3610 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1594 -0.7678 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0695 0.2425 -3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2798 2.1812 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5548 3.2125 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6207 2.3027 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1725 2.1741 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3179 1.5368 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3412 -0.1520 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3191 0.4703 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4155 2.1584 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6013 0.1071 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7841 0.6136 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8848 1.8407 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4159 1.7302 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0996 2.8403 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -1.1260 -0.9861 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8340 -3.4001 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4076 -4.9766 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2894 -4.1510 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 2 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
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| 8 9 2 0 | |
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| 10 11 2 0 | |
| 3 12 2 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
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| 15 16 1 0 | |
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| 2 18 1 0 | |
| 18 19 2 0 | |
| 19 20 1 0 | |
| 20 21 2 0 | |
| 7 1 1 0 | |
| 21 1 1 0 | |
| 11 4 1 0 | |
| 6 22 1 0 | |
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| 17 39 1 0 | |
| 17 40 1 0 | |
| 18 41 1 0 | |
| 19 42 1 0 | |
| 20 43 1 0 | |
| 21 44 1 0 | |
| M END | |
| > <hERG> (1) | |
| 5 | |
| $$$$ | |
| Astemizole | |
| RDKit 3D | |
| 65 69 0 0 0 0 0 0 0 0999 V2000 | |
| -6.3765 -3.5837 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0099 -4.4672 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9519 -4.1627 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2627 -2.9530 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -5.7027 -2.3710 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7864 -1.0160 -0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8175 0.2011 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9305 1.1340 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9386 1.7060 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9612 2.5752 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9735 2.8799 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9821 2.3332 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9609 1.4628 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.9540 3.7159 0.4028 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9111 -1.3075 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2059 -2.4450 1.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9135 -0.4715 1.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6632 -0.5514 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1310 0.7492 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1757 0.6200 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1148 -0.4826 1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6436 -1.5471 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1511 -1.7955 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5020 -0.0711 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7503 0.7200 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2016 1.1126 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6620 2.3305 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0089 2.6804 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.4636 0.6051 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1145 0.2515 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2019 2.2880 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.1662 1.4466 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.2059 -3.8397 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5519 -5.4012 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6621 -4.8420 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0008 -1.6870 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9229 -0.1016 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8586 0.7218 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1491 1.4716 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9741 3.0124 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.7836 2.5882 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9784 1.0429 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6772 -0.6646 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9130 -0.6147 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5375 1.5921 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6423 0.9944 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6598 0.4393 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6943 1.5777 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1905 -2.4708 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8260 -1.3092 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0354 -2.0859 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1673 -2.6477 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8425 0.5237 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1402 -0.9650 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4574 0.1328 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1344 1.6271 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9791 3.0160 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3554 3.6303 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.1319 -0.0941 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7825 -0.7052 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.9262 1.2813 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.2654 0.4974 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.1333 1.9567 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 2 0 | |
| 10 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 12 15 1 0 | |
| 7 16 1 0 | |
| 16 17 2 0 | |
| 16 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 22 23 1 0 | |
| 23 24 1 0 | |
| 22 25 1 0 | |
| 25 26 1 0 | |
| 26 27 1 0 | |
| 27 28 2 0 | |
| 28 29 1 0 | |
| 29 30 2 0 | |
| 30 31 1 0 | |
| 31 32 2 0 | |
| 30 33 1 0 | |
| 33 34 1 0 | |
| 6 1 1 0 | |
| 14 9 1 0 | |
| 24 19 1 0 | |
| 32 27 1 0 | |
| 17 4 1 0 | |
| 1 35 1 0 | |
| 2 36 1 0 | |
| 3 37 1 0 | |
| 6 38 1 0 | |
| 8 39 1 0 | |
| 8 40 1 0 | |
| 10 41 1 0 | |
| 11 42 1 0 | |
| 13 43 1 0 | |
| 14 44 1 0 | |
| 18 45 1 0 | |
| 19 46 1 0 | |
| 20 47 1 0 | |
| 20 48 1 0 | |
| 21 49 1 0 | |
| 21 50 1 0 | |
| 23 51 1 0 | |
| 23 52 1 0 | |
| 24 53 1 0 | |
| 24 54 1 0 | |
| 25 55 1 0 | |
| 25 56 1 0 | |
| 26 57 1 0 | |
| 26 58 1 0 | |
| 28 59 1 0 | |
| 29 60 1 0 | |
| 31 61 1 0 | |
| 32 62 1 0 | |
| 34 63 1 0 | |
| 34 64 1 0 | |
| 34 65 1 0 | |
| M END | |
| > <hERG> (2) | |
| 9.0399999999999991 | |
| $$$$ | |
| Azimilide | |
| RDKit 3D | |
| 60 63 0 0 0 0 0 0 0 0999 V2000 | |
| 10.4803 -0.4100 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.5440 -1.0997 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.4078 -1.1885 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.1975 -0.5898 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.1578 0.1006 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2917 0.1912 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0146 -0.6861 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7421 -1.2801 -2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3830 -1.0069 -2.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8946 -0.2598 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8868 -0.0652 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5885 0.2957 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3408 0.9777 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0809 1.4660 0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8588 2.3553 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3521 2.4851 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1404 1.7304 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8694 1.0447 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7100 0.2072 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5500 1.5453 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1293 0.3737 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6424 0.2065 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0377 -0.1964 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4537 -0.4937 -1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3360 0.6792 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.8234 0.2675 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.1655 -0.5154 0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.0177 -1.3150 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9646 -1.6551 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.3423 -1.3439 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3069 3.1536 2.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.8766 -0.3009 2.6687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.4709 -1.5705 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.4849 -1.7330 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2369 0.5776 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2352 0.7309 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4359 -1.8447 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8264 -1.3186 -3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8512 0.1167 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1845 1.8847 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3441 3.3155 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0803 2.4696 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6579 1.3693 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6187 -0.5566 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9232 0.5277 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9754 -0.5602 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1370 1.1404 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7468 0.5963 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4514 -1.0749 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1190 1.2738 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1716 1.3286 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.4471 1.1688 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.0480 -0.2981 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5224 -0.7321 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3504 -2.2388 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1525 -2.2368 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4324 -2.3286 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.6596 -1.8431 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.1861 -0.7266 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.1574 -2.1107 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 4 7 1 0 | |
| 7 8 2 0 | |
| 8 9 1 0 | |
| 9 10 2 0 | |
| 10 11 1 0 | |
| 10 12 1 0 | |
| 12 13 2 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 18 19 2 0 | |
| 17 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 22 23 1 0 | |
| 23 24 1 0 | |
| 24 25 1 0 | |
| 25 26 1 0 | |
| 26 27 1 0 | |
| 27 28 1 0 | |
| 28 29 1 0 | |
| 27 30 1 0 | |
| 16 31 2 0 | |
| 1 32 1 0 | |
| 6 1 1 0 | |
| 11 7 1 0 | |
| 18 14 1 0 | |
| 29 24 1 0 | |
| 2 33 1 0 | |
| 3 34 1 0 | |
| 5 35 1 0 | |
| 6 36 1 0 | |
| 8 37 1 0 | |
| 9 38 1 0 | |
| 12 39 1 0 | |
| 15 40 1 0 | |
| 15 41 1 0 | |
| 20 42 1 0 | |
| 20 43 1 0 | |
| 21 44 1 0 | |
| 21 45 1 0 | |
| 22 46 1 0 | |
| 22 47 1 0 | |
| 23 48 1 0 | |
| 23 49 1 0 | |
| 25 50 1 0 | |
| 25 51 1 0 | |
| 26 52 1 0 | |
| 26 53 1 0 | |
| 28 54 1 0 | |
| 28 55 1 0 | |
| 29 56 1 0 | |
| 29 57 1 0 | |
| 30 58 1 0 | |
| 30 59 1 0 | |
| 30 60 1 0 | |
| M END | |
| > <hERG> (3) | |
| 6.25 | |
| $$$$ | |
| Bepridil | |
| RDKit 3D | |
| 61 63 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5238 -2.7348 -2.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9907 -1.6456 -3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1881 -0.7257 -2.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6998 -1.6537 -1.7564 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8508 -2.4862 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0211 -1.0430 -0.5832 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 0.6259 0.2643 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9919 0.0807 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5482 1.2718 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0106 1.0135 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1238 -0.0764 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6715 2.3025 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4676 -0.7909 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3044 -0.3645 0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5906 -1.2955 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5024 -2.6851 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7908 -3.5664 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1691 -3.0750 3.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2547 -1.7021 3.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9658 -0.8280 2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4686 0.4679 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0318 1.8658 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3709 2.3948 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9744 3.6857 -2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2405 4.4626 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9031 3.9516 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2992 2.6620 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6139 -2.6820 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2663 -3.7234 -3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7973 -1.1133 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3434 -2.0936 -4.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3782 -0.2356 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8535 0.0420 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5564 -1.9827 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5457 -3.4270 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0466 -1.7913 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0628 0.5644 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5602 1.0792 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9693 1.5737 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4933 2.0724 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5444 0.6567 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1719 -0.2513 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5864 0.2050 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7111 -1.0255 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7251 2.1314 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1747 2.6931 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6305 3.0749 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9075 -1.6702 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4826 -0.0077 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2163 -3.1230 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7158 -4.6386 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3894 -3.7594 4.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5374 -1.3056 4.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0148 0.2416 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1964 0.5786 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0085 -0.0145 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9431 1.8031 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2392 4.0860 -3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9331 5.4673 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3322 4.5564 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0270 2.2685 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 4 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 10 12 1 0 | |
| 6 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 2 0 | |
| 16 17 1 0 | |
| 17 18 2 0 | |
| 18 19 1 0 | |
| 19 20 2 0 | |
| 14 21 1 0 | |
| 21 22 1 0 | |
| 22 23 2 0 | |
| 23 24 1 0 | |
| 24 25 2 0 | |
| 25 26 1 0 | |
| 26 27 2 0 | |
| 5 1 1 0 | |
| 20 15 1 0 | |
| 27 22 1 0 | |
| 1 28 1 0 | |
| 1 29 1 0 | |
| 2 30 1 0 | |
| 2 31 1 0 | |
| 3 32 1 0 | |
| 3 33 1 0 | |
| 5 34 1 0 | |
| 5 35 1 0 | |
| 6 36 1 1 | |
| 7 37 1 0 | |
| 7 38 1 0 | |
| 9 39 1 0 | |
| 9 40 1 0 | |
| 10 41 1 0 | |
| 11 42 1 0 | |
| 11 43 1 0 | |
| 11 44 1 0 | |
| 12 45 1 0 | |
| 12 46 1 0 | |
| 12 47 1 0 | |
| 13 48 1 0 | |
| 13 49 1 0 | |
| 16 50 1 0 | |
| 17 51 1 0 | |
| 18 52 1 0 | |
| 19 53 1 0 | |
| 20 54 1 0 | |
| 21 55 1 0 | |
| 21 56 1 0 | |
| 23 57 1 0 | |
| 24 58 1 0 | |
| 25 59 1 0 | |
| 26 60 1 0 | |
| 27 61 1 0 | |
| M END | |
| > <hERG> (4) | |
| 6.2599999999999998 | |
| $$$$ | |
| Chlorpromazine | |
| RDKit 3D | |
| 45 46 0 0 0 0 0 0 0 0999 V2000 | |
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| -3.8316 -3.0368 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2727 -1.9275 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3631 -0.9758 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9742 -1.1220 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5671 -2.2603 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0429 -0.1627 0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3805 1.1059 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7166 1.4579 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0959 0.3665 0.8571 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0394 2.7206 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0515 3.6631 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7348 3.3420 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4051 2.0910 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5077 4.4945 1.9283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3896 -0.5556 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1045 -0.1397 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5389 -0.6774 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3961 -0.2203 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6165 -1.0320 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7616 1.1928 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1108 -4.0606 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5439 -3.7614 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3416 -1.8043 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5228 -2.4495 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0747 2.9741 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3168 4.6314 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6449 1.9163 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4957 -1.6352 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8964 -0.1392 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0964 0.9487 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5591 -0.5234 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4710 -1.7734 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9819 -0.4151 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2463 -0.7206 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2068 -0.9593 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3698 -2.0858 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3979 1.5096 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8793 1.8383 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3001 1.3874 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7367 -0.6582 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2355 1.0388 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0237 -0.1361 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9959 -0.2445 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 9 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 13 15 1 0 | |
| 7 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 19 21 1 0 | |
| 6 1 1 0 | |
| 14 8 1 0 | |
| 10 4 1 0 | |
| 1 23 1 0 | |
| 2 24 1 0 | |
| 3 25 1 0 | |
| 6 26 1 0 | |
| 11 27 1 0 | |
| 12 28 1 0 | |
| 14 29 1 0 | |
| 16 30 1 0 | |
| 16 31 1 0 | |
| 17 32 1 0 | |
| 17 33 1 0 | |
| 18 34 1 0 | |
| 18 35 1 0 | |
| 20 36 1 0 | |
| 20 37 1 0 | |
| 20 38 1 0 | |
| 21 39 1 0 | |
| 21 40 1 0 | |
| 21 41 1 0 | |
| 22 42 1 0 | |
| 22 43 1 0 | |
| 22 44 1 0 | |
| 22 45 1 0 | |
| M END | |
| > <hERG> (5) | |
| 5.8300000000000001 | |
| $$$$ | |
| Cisapride | |
| RDKit 3D | |
| 61 63 0 0 0 0 0 0 0 0999 V2000 | |
| 4.4766 2.4498 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6883 2.7110 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3801 1.7044 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8530 0.4094 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.9539 1.1569 -1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.9543 -2.9141 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7646 -2.2400 0.7639 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5964 -3.1318 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7537 -2.4124 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6794 -1.0931 0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 0.3609 -0.1408 0.7185 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 1.4976 -0.9424 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9521 0.7348 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1009 1.7936 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0103 -0.4946 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7943 -0.0374 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1175 0.5782 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9935 0.8028 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.2472 1.3726 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.6465 1.7724 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.7906 1.5041 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5215 0.9310 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6457 0.6856 -1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0115 1.1058 -3.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -2.4543 -0.1195 2.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1972 3.9496 -1.2406 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9436 3.2464 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3238 1.9331 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4126 -0.3497 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9971 0.9434 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6873 -2.2299 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2111 -3.1000 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3785 -1.2757 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0814 -2.8860 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8720 -3.0116 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9898 -3.9387 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6332 -3.7670 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6365 -3.8055 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0565 -2.2300 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5187 -3.0682 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3624 -1.3080 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0913 0.4876 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3981 -0.3192 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2271 -1.1136 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3294 2.3148 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6874 1.4237 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7011 2.5090 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3467 -0.3500 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6988 0.5217 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1482 1.7497 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1775 0.8713 -3.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8884 0.5566 -3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1738 2.1879 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.4074 2.6099 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.0343 2.8442 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 15 17 1 0 | |
| 17 18 1 0 | |
| 14 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 2 0 | |
| 22 23 1 0 | |
| 23 24 2 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 26 27 1 0 | |
| 27 28 1 0 | |
| 24 29 1 0 | |
| 23 30 1 0 | |
| 20 31 2 0 | |
| 2 32 1 0 | |
| 6 1 1 0 | |
| 16 11 1 0 | |
| 26 21 1 0 | |
| 1 33 1 0 | |
| 3 34 1 0 | |
| 4 35 1 0 | |
| 6 36 1 0 | |
| 8 37 1 0 | |
| 8 38 1 0 | |
| 9 39 1 0 | |
| 9 40 1 0 | |
| 10 41 1 0 | |
| 10 42 1 0 | |
| 12 43 1 0 | |
| 12 44 1 0 | |
| 13 45 1 0 | |
| 13 46 1 0 | |
| 14 47 1 6 | |
| 15 48 1 1 | |
| 16 49 1 0 | |
| 16 50 1 0 | |
| 18 51 1 0 | |
| 18 52 1 0 | |
| 18 53 1 0 | |
| 19 54 1 0 | |
| 22 55 1 0 | |
| 25 56 1 0 | |
| 28 57 1 0 | |
| 28 58 1 0 | |
| 28 59 1 0 | |
| 29 60 1 0 | |
| 29 61 1 0 | |
| M END | |
| > <hERG> (6) | |
| 8.1899999999999995 | |
| $$$$ | |
| Diltiazem | |
| RDKit 3D | |
| 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| -1.9787 0.7800 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9642 1.6489 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4984 1.3018 -0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 1.0069 0.3637 0.9214 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 0.0922 -1.2193 1.1652 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7785 -1.4042 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7223 -0.4829 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4402 -0.8312 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2181 -2.0449 -2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2843 -2.9419 -2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5771 -2.6274 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5114 0.1215 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0853 -0.6917 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4693 -0.8769 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3105 -0.2565 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7530 0.5557 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3663 0.7435 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6412 -0.5216 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5382 0.0782 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7690 0.7823 -1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4943 1.6208 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8448 0.9636 -3.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0265 2.7438 -2.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1942 2.6782 0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3643 1.2825 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4041 0.3250 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5493 0.4233 1.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6890 -0.3822 2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3404 -0.0007 2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0661 2.2411 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8210 0.8774 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1621 -0.1495 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7765 -2.2868 -3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1146 -3.8924 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1287 -3.3568 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4634 -1.1930 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8957 -1.5131 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3658 1.0596 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9618 1.3850 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3410 -0.2660 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4995 1.1707 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.5524 -0.2348 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6249 1.6488 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2477 0.0579 -3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9116 0.7270 -3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4045 2.2411 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6681 1.5255 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2296 -0.7153 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3703 0.6118 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8397 -0.2725 3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.6141 -0.0415 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5557 -1.4469 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0412 -1.0194 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4973 0.0307 3.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5089 0.6804 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 2 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 4 12 1 0 | |
| 12 13 2 0 | |
| 13 14 1 0 | |
| 14 15 2 0 | |
| 15 16 1 0 | |
| 16 17 2 0 | |
| 15 18 1 0 | |
| 18 19 1 0 | |
| 3 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 21 23 2 0 | |
| 2 24 2 0 | |
| 1 25 1 0 | |
| 25 26 1 0 | |
| 26 27 1 0 | |
| 27 28 1 0 | |
| 27 29 1 0 | |
| 7 1 1 0 | |
| 17 12 1 0 | |
| 11 6 1 0 | |
| 3 30 1 6 | |
| 4 31 1 1 | |
| 8 32 1 0 | |
| 9 33 1 0 | |
| 10 34 1 0 | |
| 11 35 1 0 | |
| 13 36 1 0 | |
| 14 37 1 0 | |
| 16 38 1 0 | |
| 17 39 1 0 | |
| 19 40 1 0 | |
| 19 41 1 0 | |
| 19 42 1 0 | |
| 22 43 1 0 | |
| 22 44 1 0 | |
| 22 45 1 0 | |
| 25 46 1 0 | |
| 25 47 1 0 | |
| 26 48 1 0 | |
| 26 49 1 0 | |
| 28 50 1 0 | |
| 28 51 1 0 | |
| 28 52 1 0 | |
| 29 53 1 0 | |
| 29 54 1 0 | |
| 29 55 1 0 | |
| M END | |
| > <hERG> (7) | |
| 4.7599999999999998 | |
| $$$$ | |
| Dofetilide | |
| RDKit 3D | |
| 56 57 0 0 0 0 0 0 0 0999 V2000 | |
| -6.1961 -0.0492 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1023 -0.9031 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -4.8219 1.5185 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0518 1.1680 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3858 1.0422 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4930 1.7468 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2256 2.2544 0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7214 1.1507 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9496 1.5633 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7321 0.4157 1.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7013 -0.0068 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4797 -1.0651 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5092 -1.6039 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7520 -1.0932 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9884 -0.0334 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9608 0.5072 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8272 -1.6160 -1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.3357 -0.8641 -1.1405 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.1248 -1.9271 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.1781 0.4550 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.0025 -1.0578 -2.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3621 3.2325 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4667 -0.3748 -1.3602 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.2489 -1.7948 -0.9096 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.4033 -1.6078 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4031 -2.9352 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -3.0297 -1.2347 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7243 2.4707 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8879 1.8550 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5466 1.6990 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9077 0.1375 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0684 2.5949 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2958 1.0842 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2244 0.3569 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0373 0.6754 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6007 1.9907 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5635 2.3388 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2842 -1.4697 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.0998 -2.4258 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1945 0.3934 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3912 1.3306 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6288 -1.7195 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.1165 -2.9511 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.1555 -1.5862 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.5990 -1.8533 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6369 2.7792 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2509 3.7037 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3416 4.0499 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.1205 0.3916 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.9170 -0.6687 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.9973 -2.4455 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4126 -1.6309 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 4 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 14 15 1 0 | |
| 15 16 2 0 | |
| 16 17 1 0 | |
| 17 18 2 0 | |
| 16 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 20 22 2 0 | |
| 20 23 2 0 | |
| 9 24 1 0 | |
| 1 25 1 0 | |
| 25 26 1 0 | |
| 26 27 1 0 | |
| 26 28 2 0 | |
| 26 29 2 0 | |
| 6 1 1 0 | |
| 18 13 1 0 | |
| 2 30 1 0 | |
| 3 31 1 0 | |
| 5 32 1 0 | |
| 6 33 1 0 | |
| 7 34 1 0 | |
| 7 35 1 0 | |
| 8 36 1 0 | |
| 8 37 1 0 | |
| 10 38 1 0 | |
| 10 39 1 0 | |
| 11 40 1 0 | |
| 11 41 1 0 | |
| 14 42 1 0 | |
| 15 43 1 0 | |
| 17 44 1 0 | |
| 18 45 1 0 | |
| 19 46 1 0 | |
| 21 47 1 0 | |
| 21 48 1 0 | |
| 21 49 1 0 | |
| 24 50 1 0 | |
| 24 51 1 0 | |
| 24 52 1 0 | |
| 25 53 1 0 | |
| 27 54 1 0 | |
| 27 55 1 0 | |
| 27 56 1 0 | |
| M END | |
| > <hERG> (8) | |
| 7.9100000000000001 | |
| $$$$ | |
| Dolasetron | |
| RDKit 3D | |
| 44 48 0 0 0 0 0 0 0 0999 V2000 | |
| 3.2634 -0.7020 -0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0113 0.7194 -1.1704 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 3.6098 1.6389 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4809 0.8117 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4384 0.0188 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7292 -0.9682 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6564 0.1560 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6244 -0.2535 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7337 -0.9562 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 1.2616 -0.5012 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6470 -0.1298 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5049 0.9332 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6684 0.4284 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6873 -0.4662 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9790 0.1916 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2551 -0.4294 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2076 0.5868 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5684 0.3346 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9716 -0.9987 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0491 -2.0365 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6926 -1.7664 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5437 1.7810 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2074 1.5587 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5369 -1.6820 -0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5054 0.9653 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2228 2.4129 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8269 2.1509 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0279 1.4318 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0939 -0.8325 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9457 -1.9917 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0308 0.2026 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2775 -0.9975 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7607 -2.0382 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6768 -1.3014 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1579 0.3595 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5865 -1.0147 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2040 1.9432 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2789 0.8785 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.2911 1.1405 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.0217 -1.2283 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3814 -3.0678 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9823 -2.5863 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9873 2.6890 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5260 2.3884 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 5 7 2 0 | |
| 4 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 11 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 2 0 | |
| 17 18 1 0 | |
| 18 19 2 0 | |
| 19 20 1 0 | |
| 20 21 2 0 | |
| 17 22 1 0 | |
| 22 23 1 0 | |
| 14 24 2 0 | |
| 6 1 1 0 | |
| 23 15 2 0 | |
| 9 1 1 0 | |
| 21 16 1 0 | |
| 12 2 1 0 | |
| 2 25 1 6 | |
| 3 26 1 0 | |
| 3 27 1 0 | |
| 4 28 1 0 | |
| 6 29 1 0 | |
| 6 30 1 0 | |
| 8 31 1 0 | |
| 8 32 1 0 | |
| 9 33 1 1 | |
| 10 34 1 0 | |
| 10 35 1 0 | |
| 11 36 1 0 | |
| 12 37 1 0 | |
| 12 38 1 0 | |
| 18 39 1 0 | |
| 19 40 1 0 | |
| 20 41 1 0 | |
| 21 42 1 0 | |
| 22 43 1 0 | |
| 23 44 1 0 | |
| M END | |
| > <hERG> (9) | |
| 5.2199999999999998 | |
| $$$$ | |
| Domperidone | |
| RDKit 3D | |
| 54 58 0 0 0 0 0 0 0 0999 V2000 | |
| 6.9295 -0.6190 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8831 -0.1446 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4982 0.4379 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1451 0.5192 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1871 0.0512 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5575 -0.5215 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9199 0.2934 -0.6211 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1002 0.9527 -1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4847 1.0593 -2.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2486 1.3657 -2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6455 0.0536 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6274 -0.6738 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4367 0.2146 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2686 0.7509 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6280 1.1244 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0715 1.3504 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3680 -0.1289 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3228 0.5677 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4342 -0.3593 1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3197 -0.8223 0.8411 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3652 -0.0905 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9394 -0.8900 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9989 -0.4692 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4885 0.8161 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9125 1.6308 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8342 1.1782 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2552 -2.0995 -0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2350 -2.0749 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4348 -2.9699 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.5587 -0.2847 0.8550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2595 -1.0675 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.2256 0.8083 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8337 -0.8890 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8937 1.4974 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8412 -0.6292 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2556 -1.5588 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0955 -1.0546 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7820 1.0648 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2487 -0.3318 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2511 2.0425 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6358 0.3500 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1158 2.1708 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6792 1.6701 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9532 -0.4191 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9728 -1.0522 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7582 1.4516 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7722 0.9220 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0332 0.1544 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9844 -1.2332 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4358 -1.0965 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.3246 1.1976 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3134 2.6279 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3943 1.8085 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4230 -2.8769 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 8 10 2 0 | |
| 7 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 14 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 22 23 2 0 | |
| 23 24 1 0 | |
| 24 25 2 0 | |
| 25 26 1 0 | |
| 22 27 1 0 | |
| 27 28 1 0 | |
| 28 29 2 0 | |
| 2 30 1 0 | |
| 6 1 1 0 | |
| 16 11 1 0 | |
| 28 20 1 0 | |
| 9 4 1 0 | |
| 26 21 2 0 | |
| 1 31 1 0 | |
| 3 32 1 0 | |
| 6 33 1 0 | |
| 9 34 1 0 | |
| 11 35 1 0 | |
| 12 36 1 0 | |
| 12 37 1 0 | |
| 13 38 1 0 | |
| 13 39 1 0 | |
| 15 40 1 0 | |
| 15 41 1 0 | |
| 16 42 1 0 | |
| 16 43 1 0 | |
| 17 44 1 0 | |
| 17 45 1 0 | |
| 18 46 1 0 | |
| 18 47 1 0 | |
| 19 48 1 0 | |
| 19 49 1 0 | |
| 23 50 1 0 | |
| 24 51 1 0 | |
| 25 52 1 0 | |
| 26 53 1 0 | |
| 27 54 1 0 | |
| M END | |
| > <hERG> (10) | |
| 6.79 | |
| $$$$ | |
| Droperidol | |
| RDKit 3D | |
| 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| 5.4780 -0.3694 -2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7001 0.2719 -2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8942 0.9521 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8453 0.9528 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6257 0.3112 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4302 -0.3488 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7847 0.5288 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5579 1.3443 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8021 1.5728 1.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2767 1.7816 2.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4897 0.0619 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7349 0.5126 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3408 0.0466 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3172 -0.7391 1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6500 -1.6945 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8970 -1.0266 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9250 0.1003 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3130 0.6160 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3414 -0.4961 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8252 -1.0699 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0535 -0.5153 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6169 -1.2338 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7612 -0.7618 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3392 0.4297 -2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7928 1.1586 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6471 0.6890 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.4356 0.8855 -2.8241 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2176 -1.9830 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3395 -0.8871 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4947 0.2418 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8277 1.4598 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5062 -0.8413 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.5290 2.1128 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0935 1.2761 2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2697 0.9138 2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3967 -0.5689 3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1670 -2.3283 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9607 -2.3841 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6230 -0.5956 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6333 -1.8222 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2838 0.9535 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0455 -0.4731 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6646 1.3087 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2346 1.2020 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1949 -0.1218 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9377 -1.3194 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1655 -2.1677 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.2003 -1.3154 -3.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.2607 2.0904 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2361 1.2883 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 8 10 2 0 | |
| 7 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 14 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 2 0 | |
| 22 23 1 0 | |
| 23 24 2 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 24 27 1 0 | |
| 20 28 2 0 | |
| 6 1 1 0 | |
| 16 11 1 0 | |
| 26 21 1 0 | |
| 9 4 1 0 | |
| 1 29 1 0 | |
| 2 30 1 0 | |
| 3 31 1 0 | |
| 6 32 1 0 | |
| 9 33 1 0 | |
| 12 34 1 0 | |
| 13 35 1 0 | |
| 13 36 1 0 | |
| 15 37 1 0 | |
| 15 38 1 0 | |
| 16 39 1 0 | |
| 16 40 1 0 | |
| 17 41 1 0 | |
| 17 42 1 0 | |
| 18 43 1 0 | |
| 18 44 1 0 | |
| 19 45 1 0 | |
| 19 46 1 0 | |
| 22 47 1 0 | |
| 23 48 1 0 | |
| 25 49 1 0 | |
| 26 50 1 0 | |
| M END | |
| > <hERG> (11) | |
| 7.4900000000000002 | |
| $$$$ | |
| E_4031 | |
| RDKit 3D | |
| 61 63 0 0 0 0 0 0 0 0999 V2000 | |
| 0.1328 -0.0800 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1919 -1.1293 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5673 -1.7945 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6213 -0.8011 -1.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6164 -0.3341 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2272 -0.3434 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9431 -1.3375 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0585 -0.2817 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7764 0.0228 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.9257 1.3374 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6164 1.5816 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1472 0.5129 2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9727 -0.7734 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3032 -1.0263 0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5363 -1.9494 2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2517 -0.0539 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4650 -0.5174 1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3851 0.5583 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1256 1.6241 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3725 1.0616 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3850 0.4988 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7186 -0.0433 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3074 -0.5554 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3229 1.5771 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.9014 1.2073 -0.5357 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.4058 2.3787 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.9208 -0.0982 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.6857 1.1125 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3096 0.9186 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0646 -0.6395 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5597 -1.9139 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6374 -2.2233 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6576 -2.6303 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2782 -0.9391 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9943 0.6941 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1911 0.4040 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0577 -1.3174 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 5.5087 2.1620 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7420 2.5981 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.6898 0.6838 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3084 -2.8839 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1048 -2.0070 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.6241 -1.8600 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9321 1.0718 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4283 2.4439 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4624 2.0668 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8338 1.8353 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0680 0.2574 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9365 -0.3033 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3282 -0.8537 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -2.8914 -0.9733 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3542 -1.3886 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9575 2.3807 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.7481 0.9163 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.5581 2.0665 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.2401 0.2952 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 4 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
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| 10 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 13 15 1 0 | |
| 1 16 1 0 | |
| 16 17 2 0 | |
| 16 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 22 23 1 0 | |
| 21 24 1 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 25 27 2 0 | |
| 25 28 1 0 | |
| 6 1 1 0 | |
| 14 9 1 0 | |
| 23 18 1 0 | |
| 1 29 1 0 | |
| 2 30 1 0 | |
| 2 31 1 0 | |
| 3 32 1 0 | |
| 3 33 1 0 | |
| 5 34 1 0 | |
| 5 35 1 0 | |
| 6 36 1 0 | |
| 6 37 1 0 | |
| 7 38 1 0 | |
| 7 39 1 0 | |
| 8 40 1 0 | |
| 8 41 1 0 | |
| 10 42 1 0 | |
| 11 43 1 0 | |
| 12 44 1 0 | |
| 15 45 1 0 | |
| 15 46 1 0 | |
| 15 47 1 0 | |
| 18 48 1 0 | |
| 19 49 1 0 | |
| 19 50 1 0 | |
| 20 51 1 0 | |
| 20 52 1 0 | |
| 21 53 1 0 | |
| 22 54 1 0 | |
| 22 55 1 0 | |
| 23 56 1 0 | |
| 23 57 1 0 | |
| 24 58 1 0 | |
| 28 59 1 0 | |
| 28 60 1 0 | |
| 28 61 1 0 | |
| M END | |
| > <hERG> (12) | |
| 8.1099999999999994 | |
| $$$$ | |
| Gatifloxacin | |
| RDKit 3D | |
| 49 52 0 0 0 0 0 0 0 0999 V2000 | |
| -4.6037 0.5264 1.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3443 0.2631 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4451 -0.7901 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1703 -0.4325 -0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3834 -0.0665 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2745 0.9601 -0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -5.5774 1.1903 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9351 0.1927 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8192 1.4532 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4047 2.0831 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5731 1.4682 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5607 0.1877 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2947 -0.4517 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2427 -1.7540 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0826 -2.6547 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8106 -0.3597 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9481 0.4345 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0618 1.6480 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8440 2.2145 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8942 3.2964 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3659 2.3412 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3645 1.8742 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3737 3.5451 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8915 -1.6107 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1416 -2.4617 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9689 -2.9616 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9007 2.1261 -1.4296 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1300 -0.3458 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7930 1.2044 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5920 -0.0823 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5383 -0.9103 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9571 -1.7606 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9598 -0.9911 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1432 0.2772 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7564 1.9229 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3709 1.5601 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.2020 1.9357 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1601 0.2668 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4259 3.0667 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1526 -2.6495 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4969 -2.4405 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1711 -3.6662 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8174 -0.0099 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5051 3.8031 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3088 -1.5396 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0277 -2.2170 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3549 -2.9238 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0512 -2.9905 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3918 -3.7718 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 4 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 11 12 1 0 | |
| 12 13 2 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 12 16 1 0 | |
| 16 17 1 0 | |
| 17 18 2 0 | |
| 18 19 1 0 | |
| 19 20 2 0 | |
| 18 21 1 0 | |
| 21 22 2 0 | |
| 21 23 1 0 | |
| 16 24 1 0 | |
| 24 25 1 0 | |
| 25 26 1 0 | |
| 9 27 1 0 | |
| 6 1 1 0 | |
| 13 8 1 0 | |
| 26 24 1 0 | |
| 19 11 1 0 | |
| 1 28 1 0 | |
| 2 29 1 0 | |
| 2 30 1 0 | |
| 3 31 1 0 | |
| 3 32 1 0 | |
| 5 33 1 0 | |
| 5 34 1 0 | |
| 6 35 1 1 | |
| 7 36 1 0 | |
| 7 37 1 0 | |
| 7 38 1 0 | |
| 10 39 1 0 | |
| 15 40 1 0 | |
| 15 41 1 0 | |
| 15 42 1 0 | |
| 17 43 1 0 | |
| 23 44 1 0 | |
| 24 45 1 0 | |
| 25 46 1 0 | |
| 25 47 1 0 | |
| 26 48 1 0 | |
| 26 49 1 0 | |
| M END | |
| > <hERG> (13) | |
| 3.8900000000000001 | |
| $$$$ | |
| Glibenclamide | |
| RDKit 3D | |
| 61 63 0 0 0 0 0 0 0 0999 V2000 | |
| 1.1655 -0.3140 3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5349 -0.4018 4.1785 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8292 -0.7053 3.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3093 0.1616 2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3832 -0.3546 1.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.9667 0.3190 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1545 0.0262 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7872 0.6643 -2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2458 0.2484 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.0582 0.5378 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4296 -0.1033 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8135 1.2489 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3726 -1.6107 4.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7042 0.8774 4.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4971 -1.4852 2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5952 -1.4113 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0281 -0.1721 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2214 -0.0999 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5401 -0.1177 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6898 -0.0119 0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1641 -1.0785 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3362 -0.8426 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8687 -1.9898 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.9563 -1.8892 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.5305 -0.6512 -3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.0124 0.4978 -2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9141 0.4201 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3644 1.5190 -0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9257 2.7967 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.5962 -3.2998 -3.5557 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6600 -2.1958 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3606 0.9963 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7316 0.9282 2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2491 -1.6081 3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6278 -1.3176 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.9341 1.3995 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0784 -1.0588 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1277 0.3946 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7263 1.7564 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2200 0.3801 -2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.6861 0.7770 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2958 -0.8235 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.0810 0.1661 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.1284 1.6225 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4961 -1.1960 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.0072 0.1727 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8119 -2.4523 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1150 -2.3251 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1622 0.8082 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1787 -0.9351 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5908 0.7251 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6324 -1.0409 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1091 0.8990 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4304 -2.9674 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.3816 -0.5702 -3.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.4950 1.4416 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3552 3.5424 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8336 3.0404 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.9664 2.8530 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6849 1.9681 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2461 1.8415 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 4 12 2 0 | |
| 2 13 2 0 | |
| 2 14 2 0 | |
| 1 15 2 0 | |
| 15 16 1 0 | |
| 16 17 2 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 22 23 2 0 | |
| 23 24 1 0 | |
| 24 25 2 0 | |
| 25 26 1 0 | |
| 26 27 2 0 | |
| 27 28 1 0 | |
| 28 29 1 0 | |
| 24 30 1 0 | |
| 21 31 2 0 | |
| 17 32 1 0 | |
| 32 33 2 0 | |
| 33 1 1 0 | |
| 11 6 1 0 | |
| 27 22 1 0 | |
| 3 34 1 0 | |
| 5 35 1 0 | |
| 6 36 1 0 | |
| 7 37 1 0 | |
| 7 38 1 0 | |
| 8 39 1 0 | |
| 8 40 1 0 | |
| 9 41 1 0 | |
| 9 42 1 0 | |
| 10 43 1 0 | |
| 10 44 1 0 | |
| 11 45 1 0 | |
| 11 46 1 0 | |
| 15 47 1 0 | |
| 16 48 1 0 | |
| 18 49 1 0 | |
| 18 50 1 0 | |
| 19 51 1 0 | |
| 19 52 1 0 | |
| 20 53 1 0 | |
| 23 54 1 0 | |
| 25 55 1 0 | |
| 26 56 1 0 | |
| 29 57 1 0 | |
| 29 58 1 0 | |
| 29 59 1 0 | |
| 32 60 1 0 | |
| 33 61 1 0 | |
| M END | |
| > <hERG> (14) | |
| 4.1299999999999999 | |
| $$$$ | |
| Granisetron | |
| RDKit 3D | |
| 47 50 0 0 0 0 0 0 0 0999 V2000 | |
| 5.2193 1.7986 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8854 2.0521 1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8808 1.1500 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2303 -0.0225 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5744 -0.2580 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5924 0.6355 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5991 -1.4710 -0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3905 -2.0280 -0.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5318 -1.1501 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0806 -1.3994 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5838 -2.5064 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3101 -0.2783 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1460 -0.3207 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6845 -0.2749 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2152 -0.1042 1.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -3.6644 1.0698 0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2524 0.9436 -0.9906 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -1.7231 0.8246 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9800 -0.2614 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7356 -1.1303 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9408 -1.3683 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3040 2.3436 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7725 -2.1651 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.9850 2.5112 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6218 2.9567 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8495 1.3545 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6349 0.4365 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7803 0.5911 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4376 -1.2744 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3974 -1.1875 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2051 0.5480 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5065 0.0163 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5704 1.8378 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4572 0.6786 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2515 1.7724 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2775 -0.8900 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7057 0.1088 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0108 -2.0875 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6805 -0.6327 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6406 -1.7236 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2315 -2.1883 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7410 3.1733 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2249 2.5107 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7166 2.4095 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4507 -2.3171 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2455 -1.5518 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4823 -3.1318 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 2 0 | |
| 3 4 1 0 | |
| 4 5 2 0 | |
| 5 6 1 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 10 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 17 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 16 22 1 0 | |
| 7 23 1 0 | |
| 6 1 2 0 | |
| 18 13 1 0 | |
| 9 4 1 0 | |
| 21 15 1 0 | |
| 1 24 1 0 | |
| 2 25 1 0 | |
| 3 26 1 0 | |
| 6 27 1 0 | |
| 12 28 1 0 | |
| 13 29 1 0 | |
| 14 30 1 0 | |
| 14 31 1 0 | |
| 15 32 1 1 | |
| 17 33 1 6 | |
| 18 34 1 0 | |
| 18 35 1 0 | |
| 19 36 1 0 | |
| 19 37 1 0 | |
| 20 38 1 0 | |
| 20 39 1 0 | |
| 21 40 1 0 | |
| 21 41 1 0 | |
| 22 42 1 0 | |
| 22 43 1 0 | |
| 22 44 1 0 | |
| 23 45 1 0 | |
| 23 46 1 0 | |
| 23 47 1 0 | |
| M END | |
| > <hERG> (15) | |
| 5.4199999999999999 | |
| $$$$ | |
| Grepafloxacin | |
| RDKit 3D | |
| 48 51 0 0 0 0 0 0 0 0999 V2000 | |
| 2.0514 -0.9284 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3900 0.0110 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0013 0.1808 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7567 -0.5319 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0513 -1.4407 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3329 -1.6602 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9743 -2.6726 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7185 -2.1718 2.1886 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1351 -0.2792 0.5656 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8857 -0.3955 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3967 -0.6373 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9598 0.2244 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2606 -0.0230 1.8616 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -2.8756 -0.7378 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1222 1.3092 2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1294 0.7644 -1.5937 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4574 0.4652 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1936 -0.4053 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5226 -1.1233 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2005 -1.8690 0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6156 -0.5892 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1506 -0.0137 -2.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2903 -1.4515 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4776 1.7300 -2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1045 3.0597 -2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8830 3.0201 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5157 0.9122 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4268 -3.4799 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7275 -2.1937 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2500 -3.1415 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7675 0.5371 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4955 -1.2184 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9348 -0.4559 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5767 -1.6886 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7761 1.1910 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9115 -0.6655 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0394 -1.8211 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3078 -0.5368 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7072 1.1512 3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4620 2.0019 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0973 1.7939 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9022 1.0188 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7426 -1.8400 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9479 1.2264 -3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0358 3.3477 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9997 3.4139 -3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0002 3.2612 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0542 3.3520 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 2 0 | |
| 3 4 1 0 | |
| 4 5 2 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 5 8 1 0 | |
| 4 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 13 15 1 0 | |
| 2 16 1 0 | |
| 16 17 1 0 | |
| 17 18 2 0 | |
| 18 19 1 0 | |
| 19 20 2 0 | |
| 18 21 1 0 | |
| 21 22 2 0 | |
| 21 23 1 0 | |
| 16 24 1 0 | |
| 24 25 1 0 | |
| 25 26 1 0 | |
| 6 1 2 0 | |
| 14 9 1 0 | |
| 26 24 1 0 | |
| 19 1 1 0 | |
| 3 27 1 0 | |
| 7 28 1 0 | |
| 7 29 1 0 | |
| 7 30 1 0 | |
| 10 31 1 0 | |
| 10 32 1 0 | |
| 11 33 1 0 | |
| 11 34 1 0 | |
| 12 35 1 0 | |
| 13 36 1 1 | |
| 14 37 1 0 | |
| 14 38 1 0 | |
| 15 39 1 0 | |
| 15 40 1 0 | |
| 15 41 1 0 | |
| 17 42 1 0 | |
| 23 43 1 0 | |
| 24 44 1 0 | |
| 25 45 1 0 | |
| 25 46 1 0 | |
| 26 47 1 0 | |
| 26 48 1 0 | |
| M END | |
| > <hERG> (16) | |
| 4.1100000000000003 | |
| $$$$ | |
| Halofantrine | |
| RDKit 3D | |
| 63 65 0 0 0 0 0 0 0 0999 V2000 | |
| 3.9861 -0.1608 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1889 1.0233 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0741 1.7875 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7909 1.3459 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5621 0.1791 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6686 -0.5717 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5122 -1.7186 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5959 -2.4700 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8882 -2.0957 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0626 -0.9585 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.0775 -2.9052 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1763 -2.1396 1.6395 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4625 -3.8221 0.4616 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8450 -3.6051 2.5358 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1121 -0.1893 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -0.3996 0.5906 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4451 -0.1486 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8025 -0.3955 1.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4630 0.7936 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6423 1.9272 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4837 3.0898 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8228 3.8349 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8751 -1.5492 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2509 -2.2307 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3078 -3.5410 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1334 -3.3518 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7086 0.0955 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2808 2.9613 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5567 3.3854 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6475 2.6453 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4711 1.4922 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2345 3.1480 -2.7482 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9647 3.9468 -2.9191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9176 1.9249 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5299 -2.0582 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4182 -3.3460 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.0909 -0.7003 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0186 -1.2663 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4417 0.7968 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7842 1.5702 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0086 -1.0966 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5545 0.4267 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9189 1.1529 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4652 0.5220 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6711 2.3180 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1400 1.5290 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6581 3.7977 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4674 2.7254 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7359 3.2047 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4204 4.7109 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8224 4.1807 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6475 -1.2542 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1317 -2.3025 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4928 -2.4554 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0356 -1.5612 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2807 -4.0135 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5453 -4.2356 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8611 -2.6350 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2824 -4.3046 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1286 -2.9960 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2544 -0.2714 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6938 4.2837 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3728 0.9601 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 6 7 1 0 | |
| 7 8 2 0 | |
| 8 9 1 0 | |
| 9 10 2 0 | |
| 9 11 1 0 | |
| 11 12 1 0 | |
| 11 13 1 0 | |
| 11 14 1 0 | |
| 5 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 18 23 1 0 | |
| 23 24 1 0 | |
| 24 25 1 0 | |
| 25 26 1 0 | |
| 15 27 1 0 | |
| 3 28 1 0 | |
| 28 29 2 0 | |
| 29 30 1 0 | |
| 30 31 2 0 | |
| 30 32 1 0 | |
| 28 33 1 0 | |
| 6 1 1 0 | |
| 10 1 1 0 | |
| 31 2 1 0 | |
| 4 34 1 0 | |
| 7 35 1 0 | |
| 8 36 1 0 | |
| 10 37 1 0 | |
| 15 38 1 1 | |
| 16 39 1 0 | |
| 16 40 1 0 | |
| 17 41 1 0 | |
| 17 42 1 0 | |
| 19 43 1 0 | |
| 19 44 1 0 | |
| 20 45 1 0 | |
| 20 46 1 0 | |
| 21 47 1 0 | |
| 21 48 1 0 | |
| 22 49 1 0 | |
| 22 50 1 0 | |
| 22 51 1 0 | |
| 23 52 1 0 | |
| 23 53 1 0 | |
| 24 54 1 0 | |
| 24 55 1 0 | |
| 25 56 1 0 | |
| 25 57 1 0 | |
| 26 58 1 0 | |
| 26 59 1 0 | |
| 26 60 1 0 | |
| 27 61 1 0 | |
| 29 62 1 0 | |
| 31 63 1 0 | |
| M END | |
| > <hERG> (17) | |
| 6.7000000000000002 | |
| $$$$ | |
| Haloperidol | |
| RDKit 3D | |
| 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| -5.1081 -3.8841 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8154 -2.8832 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3760 -1.5642 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2039 -1.2354 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4726 -2.2349 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9372 -3.5600 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2169 -1.9471 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4742 -0.6485 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7924 0.3528 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2066 1.7459 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2465 1.7565 -0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9873 1.2858 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4278 1.8037 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0451 2.0051 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1744 3.0013 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7191 3.0674 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3152 2.6623 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3330 0.6536 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5175 0.1103 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8056 -1.1336 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9118 -1.8580 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7293 -1.3534 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4381 -0.1114 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2647 -3.3858 1.9251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8064 -2.7708 -1.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9391 -3.1906 2.4593 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4699 -4.9072 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9524 -0.7996 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8953 -0.1948 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3860 -4.3459 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6993 -0.2427 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4048 -0.8899 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4382 -0.0355 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8804 0.4532 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4813 2.4150 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7011 2.1392 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0063 0.1897 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4802 1.5824 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4373 2.7642 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0341 1.1301 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5893 4.0153 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2067 2.7801 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1102 3.4400 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6239 3.8041 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7995 2.5761 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6276 0.6322 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1555 -1.5320 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5887 -1.9191 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0824 0.2611 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 11 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 14 17 1 0 | |
| 14 18 1 0 | |
| 18 19 2 0 | |
| 19 20 1 0 | |
| 20 21 2 0 | |
| 21 22 1 0 | |
| 22 23 2 0 | |
| 21 24 1 0 | |
| 7 25 2 0 | |
| 2 26 1 0 | |
| 6 1 1 0 | |
| 16 11 1 0 | |
| 23 18 1 0 | |
| 1 27 1 0 | |
| 3 28 1 0 | |
| 4 29 1 0 | |
| 6 30 1 0 | |
| 8 31 1 0 | |
| 8 32 1 0 | |
| 9 33 1 0 | |
| 9 34 1 0 | |
| 10 35 1 0 | |
| 10 36 1 0 | |
| 12 37 1 0 | |
| 12 38 1 0 | |
| 13 39 1 0 | |
| 13 40 1 0 | |
| 15 41 1 0 | |
| 15 42 1 0 | |
| 16 43 1 0 | |
| 16 44 1 0 | |
| 17 45 1 0 | |
| 19 46 1 0 | |
| 20 47 1 0 | |
| 22 48 1 0 | |
| 23 49 1 0 | |
| M END | |
| > <hERG> (18) | |
| 7.5499999999999998 | |
| $$$$ | |
| Imipramine | |
| RDKit 3D | |
| 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| -1.8143 0.7652 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7013 -0.4724 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2326 -1.6828 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1762 -1.7038 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4146 -0.5460 -0.7032 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0256 0.7011 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7160 1.3862 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3114 2.6312 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2340 3.1991 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5683 2.5251 -2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9724 1.2872 -2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9296 -0.7637 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9620 0.3155 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2844 0.3190 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3069 1.3207 0.9419 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3171 1.5176 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6442 0.9313 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9204 -2.9371 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6463 -4.0997 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6702 -4.0663 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9635 -2.8691 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8167 0.5280 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2430 1.4881 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6938 -0.1949 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8385 -0.7881 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8411 3.1617 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6978 4.1619 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5144 2.9576 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4808 0.7768 -3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3557 -1.7082 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8626 -0.8558 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8686 0.0965 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6320 1.3124 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3599 0.5554 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5926 -0.6823 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5620 0.5957 2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3412 1.8742 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0456 2.2867 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6995 0.8843 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9515 -0.0391 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3850 1.6792 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1625 -3.0129 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4158 -5.0214 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2473 -4.9605 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7817 -2.8537 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 2 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 5 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 15 17 1 0 | |
| 4 18 1 0 | |
| 18 19 2 0 | |
| 19 20 1 0 | |
| 20 21 2 0 | |
| 7 1 1 0 | |
| 21 3 1 0 | |
| 11 6 1 0 | |
| 1 22 1 0 | |
| 1 23 1 0 | |
| 2 24 1 0 | |
| 2 25 1 0 | |
| 8 26 1 0 | |
| 9 27 1 0 | |
| 10 28 1 0 | |
| 11 29 1 0 | |
| 12 30 1 0 | |
| 12 31 1 0 | |
| 13 32 1 0 | |
| 13 33 1 0 | |
| 14 34 1 0 | |
| 14 35 1 0 | |
| 16 36 1 0 | |
| 16 37 1 0 | |
| 16 38 1 0 | |
| 17 39 1 0 | |
| 17 40 1 0 | |
| 17 41 1 0 | |
| 18 42 1 0 | |
| 19 43 1 0 | |
| 20 44 1 0 | |
| 21 45 1 0 | |
| M END | |
| > <hERG> (19) | |
| 5.4699999999999998 | |
| $$$$ | |
| Loratadine | |
| RDKit 3D | |
| 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| -2.5653 -1.6708 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5471 -0.5195 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2892 0.8540 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2958 1.1668 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3236 0.1601 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8342 -1.1262 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4400 -2.0218 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9222 -3.2237 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7904 -3.4806 -2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1808 -2.5241 -3.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6994 -1.3526 -2.8558 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0206 0.3344 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0414 -0.6943 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4741 -0.1504 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8942 0.4047 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8916 1.1157 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6615 1.5223 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1919 0.2242 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3932 0.7516 1.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7160 0.6102 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8525 -0.7222 2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0599 -0.3505 -0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2550 2.4627 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1395 3.4578 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0923 3.1618 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1749 1.8770 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1908 4.3785 0.8563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9138 -2.5502 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5761 -1.4357 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6163 -0.3922 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5403 -0.8382 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4020 -3.9570 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1580 -4.4047 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0602 -2.6807 -4.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0190 -1.5523 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7923 -1.0513 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1589 -0.9456 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5500 0.6548 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3482 2.0080 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5980 0.4525 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0336 2.0197 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9609 2.2561 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4789 0.7311 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8582 1.4256 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8382 -0.8142 3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0855 -0.8239 3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7148 -1.5563 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5274 2.6996 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0820 4.4500 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9492 1.6594 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 2 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 10 11 2 0 | |
| 5 12 2 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
| 16 17 1 0 | |
| 15 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 18 22 2 0 | |
| 4 23 1 0 | |
| 23 24 2 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 25 27 1 0 | |
| 7 1 1 0 | |
| 17 12 1 0 | |
| 26 3 1 0 | |
| 11 6 1 0 | |
| 1 28 1 0 | |
| 1 29 1 0 | |
| 2 30 1 0 | |
| 2 31 1 0 | |
| 8 32 1 0 | |
| 9 33 1 0 | |
| 10 34 1 0 | |
| 13 35 1 0 | |
| 13 36 1 0 | |
| 14 37 1 0 | |
| 14 38 1 0 | |
| 16 39 1 0 | |
| 16 40 1 0 | |
| 17 41 1 0 | |
| 17 42 1 0 | |
| 20 43 1 0 | |
| 20 44 1 0 | |
| 21 45 1 0 | |
| 21 46 1 0 | |
| 21 47 1 0 | |
| 23 48 1 0 | |
| 24 49 1 0 | |
| 26 50 1 0 | |
| M END | |
| > <hERG> (20) | |
| 6.7599999999999998 | |
| $$$$ | |
| Mibefradil | |
| RDKit 3D | |
| 74 77 0 0 0 0 0 0 0 0999 V2000 | |
| -1.8669 -1.4713 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7152 -1.9089 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9711 -3.2843 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4122 -4.2105 2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5906 -3.7672 3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3098 -2.4153 3.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0495 -4.6556 4.0362 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3695 -0.9104 0.4908 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -2.4866 0.3989 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| -2.2062 0.9599 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4662 -0.0262 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2035 0.0238 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1781 1.1483 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1125 0.6430 -1.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1209 1.7233 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5649 1.2342 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9660 0.2202 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3811 -0.2144 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7120 -1.4529 -0.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0786 -1.5469 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5214 -0.3214 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4617 0.4880 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8993 -0.0768 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 9.3120 -2.3041 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.9399 -2.5663 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9670 0.1433 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3055 1.2896 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1108 2.6326 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1748 3.2196 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0909 4.6103 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5062 5.4168 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2358 3.2699 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8794 -0.6289 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2423 -0.7374 2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8204 -1.5461 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6096 -3.6439 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6116 -5.2715 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6438 -2.1078 4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3817 -1.3718 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6214 1.8832 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1512 1.2632 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6072 0.2816 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3917 0.0441 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6859 -0.8144 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5319 -0.3338 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5805 1.9084 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0147 1.6273 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9041 2.4963 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0709 2.2180 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7190 0.8120 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2297 2.1064 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3058 -0.6545 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8574 0.6680 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0578 -2.1695 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2587 0.8743 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.8581 -0.9047 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.0229 -3.0681 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5721 -3.5153 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9152 -0.2434 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2753 -0.7036 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6074 0.9190 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1668 2.9825 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0660 2.7082 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4324 6.4653 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5481 5.2040 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8651 5.2639 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1411 0.3894 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1682 -1.7664 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6139 -0.1032 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.2786 -0.4165 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8662 -1.2703 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6351 -1.4558 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.7042 -2.5960 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 2 0 | |
| 3 4 1 0 | |
| 4 5 2 0 | |
| 5 6 1 0 | |
| 5 7 1 0 | |
| 2 8 1 0 | |
| 8 9 1 0 | |
| 9 10 1 0 | |
| 10 11 1 0 | |
| 9 12 1 0 | |
| 12 13 1 0 | |
| 13 14 1 0 | |
| 14 15 1 0 | |
| 15 16 1 0 | |
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| 17 18 1 0 | |
| 18 19 1 0 | |
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| 20 21 2 0 | |
| 21 22 1 0 | |
| 21 23 1 0 | |
| 23 24 2 0 | |
| 24 25 1 0 | |
| 25 26 2 0 | |
| 14 27 1 0 | |
| 9 28 1 6 | |
| 28 29 1 0 | |
| 29 30 1 0 | |
| 30 31 1 0 | |
| 31 32 1 0 | |
| 29 33 2 0 | |
| 8 34 1 0 | |
| 34 35 1 0 | |
| 34 36 1 0 | |
| 6 1 2 0 | |
| 22 18 2 0 | |
| 11 1 1 0 | |
| 26 20 1 0 | |
| 3 37 1 0 | |
| 4 38 1 0 | |
| 6 39 1 0 | |
| 8 40 1 6 | |
| 10 41 1 0 | |
| 10 42 1 0 | |
| 11 43 1 0 | |
| 11 44 1 0 | |
| 12 45 1 0 | |
| 12 46 1 0 | |
| 13 47 1 0 | |
| 13 48 1 0 | |
| 15 49 1 0 | |
| 15 50 1 0 | |
| 16 51 1 0 | |
| 16 52 1 0 | |
| 17 53 1 0 | |
| 17 54 1 0 | |
| 19 55 1 0 | |
| 23 56 1 0 | |
| 24 57 1 0 | |
| 25 58 1 0 | |
| 26 59 1 0 | |
| 27 60 1 0 | |
| 27 61 1 0 | |
| 27 62 1 0 | |
| 30 63 1 0 | |
| 30 64 1 0 | |
| 32 65 1 0 | |
| 32 66 1 0 | |
| 32 67 1 0 | |
| 34 68 1 0 | |
| 35 69 1 0 | |
| 35 70 1 0 | |
| 35 71 1 0 | |
| 36 72 1 0 | |
| 36 73 1 0 | |
| 36 74 1 0 | |
| M END | |
| > <hERG> (21) | |
| 5.8399999999999999 | |
| $$$$ | |
| Mizolastine | |
| RDKit 3D | |
| 57 61 0 0 0 0 0 0 0 0999 V2000 | |
| 3.4217 -2.0767 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6700 -0.6849 0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4727 0.1616 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4891 0.0956 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2602 0.9563 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3601 0.6430 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5794 0.7183 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7954 -0.1788 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1848 -0.4433 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9597 -1.6145 0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0510 -2.3847 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3101 -3.7250 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5040 -4.3074 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4221 -3.5699 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1823 -2.2306 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9830 -1.6650 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4224 -0.4098 -0.9094 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0276 0.7418 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7382 1.6372 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0468 1.3491 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6917 2.1761 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0307 3.2891 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7349 3.5911 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0882 2.7658 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6511 4.0815 2.1650 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8903 -0.1340 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6610 -0.6871 1.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8508 -0.0791 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3110 1.0314 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4725 1.6328 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8354 2.6199 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2781 1.0119 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2802 -2.1512 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2683 -2.7113 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5384 -2.4923 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7862 1.2111 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9767 0.4456 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1763 -0.9353 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4711 0.8506 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5518 2.0143 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0823 0.4502 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9039 1.7604 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5029 -0.0414 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4867 -1.2298 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5902 -4.2915 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7148 -5.3457 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3432 -4.0447 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9035 -1.6676 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7289 0.3869 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2484 1.2905 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5721 0.4761 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7016 1.9565 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2356 4.4621 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0683 3.0014 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4421 -0.5675 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.2562 1.4928 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7270 1.3678 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 6 9 1 0 | |
| 9 10 2 0 | |
| 10 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 14 15 1 0 | |
| 15 16 2 0 | |
| 16 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 2 0 | |
| 20 21 1 0 | |
| 21 22 2 0 | |
| 22 23 1 0 | |
| 23 24 2 0 | |
| 22 25 1 0 | |
| 2 26 1 0 | |
| 26 27 2 0 | |
| 27 28 1 0 | |
| 28 29 2 0 | |
| 29 30 1 0 | |
| 30 31 2 0 | |
| 30 32 1 0 | |
| 8 3 1 0 | |
| 17 9 1 0 | |
| 16 11 1 0 | |
| 24 19 1 0 | |
| 32 26 1 0 | |
| 1 33 1 0 | |
| 1 34 1 0 | |
| 1 35 1 0 | |
| 3 36 1 0 | |
| 4 37 1 0 | |
| 4 38 1 0 | |
| 5 39 1 0 | |
| 5 40 1 0 | |
| 7 41 1 0 | |
| 7 42 1 0 | |
| 8 43 1 0 | |
| 8 44 1 0 | |
| 12 45 1 0 | |
| 13 46 1 0 | |
| 14 47 1 0 | |
| 15 48 1 0 | |
| 18 49 1 0 | |
| 18 50 1 0 | |
| 20 51 1 0 | |
| 21 52 1 0 | |
| 23 53 1 0 | |
| 24 54 1 0 | |
| 28 55 1 0 | |
| 29 56 1 0 | |
| 32 57 1 0 | |
| M END | |
| > <hERG> (22) | |
| 6.4500000000000002 | |
| $$$$ | |
| Moxifloxacin | |
| RDKit 3D | |
| 53 57 0 0 0 0 0 0 0 0999 V2000 | |
| -1.5712 0.3850 -0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2987 0.8568 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0551 2.2084 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1939 2.6757 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2627 1.7877 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1269 0.4226 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8525 0.0067 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7271 -1.2698 -0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7817 -1.2078 -2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2683 -0.4361 0.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4249 0.0913 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6588 1.3744 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5589 2.3209 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7235 3.5199 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.9672 1.7602 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8645 0.9606 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1010 3.0796 1.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1364 -1.9160 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3217 -2.7154 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2966 -2.8787 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0382 3.1211 -0.1099 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9906 -0.9717 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5144 -0.9044 -0.1309 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -3.9292 0.2992 -0.9900 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -2.7398 1.2666 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2426 0.8814 -0.6655 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0804 -0.0526 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4468 -0.4269 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9458 -0.7188 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3077 3.7305 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1 2 1 0 | |
| 2 3 2 0 | |
| 3 4 1 0 | |
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| 5 6 1 0 | |
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| 10 11 1 0 | |
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| 12 13 1 0 | |
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| 12 15 1 0 | |
| 15 16 2 0 | |
| 15 17 1 0 | |
| 10 18 1 0 | |
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| 3 21 1 0 | |
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| 28 29 1 0 | |
| 25 1 1 0 | |
| 7 2 1 0 | |
| 20 18 1 0 | |
| 29 23 1 0 | |
| 13 5 1 0 | |
| 4 30 1 0 | |
| 9 31 1 0 | |
| 9 32 1 0 | |
| 9 33 1 0 | |
| 11 34 1 0 | |
| 17 35 1 0 | |
| 18 36 1 0 | |
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| 23 43 1 6 | |
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| 27 48 1 0 | |
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| 28 50 1 0 | |
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| 29 52 1 0 | |
| 29 53 1 0 | |
| M END | |
| > <hERG> (23) | |
| 3.9300000000000002 | |
| $$$$ | |
| Perhexiline | |
| RDKit 3D | |
| 55 57 0 0 0 0 0 0 0 0999 V2000 | |
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| 20 54 1 0 | |
| 20 55 1 0 | |
| M END | |
| > <hERG> (24) | |
| 5.1100000000000003 | |
| $$$$ | |
| Pimozide | |
| RDKit 3D | |
| 63 67 0 0 0 0 0 0 0 0999 V2000 | |
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| 8.3202 -1.6711 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.8965 0.9577 -1.5129 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5306 1.2753 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9929 2.1222 -2.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.4581 0.9537 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2701 2.6415 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.1225 -2.8043 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2388 -2.1901 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2702 -0.3977 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
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| 12 13 1 0 | |
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| 30 31 2 0 | |
| 31 32 1 0 | |
| 32 33 2 0 | |
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| 33 1 1 0 | |
| 11 6 1 0 | |
| 20 12 1 0 | |
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| 18 13 1 0 | |
| 2 35 1 0 | |
| 3 36 1 0 | |
| 3 37 1 0 | |
| 4 38 1 0 | |
| 4 39 1 0 | |
| 5 40 1 0 | |
| 5 41 1 0 | |
| 7 42 1 0 | |
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| 8 44 1 0 | |
| 8 45 1 0 | |
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| 14 51 1 0 | |
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| 16 53 1 0 | |
| 17 54 1 0 | |
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| 27 59 1 0 | |
| 29 60 1 0 | |
| 30 61 1 0 | |
| 32 62 1 0 | |
| 33 63 1 0 | |
| M END | |
| > <hERG> (25) | |
| 7.7400000000000002 | |
| $$$$ | |
| Sertindole | |
| RDKit 3D | |
| 57 61 0 0 0 0 0 0 0 0999 V2000 | |
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| 1 2 2 0 | |
| 2 3 1 0 | |
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| 22 23 2 0 | |
| 7 24 1 0 | |
| 24 25 2 0 | |
| 25 26 1 0 | |
| 26 27 2 0 | |
| 27 28 1 0 | |
| 28 29 2 0 | |
| 27 30 1 0 | |
| 2 31 1 0 | |
| 6 1 1 0 | |
| 15 10 1 0 | |
| 22 18 1 0 | |
| 29 24 1 0 | |
| 9 4 1 0 | |
| 1 32 1 0 | |
| 3 33 1 0 | |
| 6 34 1 0 | |
| 8 35 1 0 | |
| 10 36 1 0 | |
| 11 37 1 0 | |
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| 20 52 1 0 | |
| 21 53 1 0 | |
| 25 54 1 0 | |
| 26 55 1 0 | |
| 28 56 1 0 | |
| 29 57 1 0 | |
| M END | |
| > <hERG> (26) | |
| 7.8499999999999996 | |
| $$$$ | |
| Sildenafil | |
| RDKit 3D | |
| 63 66 0 0 0 0 0 0 0 0999 V2000 | |
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| 1.0197 0.9487 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1139 0.6087 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.7405 0.7579 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1 2 1 0 | |
| 2 3 2 0 | |
| 3 4 1 0 | |
| 4 5 2 0 | |
| 5 6 1 0 | |
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| 6 1 1 0 | |
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| 30 59 1 0 | |
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| 31 62 1 0 | |
| 31 63 1 0 | |
| M END | |
| > <hERG> (27) | |
| 4 | |
| $$$$ | |
| Sparfloxacin | |
| RDKit 3D | |
| 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| -0.4860 0.4866 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0992 1.7954 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2410 2.2310 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2380 1.3285 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9129 0.0090 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5597 -0.3843 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.9498 -0.8619 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2672 -0.4536 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7002 0.7547 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6760 1.7347 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0417 2.8448 0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1530 1.0281 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9899 0.2058 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -5.1658 0.7703 2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.8172 4.0769 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4705 3.8156 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0553 1.7162 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -3.4409 -2.1807 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6360 -1.1402 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5256 0.3766 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5076 -0.8306 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -4.7887 1.0819 3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
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| 6 1 1 0 | |
| 18 16 1 0 | |
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| 11 4 1 0 | |
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| 23 40 1 1 | |
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| 27 45 1 0 | |
| 27 46 1 0 | |
| 27 47 1 0 | |
| 28 48 1 0 | |
| 28 49 1 0 | |
| 28 50 1 0 | |
| M END | |
| > <hERG> (28) | |
| 4.5800000000000001 | |
| $$$$ | |
| Terfenadine | |
| RDKit 3D | |
| 76 79 0 0 0 0 0 0 0 0999 V2000 | |
| 2.8921 0.6507 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4395 -0.2285 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4 42 1 0 | |
| 6 43 1 0 | |
| 6 44 1 0 | |
| 7 45 1 0 | |
| 7 46 1 0 | |
| 8 47 1 0 | |
| 8 48 1 0 | |
| 9 49 1 0 | |
| 9 50 1 0 | |
| 10 51 1 1 | |
| 12 52 1 0 | |
| 13 53 1 0 | |
| 15 54 1 0 | |
| 16 55 1 0 | |
| 18 56 1 0 | |
| 18 57 1 0 | |
| 18 58 1 0 | |
| 19 59 1 0 | |
| 19 60 1 0 | |
| 19 61 1 0 | |
| 20 62 1 0 | |
| 20 63 1 0 | |
| 20 64 1 0 | |
| 21 65 1 0 | |
| 24 66 1 0 | |
| 25 67 1 0 | |
| 26 68 1 0 | |
| 27 69 1 0 | |
| 28 70 1 0 | |
| 30 71 1 0 | |
| 31 72 1 0 | |
| 32 73 1 0 | |
| 33 74 1 0 | |
| 34 75 1 0 | |
| 35 76 1 0 | |
| M END | |
| > <hERG> (29) | |
| 6.8899999999999997 | |
| $$$$ | |
| Thioridazine | |
| RDKit 3D | |
| 51 54 0 0 0 0 0 0 0 0999 V2000 | |
| -1.1356 -4.8023 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4680 -5.1585 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4445 -4.1855 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0992 -2.8503 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7513 -2.4597 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7883 -3.4773 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3863 -1.1115 0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2736 0.0061 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6693 -0.1592 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4702 -1.7421 0.2653 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5334 0.9529 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0366 2.2495 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6661 2.4492 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8062 1.3405 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0258 4.1115 0.5929 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2299 4.1983 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0011 -0.8668 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9399 -0.5352 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4108 -0.3788 0.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
| 3.3350 -0.2341 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1585 1.0962 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9056 2.2534 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2914 1.8981 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5194 0.7517 1.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0350 0.3303 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3577 -5.5484 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7488 -6.1832 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4902 -4.4732 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2751 -3.2705 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6106 0.8108 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7252 3.0902 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7442 1.5544 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8006 5.1945 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9619 4.0238 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4267 3.4618 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0187 -0.0751 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3834 -1.7303 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8831 -1.3291 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5964 0.3702 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6964 -1.3183 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3778 -0.3190 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1778 -1.0608 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0567 1.2961 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3281 1.0320 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8447 2.5301 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4618 3.1380 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3706 1.7002 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0971 2.7679 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0575 -0.0577 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0297 1.1675 3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3988 -0.4484 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 2 0 | |
| 2 3 1 0 | |
| 3 4 2 0 | |
| 4 5 1 0 | |
| 5 6 2 0 | |
| 5 7 1 0 | |
| 7 8 1 0 | |
| 8 9 2 0 | |
| 9 10 1 0 | |
| 9 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 13 15 1 0 | |
| 15 16 1 0 | |
| 7 17 1 0 | |
| 17 18 1 0 | |
| 18 19 1 0 | |
| 19 20 1 0 | |
| 20 21 1 0 | |
| 21 22 1 0 | |
| 22 23 1 0 | |
| 23 24 1 0 | |
| 24 25 1 0 | |
| 6 1 1 0 | |
| 14 8 1 0 | |
| 24 19 1 0 | |
| 10 4 1 0 | |
| 1 26 1 0 | |
| 2 27 1 0 | |
| 3 28 1 0 | |
| 6 29 1 0 | |
| 11 30 1 0 | |
| 12 31 1 0 | |
| 14 32 1 0 | |
| 16 33 1 0 | |
| 16 34 1 0 | |
| 16 35 1 0 | |
| 17 36 1 0 | |
| 17 37 1 0 | |
| 18 38 1 0 | |
| 18 39 1 0 | |
| 19 40 1 1 | |
| 20 41 1 0 | |
| 20 42 1 0 | |
| 21 43 1 0 | |
| 21 44 1 0 | |
| 22 45 1 0 | |
| 22 46 1 0 | |
| 23 47 1 0 | |
| 23 48 1 0 | |
| 25 49 1 0 | |
| 25 50 1 0 | |
| 25 51 1 0 | |
| M END | |
| > <hERG> (30) | |
| 7.4500000000000002 | |
| $$$$ | |
| Verapamil | |
| RDKit 3D | |
| 71 72 0 0 0 0 0 0 0 0999 V2000 | |
| -3.7620 -0.0775 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8422 0.4907 -2.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -1.4258 -0.1893 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7800 -0.2748 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5186 -1.1016 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5704 -0.5824 -1.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0909 0.7488 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5407 1.0376 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8057 0.3495 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7803 -0.5314 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9483 -1.1676 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1638 -0.9294 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2048 -0.0376 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0288 0.5987 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4354 0.1471 0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5075 0.9895 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3572 -1.5118 2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3559 -2.4061 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6371 -1.5707 -1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7275 2.0729 -2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.0833 2.8024 -2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7923 2.8038 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3836 0.0492 -3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7877 -0.2929 -4.3818 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1245 0.6415 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9338 0.0810 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3803 -1.2455 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0163 -1.9835 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2187 -1.4099 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1545 -1.7203 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.6707 -3.0382 2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3090 0.7457 2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1870 2.1609 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5017 -1.2221 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7382 0.3133 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5881 0.7158 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4624 -0.7719 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2481 -2.1146 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8826 -1.2101 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3021 1.4727 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8985 1.0117 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7212 0.8262 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7134 2.1189 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8478 -0.7361 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8740 -1.8449 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0412 1.2992 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8853 0.6068 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2393 2.0203 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.5450 0.9933 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7211 -3.2762 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.3794 -2.7673 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0557 -1.8971 4.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4314 -1.1909 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0805 -1.8802 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2436 -2.4688 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2675 2.2509 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9384 3.8250 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5709 2.8842 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7769 2.3114 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0085 2.6025 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8600 3.8884 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7507 2.5366 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7616 1.6487 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3309 -3.0131 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9542 -2.0399 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8632 -3.7774 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.2828 -3.2393 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3165 -3.1324 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1361 2.4606 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6933 2.5372 3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.6743 2.6099 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 | |
| 2 3 1 0 | |
| 3 4 1 0 | |
| 4 5 1 0 | |
| 5 6 1 0 | |
| 6 7 1 0 | |
| 7 8 1 0 | |
| 8 9 1 0 | |
| 9 10 2 0 | |
| 10 11 1 0 | |
| 11 12 2 0 | |
| 12 13 1 0 | |
| 13 14 2 0 | |
| 13 15 1 0 | |
| 15 16 1 0 | |
| 12 17 1 0 | |
| 17 18 1 0 | |
| 6 19 1 0 | |
| 2 20 1 0 | |
| 20 21 1 0 | |
| 20 22 1 0 | |
| 2 23 1 6 | |
| 23 24 3 0 | |
| 1 25 2 0 | |
| 25 26 1 0 | |
| 26 27 2 0 | |
| 27 28 1 0 | |
| 28 29 2 0 | |
| 27 30 1 0 | |
| 30 31 1 0 | |
| 26 32 1 0 | |
| 32 33 1 0 | |
| 29 1 1 0 | |
| 14 9 1 0 | |
| 3 34 1 0 | |
| 3 35 1 0 | |
| 4 36 1 0 | |
| 4 37 1 0 | |
| 5 38 1 0 | |
| 5 39 1 0 | |
| 7 40 1 0 | |
| 7 41 1 0 | |
| 8 42 1 0 | |
| 8 43 1 0 | |
| 10 44 1 0 | |
| 11 45 1 0 | |
| 14 46 1 0 | |
| 16 47 1 0 | |
| 16 48 1 0 | |
| 16 49 1 0 | |
| 18 50 1 0 | |
| 18 51 1 0 | |
| 18 52 1 0 | |
| 19 53 1 0 | |
| 19 54 1 0 | |
| 19 55 1 0 | |
| 20 56 1 0 | |
| 21 57 1 0 | |
| 21 58 1 0 | |
| 21 59 1 0 | |
| 22 60 1 0 | |
| 22 61 1 0 | |
| 22 62 1 0 | |
| 25 63 1 0 | |
| 28 64 1 0 | |
| 29 65 1 0 | |
| 31 66 1 0 | |
| 31 67 1 0 | |
| 31 68 1 0 | |
| 33 69 1 0 | |
| 33 70 1 0 | |
| 33 71 1 0 | |
| M END | |
| > <hERG> (31) | |
| 6.8399999999999999 | |
| $$$$ |
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