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philopon/test.sdf

Created October 24, 2018 17:42
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test.sdf
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
-0.3471 -1.0111 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 -0.7561 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-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
12 13 2 0
13 14 1 0
14 15 2 0
9 16 2 0
7 17 1 0
6 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
3 22 1 0
5 1 1 0
15 10 1 0
17 2 1 0
1 23 1 0
1 24 1 0
2 25 1 6
4 26 1 1
5 27 1 0
5 28 1 0
6 29 1 1
7 30 1 1
11 31 1 0
12 32 1 0
13 33 1 0
14 34 1 0
15 35 1 0
17 36 1 0
17 37 1 0
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
2.0317 -0.3627 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -1.6673 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -2.5511 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -0.5488 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
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
7.6472 2.0466 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3027 -0.2985 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -3.2767 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8222 2.7705 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4015 4.2276 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5317 3.4261 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0659 1.1453 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-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
17 18 1 0
17 19 1 0
17 20 1 0
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
19 61 1 0
19 62 1 0
19 63 1 0
22 64 1 0
23 65 1 0
26 66 1 0
27 67 1 0
28 68 1 0
29 69 1 0
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
-4.8354 -1.1544 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
-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
1.2241 3.7668 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 1.0289 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-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
$$$$
Risperidone
RDKit 3D
57 61 0 0 0 0 0 0 0 0999 V2000
-7.7070 0.8031 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3295 0.2692 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8367 0.4510 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 -0.0183 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 -0.1288 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9714 0.0086 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 -0.4106 -2.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 -0.6094 -1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -0.4954 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 -0.1115 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 0.1247 1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -0.7368 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 0.5774 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 0.3633 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -0.2494 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 0.0282 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 0.1836 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 1.3263 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 1.6144 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0379 0.3531 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3723 1.2861 1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7422 1.1783 2.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
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> <hERG> (5)
6.79
$$$$
Ziprasidone
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
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M END
> <hERG> (6)
6.8200000000000003
$$$$
Raw
train.sdf
Amitriptyline
RDKit 3D
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M END
> <hERG> (1)
5
$$$$
Astemizole
RDKit 3D
65 69 0 0 0 0 0 0 0 0999 V2000
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M END
> <hERG> (2)
9.0399999999999991
$$$$
Azimilide
RDKit 3D
60 63 0 0 0 0 0 0 0 0999 V2000
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4.8264 -1.3186 -3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 0.1167 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 1.8847 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 3.3155 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 2.4696 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 1.3693 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -0.5566 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 0.5277 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -0.5602 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1370 1.1404 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 0.5963 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -1.0749 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 1.2738 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1716 1.3286 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4471 1.1688 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0480 -0.2981 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5224 -0.7321 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3504 -2.2388 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1525 -2.2368 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4324 -2.3286 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6596 -1.8431 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1861 -0.7266 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1574 -2.1107 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
17 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
27 30 1 0
16 31 2 0
1 32 1 0
6 1 1 0
11 7 1 0
18 14 1 0
29 24 1 0
2 33 1 0
3 34 1 0
5 35 1 0
6 36 1 0
8 37 1 0
9 38 1 0
12 39 1 0
15 40 1 0
15 41 1 0
20 42 1 0
20 43 1 0
21 44 1 0
21 45 1 0
22 46 1 0
22 47 1 0
23 48 1 0
23 49 1 0
25 50 1 0
25 51 1 0
26 52 1 0
26 53 1 0
28 54 1 0
28 55 1 0
29 56 1 0
29 57 1 0
30 58 1 0
30 59 1 0
30 60 1 0
M END
> <hERG> (3)
6.25
$$$$
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
-2.4744 -3.2023 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-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
4.6365 0.1287 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 1.1569 -1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -1.0811 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -2.2046 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 -2.2661 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
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
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-7.9497 2.2329 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2889 1.6084 2.8199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-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
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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
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-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
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-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
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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
-3.8720 -0.5543 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 0.6561 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-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
-9.5797 -1.6990 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1850 -1.8390 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-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
$$$$
E_4031
RDKit 3D
61 63 0 0 0 0 0 0 0 0999 V2000
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6.3032 -1.0263 0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0680 0.2574 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 -0.3033 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6740 0.7312 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3542 -1.3886 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5581 2.0665 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2401 0.2952 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
13 15 1 0
1 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 2 0
25 27 2 0
25 28 1 0
6 1 1 0
14 9 1 0
23 18 1 0
1 29 1 0
2 30 1 0
2 31 1 0
3 32 1 0
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5 35 1 0
6 36 1 0
6 37 1 0
7 38 1 0
7 39 1 0
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8 41 1 0
10 42 1 0
11 43 1 0
12 44 1 0
15 45 1 0
15 46 1 0
15 47 1 0
18 48 1 0
19 49 1 0
19 50 1 0
20 51 1 0
20 52 1 0
21 53 1 0
22 54 1 0
22 55 1 0
23 56 1 0
23 57 1 0
24 58 1 0
28 59 1 0
28 60 1 0
28 61 1 0
M END
> <hERG> (12)
8.1099999999999994
$$$$
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
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-5.5774 1.1903 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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2.8106 -0.3597 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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0.4259 3.0667 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
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9 27 1 0
6 1 1 0
13 8 1 0
26 24 1 0
19 11 1 0
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10 39 1 0
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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
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0.7316 0.9282 2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-3.5908 0.7251 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2461 1.8415 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 23 2 0
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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
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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
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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
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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
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-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
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-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
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-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
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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
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-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
9.7871 -1.0816 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
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
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
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
0.7771 -2.2349 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 -0.7229 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 -0.6956 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 -0.6439 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 3.6188 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3609 -2.2465 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6607 -2.1961 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -3.5234 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3015 -2.5198 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 -3.7976 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 -1.3186 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 -1.6717 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 -1.8297 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 -0.0192 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 1.9597 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 1.8339 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 1.7289 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2683 -0.9506 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0603 0.4046 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 -1.3053 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6020 0.3818 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 -1.6111 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 0.1087 1.7861 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 2 0
7 8 1 0
8 9 1 0
6 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
12 15 1 0
15 16 2 0
15 17 1 0
10 18 1 0
18 19 1 0
19 20 1 0
3 21 1 0
1 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
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
19 37 1 0
19 38 1 0
20 39 1 0
20 40 1 0
22 41 1 0
22 42 1 0
23 43 1 6
24 44 1 6
25 45 1 0
25 46 1 0
26 47 1 0
27 48 1 0
27 49 1 0
28 50 1 0
28 51 1 0
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
4.0851 -0.1005 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -0.9605 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 -0.1735 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 0.3671 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 0.8038 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2373 1.0505 1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 -0.1605 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 -0.2904 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 -1.5763 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 -2.0572 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -2.9105 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6817 -3.7170 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 -2.8160 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6864 -1.4671 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0625 0.9844 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 1.8193 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 3.0115 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 3.8820 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 3.0640 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 1.8837 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -0.7302 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 0.2805 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -1.8336 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4600 -1.3446 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 0.6615 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 -0.8017 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 1.2216 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -0.3993 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 1.7750 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 1.3951 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 -1.1574 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 0.1326 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2737 2.1865 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
8 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
6 1 1 0
14 9 1 0
20 15 1 0
1 21 1 0
1 22 1 0
2 23 1 0
2 24 1 0
3 25 1 0
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4 27 1 0
4 28 1 0
5 29 1 6
6 30 1 0
7 31 1 0
7 32 1 0
8 33 1 0
9 34 1 0
10 35 1 0
10 36 1 0
11 37 1 0
11 38 1 0
12 39 1 0
12 40 1 0
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13 42 1 0
14 43 1 0
14 44 1 0
15 45 1 0
16 46 1 0
16 47 1 0
17 48 1 0
17 49 1 0
18 50 1 0
18 51 1 0
19 52 1 0
19 53 1 0
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
-3.6666 -1.0732 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7434 1.2434 -0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 1.6511 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 1.7359 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 0.3990 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -0.0216 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -0.0510 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 0.4320 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -0.3894 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9118 -1.3757 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1151 -2.0202 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3202 -1.6711 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3486 -0.6701 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1530 -0.0533 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
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
3.6520 2.0059 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 2.5429 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 -0.3504 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9419 -1.0140 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 0.6659 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 -0.8520 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5903 -0.3095 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -1.6566 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
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
7.5541 1.4104 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7493 1.8587 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8662 -0.3214 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9593 -0.7387 -1.9722 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
9 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
18 19 1 0
19 20 1 0
20 21 2 0
2 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
25 28 1 0
1 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
31 34 1 0
33 1 1 0
11 6 1 0
20 12 1 0
27 22 1 0
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
7 43 1 0
8 44 1 0
8 45 1 0
9 46 1 0
10 47 1 0
10 48 1 0
11 49 1 0
11 50 1 0
14 51 1 0
15 52 1 0
16 53 1 0
17 54 1 0
19 55 1 0
23 56 1 0
24 57 1 0
26 58 1 0
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
-4.1860 2.6462 2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 2.8023 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 1.9498 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 0.9018 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8989 0.7148 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7498 1.6121 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -0.3983 -0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 -0.8116 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4788 -0.2928 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 0.9061 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6151 0.6395 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 0.3076 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -0.8945 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 -0.6926 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 0.1267 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 0.0214 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 0.0252 0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8964 1.2393 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2739 0.7166 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0086 -0.6321 -0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 -1.0673 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3576 -2.2032 -0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0758 1.8125 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0244 1.5456 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9228 -1.7685 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3171 0.0706 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9400 -0.7485 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 0.9961 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 0.8478 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 -0.9181 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9180 1.8894 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4225 1.7583 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9450 0.6728 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 1.2867 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0
12 13 1 0
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17 18 1 0
18 19 1 0
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20 21 1 0
21 22 1 0
22 23 2 0
7 24 1 0
24 25 2 0
25 26 1 0
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27 28 1 0
28 29 2 0
27 30 1 0
2 31 1 0
6 1 1 0
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22 18 1 0
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10 36 1 0
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16 45 1 0
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25 54 1 0
26 55 1 0
28 56 1 0
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M END
> <hERG> (26)
7.8499999999999996
$$$$
Sildenafil
RDKit 3D
63 66 0 0 0 0 0 0 0 0999 V2000
-2.5502 1.9715 1.2553 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 1.5197 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4789 2.1470 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 2.3025 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 2.6740 1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
1.9826 0.5131 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 0.7579 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6806 0.2996 1.0683 S 0 0 0 0 0 0 0 0 0 0 0 0
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2.8156 -2.2312 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3442 -3.7470 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.4165 -1.2321 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -4.5038 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 -0.2166 2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 1.4788 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1551 1.0245 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 0.2565 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 0.6793 4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5573 0.1497 5.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1715 1.8903 5.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3569 -2.4512 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 -2.0904 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4764 -4.3065 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6554 -2.4318 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0114 -2.6456 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1257 -0.3987 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 -1.2865 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 -3.9166 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 -5.4105 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -4.8322 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
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5 6 1 0
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5 8 1 0
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9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
8 14 1 0
2 15 1 0
15 16 2 0
16 17 1 0
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18 19 1 0
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20 21 1 0
21 22 1 0
22 23 1 0
17 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
24 32 2 0
24 33 2 0
6 1 1 0
20 15 1 0
30 25 1 0
10 4 1 0
1 34 1 0
11 35 1 0
11 36 1 0
12 37 1 0
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13 39 1 0
13 40 1 0
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14 42 1 0
14 43 1 0
14 44 1 0
16 45 1 0
18 46 1 0
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22 48 1 0
22 49 1 0
23 50 1 0
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26 53 1 0
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29 58 1 0
30 59 1 0
30 60 1 0
31 61 1 0
31 62 1 0
31 63 1 0
M END
> <hERG> (27)
4
$$$$
Sparfloxacin
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
-0.4860 0.4866 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 1.7954 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 2.2310 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 1.3285 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.0090 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5597 -0.3843 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -1.6687 -0.0296 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 -0.8619 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2672 -0.4536 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 0.7547 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 1.7347 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 2.8448 0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1530 1.0281 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9899 0.2058 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4933 2.2696 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <hERG> (28)
4.5800000000000001
$$$$
Terfenadine
RDKit 3D
76 79 0 0 0 0 0 0 0 0999 V2000
2.8921 0.6507 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <hERG> (29)
6.8899999999999997
$$$$
Thioridazine
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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3.0297 1.1675 3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -0.4484 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <hERG> (30)
7.4500000000000002
$$$$
Verapamil
RDKit 3D
71 72 0 0 0 0 0 0 0 0999 V2000
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5.0288 0.5987 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 0.1471 0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
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7 41 1 0
8 42 1 0
8 43 1 0
10 44 1 0
11 45 1 0
14 46 1 0
16 47 1 0
16 48 1 0
16 49 1 0
18 50 1 0
18 51 1 0
18 52 1 0
19 53 1 0
19 54 1 0
19 55 1 0
20 56 1 0
21 57 1 0
21 58 1 0
21 59 1 0
22 60 1 0
22 61 1 0
22 62 1 0
25 63 1 0
28 64 1 0
29 65 1 0
31 66 1 0
31 67 1 0
31 68 1 0
33 69 1 0
33 70 1 0
33 71 1 0
M END
> <hERG> (31)
6.8399999999999999
$$$$
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