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test_input_sdf.sdf
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H1_Bepotastine
RDKit 3D
52 54 0 0 1 0 0 0 0 0999 V2000
6.2601 3.8627 -0.7580 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 0.2169 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2627 2.0029 -1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8739 -0.0429 -1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 0.1387 1.0997 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 -2.0119 -1.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -0.2713 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 -0.5144 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 0.7694 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -0.8975 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 0.3674 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 -0.1850 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 -0.2607 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 -0.2099 0.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9298 1.0111 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 0.8232 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -1.6155 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 1.1819 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 1.4155 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0746 -2.4482 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 2.1194 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 2.3564 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -3.7187 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1831 -1.3082 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 0.8975 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 1.7496 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5642 -1.0250 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 -1.8665 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 -0.5299 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 1.1766 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 -1.1314 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 0.5917 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 -1.1306 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6737 -0.4399 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8204 -0.2159 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 1.8686 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0396 1.1941 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 0.7355 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 1.1402 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -2.1177 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 2.3889 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 2.8085 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 -4.3824 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -3.5132 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 -5.1069 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0410 1.8004 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0
2 7 1 0
2 14 1 0
3 20 1 0
3 52 1 0
4 20 2 0
5 10 1 0
5 11 1 0
5 12 1 0
6 17 2 0
6 26 1 0
7 8 1 0
7 9 1 0
7 28 1 0
8 10 1 0
8 29 1 0
8 30 1 0
9 11 1 0
9 31 1 0
9 32 1 0
10 33 1 0
10 34 1 0
11 35 1 0
11 36 1 0
12 13 1 0
12 37 1 0
12 38 1 0
13 15 1 0
13 39 1 0
13 40 1 0
14 16 1 0
14 17 1 0
14 41 1 1
15 20 1 0
15 42 1 0
15 43 1 0
16 18 2 0
16 19 1 0
17 21 1 0
18 22 1 0
18 44 1 0
19 23 2 0
19 45 1 0
21 24 2 0
21 46 1 0
22 25 2 0
22 47 1 0
23 25 1 0
23 48 1 0
24 27 1 0
24 49 1 0
26 27 2 0
26 50 1 0
27 51 1 0
M END
> <compoud_name> (1)
H1_Bepotastine
> <SMILES> (1)
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])(OC([H])(c2nc([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]
> <cid> (1)
2350
> <category> (1)
N
> <inchi> (1)
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m1/s1
> <Energy> (1)
49.1758
$$$$
H1_Quifenadine
RDKit 3D
45 48 0 0 1 0 0 0 0 0999 V2000
0.1106 0.2102 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 1.0770 -0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 -1.1209 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 0.1166 0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0299 1.3864 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7971 -1.0339 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -1.0584 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 0.2772 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 0.2796 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 0.1255 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 1.3230 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -1.1857 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 2.0636 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 -2.0428 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 1.6708 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 -1.5543 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 3.1310 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 -3.2227 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 2.7377 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 -2.7364 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 3.4721 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 -3.5700 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -2.0675 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 0.0967 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 1.9630 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 2.0685 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 -1.1104 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -1.8820 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -1.8918 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -1.1596 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 0.0638 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 0.8670 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 0.8576 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 0.0986 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 1.1516 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 1.8245 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0856 -1.7976 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 1.0941 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -0.9178 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 3.6927 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3308 -3.8683 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7962 2.9864 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 -3.0022 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 4.2999 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -4.4872 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
1 35 1 0
2 5 1 0
2 8 1 0
2 9 1 0
3 4 1 0
3 6 1 0
3 7 1 0
3 23 1 0
4 5 1 0
4 10 1 0
4 24 1 1
5 25 1 0
5 26 1 0
6 8 1 0
6 27 1 0
6 28 1 0
7 9 1 0
7 29 1 0
7 30 1 0
8 31 1 0
8 32 1 0
9 33 1 0
9 34 1 0
10 11 1 0
10 12 1 0
11 13 2 0
11 15 1 0
12 14 2 0
12 16 1 0
13 17 1 0
13 36 1 0
14 18 1 0
14 37 1 0
15 19 2 0
15 38 1 0
16 20 2 0
16 39 1 0
17 21 2 0
17 40 1 0
18 22 2 0
18 41 1 0
19 21 1 0
19 42 1 0
20 22 1 0
20 43 1 0
21 44 1 0
22 45 1 0
M END
> <compoud_name> (2)
H1_Quifenadine
> <SMILES> (2)
[H]OC(c1c([H])c([H])c([H])c([H])c1[H])(c1c([H])c([H])c([H])c([H])c1[H])C1([H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
> <cid> (2)
65600
> <category> (2)
N
> <inchi> (2)
InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2/t19-/m1/s1
> <Energy> (2)
84.891
$$$$
H1_Rupatadine
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
6.5298 3.3080 0.0562 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 1.1440 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 -2.5028 1.6263 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -0.2932 -1.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 0.2017 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 -0.6401 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 1.6779 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 -0.2907 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 1.9571 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 -0.3064 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 1.4670 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 0.5760 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -1.7730 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 0.4917 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 -0.5108 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -1.4219 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 -2.3194 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 0.8945 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 1.4705 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8769 1.3617 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 -3.7014 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3729 2.3200 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 2.2679 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 1.0467 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 0.2290 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 -4.4730 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -3.8347 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 0.5316 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0633 -0.1364 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 0.6338 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 -1.7154 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 -0.4557 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 1.9818 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 2.3217 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4699 -0.5848 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7127 -0.8992 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2287 3.0211 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 1.7824 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 1.1445 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 2.5558 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 0.0536 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5182 -1.1506 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -2.0361 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4795 -0.8292 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 1.5029 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5326 1.3154 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 -4.1805 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 3.0064 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 1.5606 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 0.0859 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -5.5486 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -4.3969 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0471 -0.5796 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1536 0.6818 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7913 -0.2348 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 1.5422 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0
2 8 1 0
2 9 1 0
2 11 1 0
3 13 2 0
3 27 1 0
4 25 2 0
4 29 1 0
5 6 1 0
5 7 1 0
5 10 2 3
6 8 1 0
6 31 1 0
6 32 1 0
7 9 1 0
7 33 1 0
7 34 1 0
8 35 1 0
8 36 1 0
9 37 1 0
9 38 1 0
10 12 1 0
10 13 1 0
11 18 1 0
11 39 1 0
11 40 1 0
12 14 2 0
12 19 1 0
13 17 1 0
14 15 1 0
14 20 1 0
15 16 1 0
15 41 1 0
15 42 1 0
16 17 1 0
16 43 1 0
16 44 1 0
17 21 2 0
18 24 2 0
18 25 1 0
19 22 2 0
19 45 1 0
20 23 2 0
20 46 1 0
21 26 1 0
21 47 1 0
22 23 1 0
22 48 1 0
24 28 1 0
24 49 1 0
25 50 1 0
26 27 2 0
26 51 1 0
27 52 1 0
28 29 2 0
28 30 1 0
29 53 1 0
30 54 1 0
30 55 1 0
30 56 1 0
M END
> <compoud_name> (3)
H1_Rupatadine
> <SMILES> (3)
[H]c1nc2c(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])c(Cl)c([H])c([H])c1C2=C1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])nc([H])c(C([H])([H])[H])c2[H])C([H])([H])C1([H])[H]
> <cid> (3)
133017
> <category> (3)
N
> <inchi> (3)
InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
> <Energy> (3)
119.976
$$$$