key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5
values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
CHEMBL2110675::en1_A6:R;A8:S;A11:R;A12:S;A17:R;A21:S;A24:R;A27:R | CHEMBL2110675 | 1 | 2 | 21,833 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -6.0938 0.1339 -2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8137 -0.9963 -2.6412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7497 -0.1288 -3.5679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0910 -1.2722 -1.3235 C ... |
CHEMBL2110662::en4_A3:R;A5:R;A7:S;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL2110662 | 4 | 1 | 21,835 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -3.6263 2.8081 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0192 2.2858 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1091 1.4456 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2128 -0.0001 1.3577 C ... |
CHEMBL2110662::en0_A3:R;A5:R;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL2110662 | 0 | 1 | 21,836 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 5.8255 2.0372 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6090 2.1677 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4110 2.2976 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1165 0.8228 -1.1284 C ... |
CHEMBL2110741::en0_A15:S;A34:S;A35:R | CHEMBL2110741 | 0 | 5 | 21,837 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.9745 4.1864 1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7983 2.7621 1.3404 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8596 2.9455 -0.0426 C 0 0 0 0 0 3 0 0 0 0 0 0\n 5.8096 1.7535 -0.7372 C ... |
CHEMBL2110804::en0_A1:R | CHEMBL2110804 | 0 | 1 | 21,842 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.5867 -0.6672 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3125 -0.2950 0.8960 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3334 -0.2932 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0946 0.0851 0.1762 N ... |
CHEMBL2110793::en1_A6:R | CHEMBL2110793 | 1 | 3 | 21,843 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -7.4973 -2.3505 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8647 -1.2532 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4823 -0.9098 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4962 -1.9939 -0.3397 C ... |
CHEMBL2110741::en3_A15:R;A34:R;A35:R | CHEMBL2110741 | 3 | 5 | 21,846 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 3.3365 -2.1656 2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2290 -1.5776 1.7707 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7196 -1.9120 0.6023 C 0 0 0 0 0 3 0 0 0 0 0 0\n 5.3109 -1.1881 -0.4032 C ... |
CHEMBL2110741::en4_A15:S;A34:S;A35:S | CHEMBL2110741 | 4 | 6 | 21,851 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 6.5598 -1.0672 2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4014 -0.5230 1.7591 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3776 0.5765 1.6993 C 0 0 0 0 0 3 0 0 0 0 0 0\n 5.0361 1.0664 0.5212 C ... |
CHEMBL2110804::en1_A1:S | CHEMBL2110804 | 1 | 1 | 21,857 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.7917 1.0581 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3569 0.4254 -0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4466 0.0337 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0927 -0.4881 0.3093 N ... |
CHEMBL2110577::en1_A2:R;A6:S;A8:R;A10:R;A12:S;A16:R;A18:S;A21:S;A23:R;A25:R;A27:S;A30:S;A34:R;A39:R;A43:S;A47:S;A49:S;A51:S | CHEMBL2110577 | 1 | 1 | 21,858 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -6.7373 -2.5946 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8394 -2.1420 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3765 -2.4691 0.3721 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4782 -1.5779 1.1070 O ... |
CHEMBL2110604::en0_A2:S;A3:S;A5:S;A7:R;A8:S;A10:R;A12:R;A14:S;A17:S;A19:S;A21:R;A23:R;A26:S;A30:R | CHEMBL2110604 | 0 | 2 | 21,859 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 6.6222 -2.2301 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9180 -2.0583 -1.1047 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9208 -0.8224 -0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.3009 -0.8891 0.3703 C ... |
CHEMBL2110577::en0_A2:R;A6:S;A8:R;A10:R;A12:S;A16:R;A18:S;A21:R;A23:R;A25:S;A27:R;A30:R;A34:R;A39:R;A43:R;A47:R;A49:R;A51:R | CHEMBL2110577 | 0 | 1 | 21,861 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -4.7426 0.5424 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8439 -0.4909 -2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6425 -1.0232 -1.5898 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7092 -0.0795 -0.9634 O ... |
CHEMBL2110830::en3_A2:S;A6:R;A18:S;A21:S | CHEMBL2110830 | 3 | 1 | 21,862 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.7606 0.8284 -2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8778 0.2609 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9235 0.1347 -0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0912 0.9245 1.0867 O ... |
CHEMBL2110675::en2_A6:S;A8:R;A11:R;A12:S;A17:R;A21:S;A24:R;A27:R | CHEMBL2110675 | 2 | 2 | 21,863 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 7.6854 -0.2944 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8985 0.7132 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5874 0.9189 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7853 1.0056 -0.6938 C ... |
CHEMBL2110830::en1_A2:S;A6:S;A18:S;A21:S | CHEMBL2110830 | 1 | 1 | 21,865 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.8052 0.8704 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8512 0.2468 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8466 -0.0700 1.0738 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2540 0.0128 2.3919 O ... |
CHEMBL2110830::en0_A2:R;A6:S;A18:S;A21:S | CHEMBL2110830 | 0 | 1 | 21,866 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.4734 -0.3603 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7179 -0.5747 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9386 -0.3705 -0.0543 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7143 0.1347 -1.0478 O ... |
CHEMBL2110846::en0_A5:S;A7:S;A9:S;A11:S | CHEMBL2110846 | 0 | 3 | 21,867 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 2.5953 -1.3754 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8694 -0.4025 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9136 0.7646 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6575 0.5658 0.4941 N ... |
CHEMBL2110846::en1_A5:R;A7:S;A9:S;A11:S | CHEMBL2110846 | 1 | 2 | 21,870 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 2.2722 1.5099 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8101 0.2366 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0444 -0.6133 0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7925 -0.5343 0.0516 N ... |
CHEMBL2110590::en4_A2:S;A3:S;A5:S;A6:R;A8:S;A9:S;A11:R;A13:S;A18:R;A20:S;A26:S;A28:R;A42:R;A45:S;A47:R | CHEMBL2110590 | 4 | 4 | 21,872 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n 0.3909 -1.9627 3.7738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6300 -1.6699 2.5157 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9923 -1.6787 1.9492 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3232 -0.7516 0.7419 C ... |
CHEMBL2110741::en2_A15:S;A34:R;A35:R | CHEMBL2110741 | 2 | 4 | 21,876 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 10.6399 2.1934 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4796 1.3298 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3311 2.2524 -0.0575 C 0 0 0 0 0 3 0 0 0 0 0 0\n 7.2405 1.6407 0.2892 C ... |
CHEMBL2110830::en4_A2:R;A6:S;A18:R;A21:S | CHEMBL2110830 | 4 | 1 | 21,880 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.7128 -1.4710 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8746 -1.0397 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9634 -0.0368 -0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5942 1.1019 -0.6467 O ... |
CHEMBL2110846::en2_A5:S;A7:R;A9:S;A11:S | CHEMBL2110846 | 2 | 2 | 21,881 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n -2.7467 -1.2231 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7908 -0.6603 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8019 -0.2181 -0.5538 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4710 -0.7830 -0.6703 N ... |
CHEMBL2110577::en3_A2:S;A6:R;A8:S;A10:S;A12:R;A16:R;A18:S;A21:R;A23:R;A25:S;A27:R;A30:R;A34:S;A39:S;A43:S;A47:R;A49:S;A51:R | CHEMBL2110577 | 3 | 2 | 21,883 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -5.5857 1.9073 -3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6905 1.7322 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3466 2.2501 -1.0410 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4479 1.0400 -1.0804 O ... |
CHEMBL2110790::en0_A2:R;A6:R;A16:S;A24:R;A26:R | CHEMBL2110790 | 0 | 1 | 21,885 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n -0.9078 2.4956 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5984 1.3367 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0634 2.2705 0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1055 3.0084 0.1927 C ... |
CHEMBL2107813::en2_A2:S;A4:S;A5:S;A13:R;A14:R;A17:S;A22:R;A39:R;A43:S | CHEMBL2107813 | 2 | 18 | 21,886 | [
"\n RDKit 3D\n\n142144 0 0 0 0 0 0 0 0999 V2000\n 0.3379 -5.1412 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3987 -4.6848 2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2031 -3.1302 2.6361 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3244 -2.8302 3.9941 C ... |
CHEMBL2110590::en2_A2:S;A3:S;A5:R;A6:R;A8:R;A9:R;A11:S;A13:S;A18:S;A20:R;A26:S;A28:S;A42:S;A45:R;A47:S | CHEMBL2110590 | 2 | 6 | 21,904 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n -4.1015 4.0587 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1648 4.1195 -0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3701 3.5325 -1.6134 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6818 2.0549 -1.6093 C ... |
CHEMBL2110803::en2_A1:S;A4:R;A15:S;A16:S;A21:S | CHEMBL2110803 | 2 | 1 | 21,910 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 0.6956 0.8253 2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6459 0.2024 1.4748 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3341 1.4567 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9431 1.4389 0.6578 C ... |
CHEMBL2110604::en2_A2:S;A3:R;A5:R;A7:S;A8:S;A10:R;A12:S;A14:S;A17:S;A19:S;A21:S;A23:S;A26:R;A30:R | CHEMBL2110604 | 2 | 3 | 21,911 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -3.6459 -0.3444 3.2968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3943 -0.4467 1.9679 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5516 -0.1383 1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0958 0.6434 -0.1137 C ... |
CHEMBL2110669::en0_A3:R;A5:R;A6:S;A8:S;A9:R;A11:R;A13:R;A18:R;A24:R | CHEMBL2110669 | 0 | 2 | 21,914 | [
"\n RDKit 3D\n\n 61 67 0 0 0 0 0 0 0 0999 V2000\n 2.5621 -2.8944 2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6341 -2.0539 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9135 -1.9851 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5034 -1.9546 0.6901 C ... |
CHEMBL2110830::en2_A2:R;A6:R;A18:S;A21:S | CHEMBL2110830 | 2 | 1 | 21,916 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.3737 1.0034 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0746 0.3736 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9089 0.0770 -0.2614 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8523 0.5596 -1.0861 O ... |
CHEMBL2110846::en4_A5:S;A7:S;A9:R;A11:S | CHEMBL2110846 | 4 | 3 | 21,917 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 2.4979 0.3651 -1.7911 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9730 0.1035 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1825 0.2891 0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9198 0.4110 0.6179 N ... |
CHEMBL2110803::en0_A1:R;A15:R;A16:S;A19:R;A21:R | CHEMBL2110803 | 0 | 3 | 21,920 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -0.8530 -0.5847 2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7687 -0.4700 1.2134 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7184 0.9319 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2991 0.8587 -0.3988 C ... |
CHEMBL2110725::en2_A2:R;A9:R;A13:R;A19:S;A21:S;A46:S;A47:R;A53:R;A58:R | CHEMBL2110725 | 2 | 2 | 21,923 | [
"\n RDKit 3D\n\n113121 0 0 0 0 0 0 0 0999 V2000\n 5.3248 3.9790 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2013 3.0599 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5175 1.9219 0.7399 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2125 2.2421 2.0761 C ... |
CHEMBL2110846::en3_A5:R;A7:R;A9:S;A11:S | CHEMBL2110846 | 3 | 3 | 21,925 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n -2.6261 0.2336 -1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9417 -0.0381 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0614 0.0086 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6592 -0.1240 0.4481 N ... |
CHEMBL2110803::en1_A1:R;A4:R;A15:R;A16:S;A19:R;A21:R | CHEMBL2110803 | 1 | 2 | 21,928 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 0.3201 -0.0977 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5002 0.0598 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4374 1.5057 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9566 1.2682 -0.6114 C ... |
CHEMBL2110850::en4_A1:S;A7:S;A10:S;A11:S;A14:S;A16:R;A30:R | CHEMBL2110850 | 4 | 3 | 21,930 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -3.6406 1.7980 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4894 0.2339 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4018 -0.4982 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7987 -0.3466 -0.5137 C ... |
CHEMBL2110884::en3_A6:S;A8:R;A26:S | CHEMBL2110884 | 3 | 1 | 21,933 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.6611 2.3180 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3545 0.7182 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0358 0.4001 2.2357 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0503 0.2006 0.8264 C ... |
CHEMBL2110725::en1_A2:S;A9:S;A13:R;A19:S;A21:S;A46:S;A47:R;A53:R;A58:R | CHEMBL2110725 | 1 | 2 | 21,934 | [
"\n RDKit 3D\n\n113121 0 0 0 0 0 0 0 0999 V2000\n 3.1733 1.5842 2.7804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5919 1.3009 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5789 1.8714 0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2665 3.1765 0.6737 C ... |
CHEMBL2110789::en0_A2:S;A5:S;A7:R;A12:S;A21:R;A29:S | CHEMBL2110789 | 0 | 1 | 21,936 | [
"\n RDKit 3D\n\n 64 70 0 0 0 0 0 0 0 0999 V2000\n -4.4901 1.0466 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8540 -0.3384 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4228 -0.1772 0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5655 -0.1985 2.0636 C ... |
CHEMBL2110725::en0_A2:R;A9:S;A13:R;A19:S;A21:S;A46:S;A47:R;A53:R;A58:R | CHEMBL2110725 | 0 | 2 | 21,937 | [
"\n RDKit 3D\n\n113121 0 0 0 0 0 0 0 0999 V2000\n -6.9647 1.2225 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7200 0.0316 -2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5572 0.4267 -1.0918 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4422 -0.6518 -1.4285 C ... |
CHEMBL2110789::en1_A2:R;A5:R;A7:R;A12:S;A21:R;A29:S | CHEMBL2110789 | 1 | 1 | 21,939 | [
"\n RDKit 3D\n\n 64 70 0 0 0 0 0 0 0 0999 V2000\n -4.6346 0.9810 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7897 -0.3996 -0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3750 -0.1104 -0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6907 -1.4102 -0.8174 C ... |
CHEMBL2110590::en0_A2:R;A3:S;A5:S;A6:S;A8:S;A9:S;A11:R;A13:S;A18:R;A20:R;A26:R;A28:S;A42:S;A45:S;A47:R | CHEMBL2110590 | 0 | 6 | 21,940 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n -1.6031 -4.6909 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2157 -3.8116 0.7352 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3155 -3.1201 -0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7934 -1.8589 -0.7208 C ... |
CHEMBL2107813::en1_A2:R;A4:R;A5:S;A13:R;A14:R;A17:S;A22:R;A39:R;A43:S | CHEMBL2107813 | 1 | 20 | 21,946 | [
"\n RDKit 3D\n\n142144 0 0 0 0 0 0 0 0999 V2000\n -3.6220 -2.6311 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3643 -2.3682 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0938 -1.8507 1.8429 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2009 -3.1598 2.0994 C ... |
CHEMBL2110900::en0_A3:R | CHEMBL2110900 | 0 | 3 | 21,966 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -2.8821 -1.6586 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0619 -1.9363 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9339 -3.0767 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2659 -0.7755 -0.5845 C ... |
CHEMBL2110893::en3_A3:S;A8:R | CHEMBL2110893 | 3 | 2 | 21,969 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -1.9696 2.0748 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4379 1.0863 0.6580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5695 2.0365 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8070 -0.1182 0.6727 C ... |
CHEMBL2110936::en0_A1:R;A3:S | CHEMBL2110936 | 0 | 2 | 21,971 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.8259 -2.9566 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3451 -1.6876 -0.6015 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7986 -1.3271 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3581 0.1071 -0.2081 C ... |
CHEMBL2110884::en1_A6:S;A8:S;A26:S | CHEMBL2110884 | 1 | 1 | 21,973 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.2161 -1.1830 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4731 -1.7987 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5516 -2.6900 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6820 -0.5753 0.2837 C ... |
CHEMBL2110884::en2_A6:R;A8:R;A26:S | CHEMBL2110884 | 2 | 1 | 21,974 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.0672 2.3127 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9569 0.6308 -2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5864 0.0459 -2.7321 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0527 0.3880 -1.0454 C ... |
CHEMBL2110803::en3_A1:R;A4:R;A12:S;A15:R;A16:S;A21:S | CHEMBL2110803 | 3 | 3 | 21,975 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 1.0558 2.2675 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9016 0.6238 0.4519 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8302 -0.1084 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2639 -1.3220 0.3440 C ... |
CHEMBL2110850::en1_A1:R;A7:S;A10:R;A11:S;A14:S;A16:R;A30:R | CHEMBL2110850 | 1 | 3 | 21,978 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.5490 -1.8712 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8857 -0.6451 0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5980 0.3788 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9815 0.6105 -0.4718 C ... |
CHEMBL2110884::en0_A6:R;A8:S;A26:S | CHEMBL2110884 | 0 | 1 | 21,981 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.3601 -0.9513 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6027 0.2002 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7537 1.1987 2.5383 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5517 0.6925 0.5069 C ... |
CHEMBL2110884::en4_A6:R;A8:S;A26:R | CHEMBL2110884 | 4 | 1 | 21,982 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.1899 2.4461 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2807 0.7641 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2430 0.4016 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2354 0.1942 0.0210 C ... |
CHEMBL2110893::en1_A3:S;A8:S | CHEMBL2110893 | 1 | 2 | 21,983 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -2.0802 2.5890 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4690 1.0449 -0.6677 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7368 0.5071 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6795 0.5630 0.5921 C ... |
CHEMBL2110893::en2_A3:R;A8:R | CHEMBL2110893 | 2 | 2 | 21,985 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -3.9484 -1.0103 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7043 -1.4614 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0911 -1.7190 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5765 -0.2416 0.7721 C ... |
CHEMBL2110900::en1_A3:S | CHEMBL2110900 | 1 | 4 | 21,987 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -4.7200 -1.7868 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3275 -1.8091 -0.9648 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8639 -2.8317 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2656 -1.0925 0.0033 C ... |
CHEMBL2110725::en4_A2:R;A9:S;A13:S;A19:S;A21:S;A46:S;A47:R;A53:R;A58:R | CHEMBL2110725 | 4 | 2 | 21,991 | [
"\n RDKit 3D\n\n113121 0 0 0 0 0 0 0 0999 V2000\n 5.2048 -2.5964 -2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9903 -2.8073 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8470 -1.6747 -0.3495 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7553 -1.9880 -1.2424 C ... |
CHEMBL2110936::en1_A1:S;A3:S | CHEMBL2110936 | 1 | 2 | 21,993 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.9309 -1.9942 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3796 -1.8948 0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8272 -1.4619 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3676 -0.1062 -0.1407 C ... |
CHEMBL2110952::en0_A7:S | CHEMBL2110952 | 0 | 2 | 21,995 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n 4.7354 0.7941 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2098 -0.2779 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9530 -1.0209 -0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1761 -1.6728 -1.5990 C ... |
CHEMBL2110947::en0_A6:S | CHEMBL2110947 | 0 | 11 | 21,997 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 7.8667 -1.6993 3.9839 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9717 -1.4691 3.2438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6455 -1.2071 3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3310 -1.8397 5.2415 Cl... |
CHEMBL2110952::en1_A7:R | CHEMBL2110952 | 1 | 2 | 22,008 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n 3.3723 1.9621 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4990 0.3573 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0386 0.2383 1.7171 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0203 -1.1442 1.8354 C ... |
CHEMBL2110893::en0_A3:R;A8:S | CHEMBL2110893 | 0 | 2 | 22,010 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -1.3278 -2.1563 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2366 -1.8281 0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5226 -2.1525 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1527 -0.2055 0.4097 C ... |
CHEMBL2110936::en3_A1:S;A3:R | CHEMBL2110936 | 3 | 3 | 22,012 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -3.0949 2.2988 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4061 1.6664 -0.2522 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8293 1.7715 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2950 0.2880 -0.3568 C ... |
CHEMBL2110886::en4_A5:S;A9:S;A10:S;A13:S;A25:R | CHEMBL2110886 | 4 | 4 | 22,015 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 3.3978 1.8231 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4789 2.0799 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4634 1.1879 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8695 -0.0725 0.2862 C ... |
CHEMBL2110850::en2_A1:S;A7:R;A10:R;A11:S;A14:S;A16:R;A30:R | CHEMBL2110850 | 2 | 4 | 22,019 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -3.9351 1.8594 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7695 0.2064 -0.3444 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3392 -0.4679 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7110 -1.8695 -0.9647 C ... |
CHEMBL2110850::en3_A1:R;A7:R;A10:R;A11:S;A14:S;A16:R;A30:R | CHEMBL2110850 | 3 | 3 | 22,023 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.4383 -0.4184 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5725 -1.0093 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6002 -2.3214 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9289 -2.8912 -0.2162 C ... |
CHEMBL2110947::en1_A6:R | CHEMBL2110947 | 1 | 9 | 22,026 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 8.1215 0.1047 -2.8744 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3518 -0.0623 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0298 0.3983 -1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4925 0.6993 -3.4308 Cl... |
CHEMBL2110936::en2_A1:R;A3:R | CHEMBL2110936 | 2 | 2 | 22,035 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.8786 2.0771 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0769 1.0549 -0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3097 0.0893 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4454 -0.7337 -0.2151 C ... |
CHEMBL2110883::en2_A6:R;A9:S;A11:S;A15:S | CHEMBL2110883 | 2 | 3 | 22,037 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -6.7306 1.4598 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1992 0.4366 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9497 1.4143 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4372 -0.7363 -0.4580 C ... |
CHEMBL2110886::en2_A5:S;A9:R;A10:R;A13:S;A25:R | CHEMBL2110886 | 2 | 2 | 22,040 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -7.5300 2.2551 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0968 1.0103 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9030 -0.1795 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7419 -0.3594 1.3032 C ... |
CHEMBL2110886::en1_A5:R;A9:S;A10:R;A13:S;A25:R | CHEMBL2110886 | 1 | 3 | 22,042 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.2997 1.2548 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9456 0.6332 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0719 2.0524 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6801 1.6410 0.4846 C ... |
CHEMBL2110886::en3_A5:R;A9:R;A10:R;A13:S;A25:R | CHEMBL2110886 | 3 | 2 | 22,045 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -8.0475 0.6309 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1311 -0.5384 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5257 -1.4774 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4912 -1.1055 -1.3872 C ... |
CHEMBL2110820::en2_A12:R;A15:S;A17:S;A21:S | CHEMBL2110820 | 2 | 8 | 22,047 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 9.3807 -0.5168 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1272 -0.5123 -2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2757 0.6956 -2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0124 0.8602 -2.8230 C ... |
CHEMBL2110754::en2_A3:R;A7:R;A9:S;A14:R;A16:R;A31:S;A35:R;A37:R;A41:S | CHEMBL2110754 | 2 | 2 | 22,055 | [
"\n RDKit 3D\n\n102106 0 0 0 0 0 0 0 0999 V2000\n -7.8317 0.8512 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3543 1.1756 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3006 1.3117 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1584 2.8486 -0.7190 C ... |
CHEMBL2110590::en3_A2:S;A3:S;A5:S;A6:S;A8:S;A9:R;A11:R;A13:S;A18:S;A20:R;A26:S;A28:R;A42:S;A45:S;A47:S | CHEMBL2110590 | 3 | 5 | 22,057 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n 0.6821 -4.6195 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2041 -3.7574 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5592 -3.9484 0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3915 -2.8663 -0.5170 C ... |
CHEMBL2110820::en0_A12:S;A15:R;A17:R;A21:S | CHEMBL2110820 | 0 | 12 | 22,062 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 9.1912 -0.5892 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9041 -0.4075 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0728 -1.2652 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6981 -0.8797 1.5462 C ... |
CHEMBL2110953::en4_A8:R;A22:R;A24:S;A28:S;A29:S | CHEMBL2110953 | 4 | 4 | 22,074 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.1644 -4.2064 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0705 -3.4828 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5882 -3.3960 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6673 -2.2800 -0.6225 O ... |
CHEMBL2110725::en3_A2:S;A9:R;A13:R;A19:S;A21:S;A46:S;A47:R;A53:R;A58:R | CHEMBL2110725 | 3 | 2 | 22,078 | [
"\n RDKit 3D\n\n113121 0 0 0 0 0 0 0 0999 V2000\n 6.7330 -1.2273 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3573 -0.9971 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7475 -1.0737 -0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.1313 -2.5562 0.0879 C ... |
CHEMBL2110886::en0_A5:S;A9:S;A10:R;A13:S;A25:R | CHEMBL2110886 | 0 | 2 | 22,080 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.8862 -0.0345 2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1304 0.2275 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8959 1.1660 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1465 1.6740 0.8160 C ... |
CHEMBL2110983::en0_A14:R;A19:R;A21:S | CHEMBL2110983 | 0 | 1 | 22,082 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 1.8758 -0.4610 2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2074 -0.2626 1.3001 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3732 0.5879 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0946 0.8564 -0.7361 C ... |
CHEMBL2110883::en1_A6:S;A9:R;A11:R;A15:S | CHEMBL2110883 | 1 | 3 | 22,083 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 5.3342 -1.9717 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6952 -2.1637 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1181 -2.3691 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4446 -0.6544 0.0424 C ... |
CHEMBL2110983::en4_A14:R;A19:R;A21:R | CHEMBL2110983 | 4 | 1 | 22,086 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 2.0651 -2.4336 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3222 -1.2416 0.3919 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4177 -0.1800 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0330 1.0291 -0.3420 C ... |
CHEMBL2110850::en0_A1:S;A7:S;A10:R;A11:S;A14:S;A16:R;A30:R | CHEMBL2110850 | 0 | 4 | 22,087 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.5601 1.0143 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7164 -0.5039 0.5134 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3894 -1.3679 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3883 -2.1986 0.4037 C ... |
CHEMBL2110983::en3_A14:S;A19:S;A21:S | CHEMBL2110983 | 3 | 1 | 22,091 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 2.1633 -1.9331 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3443 -0.9736 -0.6339 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3632 -0.2153 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9175 0.8185 0.8307 C ... |
CHEMBL2110953::en0_A8:R;A22:R;A24:R;A28:S;A29:S | CHEMBL2110953 | 0 | 3 | 22,092 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -1.9712 -3.0535 -4.1792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9562 -2.8910 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1804 -3.4386 -1.7266 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6117 -1.4001 -2.4515 O ... |
CHEMBL2110953::en3_A8:S;A22:S;A24:R;A28:S;A29:S | CHEMBL2110953 | 3 | 3 | 22,095 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.6253 -4.3835 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4767 -3.7330 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8233 -3.8300 1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2428 -2.3874 -0.4294 O ... |
CHEMBL2110953::en2_A8:R;A22:S;A24:R;A28:S;A29:S | CHEMBL2110953 | 2 | 3 | 22,098 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.0955 -1.5286 -3.9258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0986 -0.9365 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9553 0.4769 -2.9311 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3466 -1.5689 -2.0744 O ... |
CHEMBL2110953::en1_A8:S;A22:R;A24:R;A28:S;A29:S | CHEMBL2110953 | 1 | 2 | 22,101 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.4599 -3.4020 3.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2249 -3.0708 2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3896 -3.5299 1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1385 -1.5514 2.3521 O ... |
CHEMBL2110983::en1_A14:S;A19:R;A21:S | CHEMBL2110983 | 1 | 1 | 22,103 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 1.1628 -2.5545 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5984 -1.4076 0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1049 -0.0174 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8968 1.0126 0.4030 C ... |
CHEMBL2110877::en2_A4:R;A5:S;A9:R;A46:R | CHEMBL2110877 | 2 | 6 | 22,104 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -9.1945 2.6936 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6900 1.9324 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7617 2.2990 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1813 0.3044 -0.4282 S ... |
CHEMBL2110983::en2_A14:R;A19:S;A21:S | CHEMBL2110983 | 2 | 1 | 22,110 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 1.7698 -1.8054 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1389 -1.0201 0.9817 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3501 0.2244 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0972 0.9867 -0.3251 C ... |
CHEMBL2110977::en0_A4:R;A12:R;A14:R;A17:R;A19:R;A22:S;A29:R | CHEMBL2110977 | 0 | 1 | 22,111 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -1.9061 4.1614 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5664 2.9188 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8352 1.8824 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2491 1.5575 0.9722 O ... |
CHEMBL2110987::en0_A4:R;A5:R;A7:R;A23:R;A25:S;A28:R | CHEMBL2110987 | 0 | 1 | 22,112 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 3.8786 1.0118 3.1629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6325 1.2342 1.9534 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7910 0.6581 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3116 -0.2930 1.8225 O ... |
CHEMBL1615469::en1_A13:S;A16:S | CHEMBL1615469 | 1 | 13 | 22,113 | [
"\n RDKit 3D\n\n 95 97 0 0 0 0 0 0 0 0999 V2000\n -9.0907 1.7547 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5222 2.1184 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2047 2.6438 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9640 2.7493 -1.5691 C ... |
CHEMBL2110987::en3_A4:S;A5:S;A7:R;A23:R;A25:S;A28:R | CHEMBL2110987 | 3 | 1 | 22,126 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -4.5238 1.0611 3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4341 1.1617 2.7324 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3117 0.5219 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9347 -0.4786 1.5813 O ... |
CHEMBL2110976::en0_A6:S;A8:S;A11:R;A12:S;A14:S;A21:S;A24:R;A27:R | CHEMBL2110976 | 0 | 1 | 22,127 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 8.0592 0.7185 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6268 0.6585 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2672 2.3426 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0745 -0.0487 0.2383 C ... |
CHEMBL2110877::en3_A4:S;A5:S;A9:R;A46:R | CHEMBL2110877 | 3 | 6 | 22,128 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -10.1140 -0.9562 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2382 -2.1208 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6349 -3.3447 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3160 -1.8012 -1.0476 S ... |
CHEMBL2110977::en2_A4:R;A12:S;A14:R;A17:R;A19:R;A22:S;A29:R | CHEMBL2110977 | 2 | 1 | 22,134 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -0.7816 3.8680 2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0831 2.6369 1.6246 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4478 1.6904 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4442 1.4374 3.3239 O ... |
CHEMBL2110979::en0_A4:R;A5:R;A9:R;A32:R | CHEMBL2110979 | 0 | 7 | 22,135 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n -6.3681 -0.2280 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2519 -0.5469 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4635 -1.6482 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9140 1.0320 -0.3838 S ... |
CHEMBL2110977::en1_A4:S;A12:R;A14:R;A17:R;A19:R;A22:S;A29:R | CHEMBL2110977 | 1 | 1 | 22,142 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -1.0393 4.8004 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1678 3.1972 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3224 2.8288 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2508 3.3800 -0.8418 O ... |
CHEMBL2110979::en2_A4:R;A5:S;A9:R;A32:R | CHEMBL2110979 | 2 | 7 | 22,143 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n -7.3808 1.2487 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7841 1.2352 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3786 2.5744 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8960 -0.1693 -1.6779 S ... |
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