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 |
|---|---|---|---|---|---|
CHEMBL1306::en1_A13:S;A16:R | CHEMBL1306 | 1 | 2 | 5,525 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -9.1016 1.2595 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1342 -0.1799 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9800 -1.1966 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9185 0.0513 0.0815 N ... |
CHEMBL1311::en0_A4:R;A7:S;A8:S;A11:S | CHEMBL1311 | 0 | 1 | 5,527 | [
"\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 3.0369 1.3499 -1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7001 0.9199 -0.7441 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7874 1.7610 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1670 -0.1502 -0.6825 O ... |
CHEMBL1276678::en1_A2:R;A11:S;A12:S;A30:S | CHEMBL1276678 | 1 | 6 | 5,528 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n -5.2442 1.8096 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6076 1.8807 0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9389 1.0087 -0.6519 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4019 -0.2337 0.1911 C ... |
CHEMBL1296::en0_A20:S;A31:S | CHEMBL1296 | 0 | 4 | 5,534 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 7.2199 -0.0165 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8988 -0.1893 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4866 -1.2289 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6944 1.1184 0.8993 C ... |
CHEMBL1311::en1_A4:S;A7:S;A8:S;A11:S | CHEMBL1311 | 1 | 1 | 5,538 | [
"\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 4.0899 1.3827 0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4945 0.5014 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7735 0.1337 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3018 0.5623 0.5728 O ... |
CHEMBL1311::en2_A4:R;A7:R;A8:S;A11:S | CHEMBL1311 | 2 | 1 | 5,539 | [
"\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 2.9363 2.4924 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6336 1.2231 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7245 0.8556 1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1556 0.7229 -0.5160 O ... |
CHEMBL1311::en3_A4:S;A7:R;A8:S;A11:S | CHEMBL1311 | 3 | 1 | 5,540 | [
"\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 4.2415 -1.3538 -0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4732 -1.0952 0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4339 -0.7518 1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4984 -0.4522 -0.7015 O ... |
CHEMBL1311::en4_A4:R;A7:S;A8:R;A11:S | CHEMBL1311 | 4 | 1 | 5,541 | [
"\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 3.1911 -1.1672 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4069 -0.3464 0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3751 0.3290 0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3940 0.6798 0.4254 O ... |
CHEMBL1306::en2_A13:R;A16:S | CHEMBL1306 | 2 | 3 | 5,542 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 8.6559 1.7763 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2836 0.3225 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4450 -0.4925 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1888 -0.0733 0.3362 N ... |
CHEMBL1296::en3_A20:R;A31:R | CHEMBL1296 | 3 | 2 | 5,545 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.8507 -2.5699 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3211 -1.3757 -0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6590 -0.9171 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3090 -0.6650 -1.8755 C ... |
CHEMBL1276678::en4_A2:S;A11:S;A12:R;A30:S | CHEMBL1276678 | 4 | 8 | 5,547 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n 2.9774 2.5887 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2133 2.6506 0.5955 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5171 1.9192 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4597 1.8907 -1.5235 C ... |
CHEMBL1306::en0_A13:R;A16:R | CHEMBL1306 | 0 | 3 | 5,555 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 8.1713 1.2016 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2050 -0.5282 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8650 -0.9431 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9987 -0.9150 0.0324 N ... |
CHEMBL1294::en0_A2:S;A7:R;A9:R;A10:R | CHEMBL1294 | 0 | 2 | 5,558 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.1465 1.9500 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1243 0.5702 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2691 -0.4234 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7730 -0.1526 1.7058 C ... |
CHEMBL1294::en1_A2:R;A7:R;A9:R;A10:R | CHEMBL1294 | 1 | 2 | 5,560 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.9653 1.8816 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1563 1.0131 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8145 0.7995 1.2430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2709 1.5499 0.0738 C ... |
CHEMBL1276678::en0_A2:S;A11:S;A12:S;A30:S | CHEMBL1276678 | 0 | 9 | 5,562 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n 4.9993 0.9853 -3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2071 -0.1288 -2.1958 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3816 0.0334 -0.7448 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.9161 1.3047 -0.1560 C ... |
CHEMBL1294::en2_A2:S;A7:S;A9:R;A10:R | CHEMBL1294 | 2 | 3 | 5,571 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -3.1771 -1.7105 2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4067 -1.1021 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4726 -0.4916 0.3393 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8821 -0.4478 0.6655 C ... |
CHEMBL1296::en2_A20:S;A31:R | CHEMBL1296 | 2 | 5 | 5,574 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -7.3267 0.1214 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8199 0.1869 0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6323 -0.2071 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2862 0.1113 1.1446 C ... |
CHEMBL1237072::en2_A2:S;A6:S;A8:R;A10:R;A12:R;A16:R;A18:S;A21:S;A23:R;A25:S;A27:R;A30:R;A34:R;A36:S;A40:S;A42:R;A44:R;A52:S;A53:R;A55:S | CHEMBL1237072 | 2 | 1 | 5,579 | [
"\n RDKit 3D\n\n136139 0 0 0 0 0 0 0 0999 V2000\n 1.3339 -5.0255 -2.3135 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4172 -4.8269 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6481 -3.0964 -0.9343 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5186 -2.3961 -1.1375 O ... |
CHEMBL1315492::en0_A3:R;A7:R;A8:S;A21:S | CHEMBL1315492 | 0 | 1 | 5,580 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.2607 -0.4587 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9620 -1.1523 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6781 -0.1202 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8194 -0.4338 0.0755 C ... |
CHEMBL1315492::en1_A3:S;A7:R;A8:S;A21:S | CHEMBL1315492 | 1 | 1 | 5,581 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.5708 -0.0514 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6788 0.2313 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6853 1.4244 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2789 1.1027 0.2719 C ... |
CHEMBL1315492::en4_A3:R;A7:R;A8:R;A21:S | CHEMBL1315492 | 4 | 1 | 5,582 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.3645 0.9242 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1400 1.3740 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9375 1.1493 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7405 -0.4075 -0.5200 C ... |
CHEMBL1315492::en3_A3:S;A7:S;A8:S;A21:S | CHEMBL1315492 | 3 | 1 | 5,583 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 6.0176 0.4950 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1413 -0.4856 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9336 -0.6112 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7943 0.1250 0.6039 C ... |
CHEMBL1306::en3_A13:S;A16:S | CHEMBL1306 | 3 | 6 | 5,584 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 7.6240 -2.7324 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2453 -1.5939 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0112 -0.2143 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9062 -1.3339 -0.1659 N ... |
CHEMBL131854::en1_A2:S;A17:R | CHEMBL131854 | 1 | 2 | 5,590 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -6.2060 0.6023 -2.6315 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0409 0.3326 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1359 1.2046 -0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.7627 1.9944 -1.3757 O ... |
CHEMBL1296::en1_A20:R;A31:S | CHEMBL1296 | 1 | 7 | 5,592 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.1857 -1.3677 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3860 -2.3528 -0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1896 -2.5866 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0092 -1.6174 0.0418 C ... |
CHEMBL131854::en2_A2:R;A17:S | CHEMBL131854 | 2 | 3 | 5,599 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -6.9123 -0.9074 -1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2480 -0.0874 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1152 1.1981 -0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4375 2.4195 0.0733 O ... |
CHEMBL131854::en3_A2:S;A17:S | CHEMBL131854 | 3 | 3 | 5,602 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 6.0114 -0.9947 -1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7615 -0.5220 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5751 -0.3635 0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.1377 -1.7162 0.6110 O ... |
CHEMBL1315492::en2_A3:R;A7:S;A8:S;A21:S | CHEMBL1315492 | 2 | 1 | 5,605 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.0917 -1.8840 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1661 -1.2376 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2637 0.2627 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9551 0.0787 -0.2210 C ... |
CHEMBL1276678::en3_A2:R;A11:R;A12:S;A30:S | CHEMBL1276678 | 3 | 7 | 5,606 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n -4.8861 -1.6919 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6349 -1.3576 -0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3687 0.3021 -0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4937 0.6153 -2.1071 C ... |
CHEMBL132468::en0_A1:R;A2:R | CHEMBL132468 | 0 | 1 | 5,613 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 2.6587 -1.9772 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9693 -0.7405 -0.7023 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4453 0.0142 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.4763 -0.9821 -0.0275 N ... |
CHEMBL1237072::en4_A2:S;A6:S;A8:R;A10:R;A12:S;A16:R;A18:R;A21:S;A23:S;A25:S;A27:R;A30:R;A34:S;A36:S;A40:R;A42:R;A44:S;A52:R;A53:S;A55:S | CHEMBL1237072 | 4 | 1 | 5,614 | [
"\n RDKit 3D\n\n136139 0 0 0 0 0 0 0 0999 V2000\n -1.2364 -4.1803 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2163 -3.8843 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2918 -2.1408 2.1603 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6271 -1.7936 1.1984 O ... |
CHEMBL131854::en0_A2:R;A17:R | CHEMBL131854 | 0 | 2 | 5,615 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -7.1049 -1.0266 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3843 -0.1932 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0370 1.3962 0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.8343 2.1521 1.2924 O ... |
CHEMBL132468::en1_A1:S;A2:R | CHEMBL132468 | 1 | 1 | 5,617 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 2.6620 -2.1229 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9685 -1.0441 0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4704 -0.3539 0.5255 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.0713 -0.3579 1.8623 N ... |
CHEMBL132468::en3_A1:S;A2:S | CHEMBL132468 | 3 | 1 | 5,618 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.7585 0.6632 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1111 -0.0249 0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3062 -1.3128 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.0167 -2.0658 -0.4682 N ... |
CHEMBL131::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL131 | 2 | 1 | 5,619 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.9633 2.0293 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7322 0.2986 -0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4515 0.0748 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4292 -0.7644 -1.5966 C ... |
CHEMBL1316321::en2_A7:S;A8:R;A14:S;A16:R;A17:R | CHEMBL1316321 | 2 | 2 | 5,620 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 5.2954 -0.6418 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9240 0.5166 0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9915 1.5338 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8103 0.7469 0.8414 C ... |
CHEMBL131::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL131 | 3 | 1 | 5,622 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.4137 1.7892 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7976 0.1676 0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2651 0.0802 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0889 -0.8907 1.7852 C ... |
CHEMBL132468::en2_A1:R;A2:S | CHEMBL132468 | 2 | 1 | 5,623 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 4.6572 0.5402 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9085 -0.2096 0.5056 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0143 -1.5244 0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4249 -1.9502 2.0523 N ... |
CHEMBL1316321::en4_A7:S;A8:S;A14:R;A16:R;A17:R | CHEMBL1316321 | 4 | 2 | 5,624 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 5.5380 -0.0049 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3371 0.2404 0.5577 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4999 1.0776 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4883 -0.6687 0.5429 C ... |
CHEMBL1316321::en3_A7:R;A8:R;A14:S;A16:R;A17:R | CHEMBL1316321 | 3 | 2 | 5,626 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 4.7473 -1.9226 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8260 -0.8596 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0302 -0.5180 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7076 -0.4801 -0.5747 C ... |
CHEMBL1328898::en0_A4:R | CHEMBL1328898 | 0 | 2 | 5,628 | [
"\n RDKit 3D\n\n 28 28 0 0 0 0 0 0 0 0999 V2000\n -2.5528 1.5263 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1572 0.3594 -0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1348 -0.7068 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4425 -1.1283 -1.6044 O ... |
CHEMBL132530::en0_A1:R;A11:R;A12:S;A15:S;A21:R | CHEMBL132530 | 0 | 1 | 5,630 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 1.4494 0.2102 2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6083 -0.3889 0.8227 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3879 -1.5263 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0579 -1.8881 -0.5964 C ... |
CHEMBL1328898::en1_A4:S | CHEMBL1328898 | 1 | 2 | 5,631 | [
"\n RDKit 3D\n\n 28 28 0 0 0 0 0 0 0 0999 V2000\n 3.3852 1.3627 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8903 -0.0993 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6792 -0.1175 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0953 0.6690 -1.1354 O ... |
CHEMBL131::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A17:R;A20:R | CHEMBL131 | 4 | 1 | 5,633 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 3.0227 -1.5825 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5401 -0.9670 0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0506 -1.4329 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9468 -0.9022 -2.0990 C ... |
CHEMBL1316321::en0_A7:S;A8:S;A14:S;A16:R;A17:R | CHEMBL1316321 | 0 | 2 | 5,634 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -3.6225 -2.6721 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6281 -1.9298 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9308 -1.1533 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4872 -0.7244 -0.1984 C ... |
CHEMBL132530::en3_A1:S;A11:S;A12:S;A15:S;A21:R | CHEMBL132530 | 3 | 1 | 5,636 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -2.0947 -0.5009 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7794 -0.5197 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6556 -1.2579 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0451 -1.0127 0.0443 C ... |
CHEMBL131::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL131 | 0 | 1 | 5,637 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.7807 0.4356 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6841 0.1629 0.9379 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5029 1.5427 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5271 1.4111 -0.2594 C ... |
CHEMBL1318150::en0_A5:S;A10:S;A14:R;A18:R;A23:S | CHEMBL1318150 | 0 | 3 | 5,638 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 9.2417 0.4335 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9924 -0.2985 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9182 0.6946 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0569 1.8604 -0.1651 O ... |
CHEMBL1316321::en1_A7:R;A8:S;A14:S;A16:R;A17:R | CHEMBL1316321 | 1 | 3 | 5,641 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 3.6859 -2.5605 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2818 -1.4848 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1788 -0.7515 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2063 -0.3593 -0.7181 C ... |
CHEMBL1318150::en3_A5:R;A10:R;A14:R;A18:R;A23:S | CHEMBL1318150 | 3 | 5 | 5,644 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -1.8676 -2.0571 -2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0443 -0.8475 -2.5997 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2240 0.3295 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0475 0.1002 -1.6091 O ... |
CHEMBL1318150::en4_A5:S;A10:S;A14:S;A18:R;A23:S | CHEMBL1318150 | 4 | 3 | 5,649 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -6.0146 4.6780 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3889 3.7166 -1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9800 2.6453 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9653 1.9943 -2.2835 O ... |
CHEMBL1318150::en1_A5:R;A10:S;A14:R;A18:R;A23:S | CHEMBL1318150 | 1 | 3 | 5,652 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 7.9908 -4.1119 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6855 -3.9549 -1.3594 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2989 -2.6215 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1487 -1.8805 -0.2008 O ... |
CHEMBL1237072::en0_A2:S;A6:R;A8:S;A10:R;A12:S;A16:S;A18:R;A21:S;A23:S;A25:S;A27:S;A30:R;A34:R;A36:S;A40:S;A42:R;A44:R;A52:S;A53:R;A55:S | CHEMBL1237072 | 0 | 1 | 5,655 | [
"\n RDKit 3D\n\n136139 0 0 0 0 0 0 0 0999 V2000\n 0.4436 -4.4845 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9100 -3.6896 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7580 -2.2539 1.8121 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5580 -2.0365 0.4353 O ... |
CHEMBL1329032::en0_A4:R;A12:R | CHEMBL1329032 | 0 | 4 | 5,656 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n -5.4425 1.5844 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2427 0.8648 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3798 0.6621 -1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9092 1.0962 0.3797 N ... |
CHEMBL1329032::en2_A4:R;A12:S | CHEMBL1329032 | 2 | 2 | 5,660 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n 4.1278 1.0741 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8475 1.2401 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3991 2.5681 -1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2834 0.3651 -0.4491 N ... |
CHEMBL1329032::en1_A4:S;A12:R | CHEMBL1329032 | 1 | 2 | 5,662 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n -5.4411 -0.7368 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0042 -0.5827 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7657 -0.1690 -2.1976 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9019 -0.3282 -0.0990 N ... |
CHEMBL131::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL131 | 1 | 1 | 5,664 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.7249 -1.3621 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6829 -0.4498 -0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7441 -0.3133 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4053 0.4758 -2.4920 C ... |
CHEMBL132530::en1_A1:S;A11:R;A12:S;A15:S;A21:R | CHEMBL132530 | 1 | 1 | 5,665 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 1.4284 -1.8537 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4220 -0.6232 0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3128 -0.3461 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8837 -0.5568 1.1098 C ... |
CHEMBL1329032::en3_A4:S;A12:S | CHEMBL1329032 | 3 | 3 | 5,666 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n -4.4775 2.9059 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5918 1.6670 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8522 1.4609 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3936 1.3984 -0.8065 N ... |
CHEMBL132530::en4_A1:R;A11:R;A12:R;A15:S;A21:R | CHEMBL132530 | 4 | 1 | 5,669 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 2.1284 -2.0059 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4815 -0.8797 -0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5893 0.2579 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1140 0.5533 -1.7945 C ... |
CHEMBL1349::en1_A3:R | CHEMBL1349 | 1 | 3 | 5,670 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -3.0812 1.3380 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0852 0.0778 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3964 0.9616 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0740 -0.6437 -0.8750 C ... |
CHEMBL134641::en1_A6:R | CHEMBL134641 | 1 | 1 | 5,673 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.0854 0.0920 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3347 0.8063 1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1413 1.3038 1.0162 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5512 0.7299 0.0674 C ... |
CHEMBL1255800::en0_A15:R;A16:R;A18:R;A21:R;A29:S;A34:S;A37:S;A39:S;A44:R;A51:R;A53:S;A62:S;A63:S;A70:R | CHEMBL1255800 | 0 | 7 | 5,674 | [
"\n RDKit 3D\n\n146149 0 0 0 0 0 0 0 0999 V2000\n 8.1299 -1.5874 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5987 -0.6169 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0001 0.0982 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1661 -0.6550 1.1481 C ... |
CHEMBL1349::en0_A3:S | CHEMBL1349 | 0 | 5 | 5,681 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 4.4557 0.0696 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2600 0.6562 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6112 2.2663 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5190 0.9559 0.7261 C ... |
CHEMBL1318150::en2_A5:S;A10:R;A14:R;A18:R;A23:S | CHEMBL1318150 | 2 | 4 | 5,686 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 4.5874 -1.4908 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0326 -0.4237 -0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3979 0.9286 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6171 1.0044 -1.6213 O ... |
CHEMBL1357517::en1_A2:S | CHEMBL1357517 | 1 | 1 | 5,690 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -1.6427 2.9377 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8367 1.9172 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5449 0.6695 0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7083 -0.2213 0.4298 C ... |
CHEMBL1237072::en3_A2:S;A6:R;A8:S;A10:R;A12:R;A16:R;A18:R;A21:S;A23:S;A25:S;A27:S;A30:S;A34:R;A36:R;A40:S;A42:S;A44:S;A52:R;A53:R;A55:S | CHEMBL1237072 | 3 | 1 | 5,691 | [
"\n RDKit 3D\n\n136139 0 0 0 0 0 0 0 0999 V2000\n 1.8609 -0.0066 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5708 -1.5815 -2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6628 -2.2698 -1.0738 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5022 -2.3245 -0.3544 O ... |
CHEMBL1357517::en0_A2:R | CHEMBL1357517 | 0 | 1 | 5,692 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -1.1672 1.7517 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3067 1.7406 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3498 0.7306 -0.0042 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6546 0.6025 0.5805 C ... |
CHEMBL1346::en0_A16:S | CHEMBL1346 | 0 | 5 | 5,693 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -4.1580 -2.1667 1.9587 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7619 -1.0533 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2198 0.0034 2.6237 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6126 -0.6347 0.7776 C ... |
CHEMBL134641::en0_A6:S | CHEMBL134641 | 0 | 1 | 5,698 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.1469 0.2530 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6409 -0.7725 0.7335 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3762 -0.6204 0.9166 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5394 -0.0969 0.2218 C ... |
CHEMBL1237072::en1_A2:S;A6:R;A8:S;A10:R;A12:R;A16:S;A18:S;A21:R;A23:S;A25:S;A27:S;A30:S;A34:S;A36:R;A40:S;A42:R;A44:R;A52:R;A53:S;A55:S | CHEMBL1237072 | 1 | 2 | 5,699 | [
"\n RDKit 3D\n\n136139 0 0 0 0 0 0 0 0999 V2000\n 2.0866 -6.1568 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6233 -5.1058 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4557 -3.5717 0.6166 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1489 -3.5209 0.2783 O ... |
CHEMBL132530::en2_A1:R;A11:S;A12:S;A15:S;A21:R | CHEMBL132530 | 2 | 1 | 5,701 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 2.0001 -0.2494 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4710 -0.6156 0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5918 -1.8800 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1015 -2.4177 0.0651 C ... |
CHEMBL1255800::en3_A15:R;A16:S;A18:R;A21:S;A29:R;A34:R;A37:R;A39:S;A44:S;A51:R;A53:S;A62:S;A63:R;A70:R | CHEMBL1255800 | 3 | 6 | 5,702 | [
"\n RDKit 3D\n\n146149 0 0 0 0 0 0 0 0999 V2000\n -11.6007 -1.4181 -2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4938 -1.9227 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5059 -0.4350 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.6307 0.1017 0.4144 C ... |
CHEMBL1323::en0_A6:S;A8:S;A20:S;A23:S;A27:R | CHEMBL1323 | 0 | 7 | 5,708 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 4.2190 -1.2393 3.0154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1532 0.0496 2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2688 1.0988 4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9278 0.4996 2.1054 C ... |
CHEMBL1328968::en0_A3:R;A4:R;A14:R;A16:R;A19:S;A21:S | CHEMBL1328968 | 0 | 1 | 5,715 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -2.3899 -0.8360 -2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1023 -0.5036 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0862 0.7958 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7935 0.6490 0.6191 C ... |
CHEMBL1255800::en1_A15:R;A16:R;A18:R;A21:R;A29:S;A34:S;A37:S;A39:S;A44:S;A51:R;A53:R;A62:R;A63:S;A70:R | CHEMBL1255800 | 1 | 8 | 5,716 | [
"\n RDKit 3D\n\n146149 0 0 0 0 0 0 0 0999 V2000\n 12.5035 0.4760 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5364 0.7894 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7532 -0.1371 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2845 -0.8895 -2.5130 C ... |
CHEMBL1346::en1_A16:R | CHEMBL1346 | 1 | 4 | 5,724 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.8403 0.2632 2.7483 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0250 -0.7144 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8832 -1.3150 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9805 -0.2473 0.5638 C ... |
CHEMBL1323::en4_A6:S;A8:S;A20:R;A23:S;A27:R | CHEMBL1323 | 4 | 8 | 5,728 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -1.5423 2.7761 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5690 2.4853 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8692 3.1629 -2.1975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6148 1.2338 -1.0688 C ... |
CHEMBL1328968::en2_A3:R;A4:S;A14:R;A16:R;A19:S;A21:S | CHEMBL1328968 | 2 | 1 | 5,736 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 3.2045 1.7988 -2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3647 1.1496 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9198 1.3152 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5720 -0.0501 -1.2071 C ... |
CHEMBL1233528::en3_A2:S;A19:R;A22:S | CHEMBL1233528 | 3 | 5 | 5,737 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n -9.4957 -0.4634 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3378 0.6724 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2409 1.8474 1.1610 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.6113 2.2291 2.5499 C ... |
CHEMBL1328968::en4_A3:R;A4:R;A14:S;A16:R;A19:S;A21:S | CHEMBL1328968 | 4 | 1 | 5,742 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -3.8163 -2.6094 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7360 -2.0826 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2670 -2.2406 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4386 -0.9808 -0.8768 C ... |
CHEMBL1328968::en1_A3:S;A4:R;A14:R;A16:R;A19:S;A21:S | CHEMBL1328968 | 1 | 1 | 5,743 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 3.1265 -2.6083 1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3674 -1.9405 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9929 -1.4963 1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4104 -0.8060 0.8028 C ... |
CHEMBL1323::en1_A6:R;A8:S;A20:S;A23:S;A27:R | CHEMBL1323 | 1 | 9 | 5,744 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -0.3894 -3.8847 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4693 -3.2844 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6306 -3.9952 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5641 -2.1651 -0.1719 C ... |
CHEMBL1366933::en0_A18:R | CHEMBL1366933 | 0 | 1 | 5,753 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 3.5921 -1.8960 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6897 -1.4005 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0122 0.2349 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0743 0.8823 -1.0395 C ... |
CHEMBL1323::en2_A6:S;A8:R;A20:S;A23:S;A27:R | CHEMBL1323 | 2 | 11 | 5,754 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 4.6437 0.5228 -2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9975 -1.0138 -2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9362 -0.7914 -3.5963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5526 -1.1788 -1.1289 C ... |
CHEMBL135::en0_A1:S;A4:S;A14:S;A15:S;A18:S | CHEMBL135 | 0 | 1 | 5,765 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.1256 0.8551 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2299 0.1663 -0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6788 1.4280 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0671 1.4588 0.9146 C ... |
CHEMBL135::en1_A1:R;A4:S;A14:S;A15:S;A18:S | CHEMBL135 | 1 | 1 | 5,766 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -3.1320 -0.0499 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1517 0.2220 0.9625 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0478 1.4115 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1240 0.6713 2.2618 C ... |
CHEMBL135::en2_A1:S;A4:R;A14:S;A15:S;A18:S | CHEMBL135 | 2 | 1 | 5,767 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.5234 -0.0676 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3118 -0.4476 0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8320 -1.6617 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 -1.7902 -0.6375 C ... |
CHEMBL1363::en0_A7:S;A11:R | CHEMBL1363 | 0 | 3 | 5,768 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -7.4885 1.7509 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1808 0.3453 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9866 0.4044 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8769 1.3076 -0.0698 C ... |
CHEMBL1369896::en0_A4:R | CHEMBL1369896 | 0 | 1 | 5,771 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 3.5453 1.2021 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7565 -0.2790 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6725 -0.7306 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5087 -0.1615 0.5441 C ... |
CHEMBL1366933::en1_A18:S | CHEMBL1366933 | 1 | 1 | 5,772 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 3.6267 -1.1458 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8940 -0.6125 -0.8086 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8717 1.0348 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9961 1.3940 0.5538 C ... |
CHEMBL1363::en2_A7:S;A11:S | CHEMBL1363 | 2 | 5 | 5,773 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 6.1280 2.3805 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1196 0.8169 -1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9111 0.5038 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8012 1.1771 -1.6627 C ... |
CHEMBL1255800::en2_A15:R;A16:S;A18:R;A21:S;A29:S;A34:S;A37:R;A39:R;A44:R;A51:R;A53:S;A62:R;A63:R;A70:S | CHEMBL1255800 | 2 | 10 | 5,778 | [
"\n RDKit 3D\n\n146149 0 0 0 0 0 0 0 0999 V2000\n -8.2128 4.7543 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9271 3.7886 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0575 3.0871 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1201 3.5264 0.2402 C ... |
CHEMBL1363::en3_A7:R;A11:S | CHEMBL1363 | 3 | 4 | 5,788 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 7.3221 0.7976 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4425 1.4063 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3147 1.0400 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5066 1.8341 -0.1542 C ... |
CHEMBL1367478::en1_A1:S | CHEMBL1367478 | 1 | 3 | 5,792 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 0.2029 -1.0812 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4677 -0.7220 -0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.9408 -0.0243 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0312 -1.1967 0.1688 C ... |
CHEMBL1369896::en1_A4:S | CHEMBL1369896 | 1 | 1 | 5,795 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -4.0205 -0.6215 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8978 0.3157 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6872 0.9164 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4445 0.1354 -0.3150 C ... |
CHEMBL13134::en0_A3:S;A20:R;A28:R;A34:S;A44:R | CHEMBL13134 | 0 | 17 | 5,796 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n 5.1773 -2.9161 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0792 -2.1923 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4440 -0.9094 2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7176 -1.3555 0.1618 C ... |
CHEMBL1331216::en1_A2:R;A5:S;A7:S;A11:S | CHEMBL1331216 | 1 | 2 | 5,813 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -5.5271 -0.8108 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0202 -0.8642 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2571 -0.2648 1.4220 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3647 1.2262 1.5484 C ... |
CHEMBL1331216::en0_A2:S;A5:R;A7:R;A11:S | CHEMBL1331216 | 0 | 2 | 5,815 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.8155 1.9287 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5545 0.9697 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4129 -0.1172 0.8407 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2227 -1.1040 0.0034 C ... |
CHEMBL1233528::en0_A2:R;A19:S;A22:S | CHEMBL1233528 | 0 | 4 | 5,817 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n -11.4633 0.8749 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8636 0.5437 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2881 -0.4055 -0.5802 C 0 0 2 0 0 0 0 0 0 0 0 0\n -9.7319 -1.7504 -0.0065 C ... |
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