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 |
|---|---|---|---|---|---|
CHEMBL2105236::en1_A5:R;A10:R;A11:S;A14:R;A16:R;A19:R;A23:S | CHEMBL2105236 | 1 | 1 | 16,392 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 8.3283 0.5167 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2816 -0.6843 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9584 0.2125 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8373 1.3162 -1.1733 O ... |
CHEMBL2105107::en2_A1:R;A9:R;A12:R;A18:S;A21:R;A27:R | CHEMBL2105107 | 2 | 1 | 16,393 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 3.6680 -1.7396 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0480 -0.7219 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0132 0.1257 1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3709 0.4686 1.0558 C ... |
CHEMBL2105261::en1_A3:R;A12:R;A13:S;A16:S;A22:R | CHEMBL2105261 | 1 | 1 | 16,394 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 1.9493 -3.2083 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1848 -2.5803 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3733 -1.3544 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7576 -0.0584 0.0354 C ... |
CHEMBL2105261::en3_A3:R;A12:S;A13:S;A16:S;A22:R | CHEMBL2105261 | 3 | 1 | 16,395 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.4625 0.3389 3.6565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5805 -0.3054 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7015 -0.6157 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6291 -0.1995 0.3545 C ... |
CHEMBL2105236::en4_A5:S;A10:R;A11:R;A14:R;A16:R;A19:R;A23:S | CHEMBL2105236 | 4 | 1 | 16,396 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.7890 0.1221 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5464 -1.4682 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1868 -1.6494 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0341 -2.4353 -0.8780 O ... |
CHEMBL2105244::en0_A5:S;A14:S | CHEMBL2105244 | 0 | 2 | 16,397 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 2.8462 -2.2353 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1801 -1.2270 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0330 -0.1780 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0459 0.8120 1.3114 C ... |
CHEMBL2105261::en4_A3:S;A12:R;A13:R;A16:S;A22:R | CHEMBL2105261 | 4 | 1 | 16,399 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -1.6012 -3.1338 2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7579 -2.7844 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9940 -1.8907 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6662 -0.3900 0.1438 C ... |
CHEMBL2105239::en3_A5:R;A9:S;A29:S | CHEMBL2105239 | 3 | 6 | 16,400 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 7.2788 1.9747 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6032 0.6220 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9315 -0.0575 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9948 0.6669 1.7950 C ... |
CHEMBL2105261::en2_A3:S;A12:S;A13:S;A16:S;A22:R | CHEMBL2105261 | 2 | 1 | 16,406 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.2956 3.3834 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4080 2.0193 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4553 0.8155 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7803 -0.0343 -0.1038 C ... |
CHEMBL2105210::en1_A6:S;A10:R;A12:S;A15:R | CHEMBL2105210 | 1 | 3 | 16,407 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 2.8672 3.4526 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1404 1.7460 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6000 1.3866 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7821 1.8180 0.9388 O ... |
CHEMBL2105209::en0_A3:R;A5:R;A7:R;A10:S;A11:S;A12:R;A17:S;A19:R;A25:S;A27:S | CHEMBL2105209 | 0 | 1 | 16,410 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 4.3014 2.9328 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1430 1.5568 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3325 0.7641 0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8841 -0.1765 -0.5640 C ... |
CHEMBL2105209::en2_A3:R;A5:S;A7:R;A10:S;A11:S;A12:R;A17:S;A19:R;A25:S;A27:S | CHEMBL2105209 | 2 | 1 | 16,411 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 5.5474 -2.0291 -3.3529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3295 -1.6961 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0546 -0.9420 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7537 -0.3450 -0.6592 C ... |
CHEMBL2105209::en1_A3:S;A5:R;A7:R;A10:S;A11:S;A12:R;A17:S;A19:R;A25:S;A27:S | CHEMBL2105209 | 1 | 1 | 16,412 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 6.1412 -0.7385 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8490 -0.6778 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1500 0.5406 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5461 0.1128 0.3111 C ... |
CHEMBL2105330::en0_A7:S;A9:R;A12:R;A14:S | CHEMBL2105330 | 0 | 1 | 16,413 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.8507 0.0634 0.9455 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6159 -0.0450 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2169 0.3765 2.4373 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7941 -0.0188 0.1996 C ... |
CHEMBL2105330::en2_A7:S;A9:S;A12:R;A14:S | CHEMBL2105330 | 2 | 1 | 16,414 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -5.4882 0.3225 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4729 -0.8013 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7533 -1.7018 0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9546 -0.2659 0.2764 C ... |
CHEMBL2105209::en3_A3:S;A5:S;A7:R;A10:S;A11:S;A12:R;A17:S;A19:R;A25:S;A27:S | CHEMBL2105209 | 3 | 1 | 16,415 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 5.1637 1.5566 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5958 0.0798 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5003 -0.5328 -1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6906 -0.1429 0.0157 C ... |
CHEMBL2105330::en3_A7:R;A9:S;A12:R;A14:S | CHEMBL2105330 | 3 | 1 | 16,416 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.6868 0.6749 -0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8216 1.0974 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1266 2.1457 -1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5603 0.8823 -0.6328 C ... |
CHEMBL2105330::en4_A7:S;A9:R;A12:S;A14:S | CHEMBL2105330 | 4 | 1 | 16,417 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 3.8342 2.2424 0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5818 1.2470 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2470 1.4526 -1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5466 0.5425 -0.0018 C ... |
CHEMBL2105375::en0_A9:R | CHEMBL2105375 | 0 | 2 | 16,418 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 3.4677 2.4128 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1196 0.9432 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9942 0.8020 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7363 -0.5077 0.0935 C ... |
CHEMBL2105330::en1_A7:R;A9:R;A12:R;A14:S | CHEMBL2105330 | 1 | 1 | 16,420 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.4853 1.2278 -0.8112 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3696 -0.3019 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2704 -0.9154 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0915 -0.4990 -0.3703 C ... |
CHEMBL2105375::en1_A9:S | CHEMBL2105375 | 1 | 2 | 16,421 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.0662 1.7969 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4369 0.4732 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1097 0.6497 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5795 -0.5783 -0.2527 C ... |
CHEMBL2105320::en1_A13:S;A14:S;A17:S;A19:R;A29:R | CHEMBL2105320 | 1 | 1 | 16,423 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 9.0226 -0.3898 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4214 -1.7608 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3422 -1.0033 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5484 -0.6150 2.1698 O ... |
CHEMBL2105320::en0_A13:R;A14:S;A17:S;A19:R;A29:R | CHEMBL2105320 | 0 | 1 | 16,424 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 9.2347 1.2020 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4019 2.2251 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9991 2.0168 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5802 1.8528 1.8850 O ... |
CHEMBL2105291::en4_A2:R;A9:R;A10:S;A24:R;A25:R;A28:S | CHEMBL2105291 | 4 | 1 | 16,425 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -4.7055 2.0170 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6284 1.0009 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7471 0.2148 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5987 -0.8224 -0.8112 O ... |
CHEMBL2105218::en1_A6:S;A10:S;A12:R;A13:S;A15:R;A16:S | CHEMBL2105218 | 1 | 3 | 16,426 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.7310 3.3025 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2532 1.9648 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7554 2.2309 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8938 3.0353 0.6813 O ... |
CHEMBL2105291::en0_A2:R;A9:R;A10:R;A24:R;A25:R;A28:S | CHEMBL2105291 | 0 | 1 | 16,429 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -4.1001 -1.5494 3.0439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7276 -1.4838 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4225 -0.9308 0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4789 -1.3102 -0.2013 O ... |
CHEMBL2105244::en1_A5:R;A14:R | CHEMBL2105244 | 1 | 2 | 16,430 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 4.4858 -1.4603 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6454 -1.2079 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9038 0.1055 0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1306 0.6079 -0.6609 C ... |
CHEMBL2105320::en2_A13:R;A14:R;A17:S;A19:R;A29:R | CHEMBL2105320 | 2 | 1 | 16,432 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 9.8820 -0.8603 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8446 -0.1557 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5105 -0.6130 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4068 -1.7616 0.0040 O ... |
CHEMBL2105218::en3_A6:S;A10:R;A12:R;A13:S;A15:R;A16:S | CHEMBL2105218 | 3 | 2 | 16,433 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.6269 2.7695 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2112 1.3528 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7317 1.5723 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0745 1.7203 -1.0714 O ... |
CHEMBL2105348::en1_A2:S;A4:R;A15:R;A17:S;A19:S | CHEMBL2105348 | 1 | 2 | 16,435 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -4.2116 1.5672 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8549 0.1534 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4500 0.5357 -0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1094 1.1206 -0.5458 O ... |
CHEMBL2105320::en4_A13:R;A14:S;A17:R;A19:R;A29:R | CHEMBL2105320 | 4 | 1 | 16,437 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 9.7930 -0.1587 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9391 -0.7649 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5810 -0.0885 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2866 0.5089 -0.8827 O ... |
CHEMBL2105291::en3_A2:S;A9:S;A10:R;A24:R;A25:R;A28:S | CHEMBL2105291 | 3 | 2 | 16,438 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 6.3797 2.0294 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6760 1.0525 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8144 0.2420 0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9836 0.0793 -1.0820 O ... |
CHEMBL2105348::en3_A2:S;A4:S;A15:R;A17:S;A19:S | CHEMBL2105348 | 3 | 3 | 16,440 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -3.7579 1.8805 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6540 1.6824 -0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3838 0.6516 -0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0457 0.7275 0.3096 O ... |
CHEMBL2105320::en3_A13:S;A14:R;A17:S;A19:R;A29:R | CHEMBL2105320 | 3 | 1 | 16,443 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 8.9080 2.3794 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6959 0.9575 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3268 0.7147 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0399 0.0293 -1.1156 O ... |
CHEMBL2105348::en2_A2:R;A4:S;A15:R;A17:S;A19:S | CHEMBL2105348 | 2 | 3 | 16,444 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -3.6028 3.1937 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9144 1.6619 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8737 1.0646 0.2496 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7761 0.9393 -0.7337 O ... |
CHEMBL2105348::en0_A2:R;A4:R;A15:R;A17:S;A19:S | CHEMBL2105348 | 0 | 2 | 16,447 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -2.9845 2.2764 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2918 0.7287 0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3512 0.1450 1.2966 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9728 0.1208 0.7699 O ... |
CHEMBL2105318::en1_A1:R;A4:R;A5:S;A15:R;A16:S;A19:S | CHEMBL2105318 | 1 | 3 | 16,449 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -0.4866 -2.0522 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4487 -0.9357 0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7866 0.4433 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1848 0.4593 -0.9331 C ... |
CHEMBL2105318::en4_A1:S;A4:R;A5:R;A15:R;A16:S;A19:S | CHEMBL2105318 | 4 | 3 | 16,452 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -0.3475 2.1603 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4221 0.5011 -0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1142 -0.0818 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5024 -0.3770 -0.9353 C ... |
CHEMBL2105318::en3_A1:R;A4:S;A5:S;A15:R;A16:S;A19:S | CHEMBL2105318 | 3 | 3 | 16,455 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -1.1612 -2.0193 -2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7365 -1.7695 -0.8408 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4799 -0.0398 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6748 0.7314 -1.0771 C ... |
CHEMBL2105318::en2_A1:S;A4:S;A5:S;A15:R;A16:S;A19:S | CHEMBL2105318 | 2 | 3 | 16,458 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -0.0999 -0.4253 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3531 0.3346 0.0350 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7254 -0.2203 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0345 -0.8688 1.1134 C ... |
CHEMBL2105318::en0_A1:S;A4:R;A5:S;A15:R;A16:S;A19:S | CHEMBL2105318 | 0 | 3 | 16,461 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -0.4040 -0.4192 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3300 0.0827 0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7630 1.7616 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1143 1.9356 -0.0455 C ... |
CHEMBL2105394::en4_A12:R;A13:S;A16:R;A18:R;A23:R | CHEMBL2105394 | 4 | 1 | 16,464 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 7.6850 0.6202 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3834 -0.7149 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9176 -0.7958 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3132 0.3288 0.2162 O ... |
CHEMBL2105348::en4_A2:R;A4:R;A15:S;A17:S;A19:S | CHEMBL2105348 | 4 | 3 | 16,465 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -4.4274 1.6067 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6809 0.1926 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8426 -0.0659 1.4371 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6536 0.7283 1.6582 O ... |
CHEMBL2105404::en2_A6:S;A10:R;A14:S;A25:S | CHEMBL2105404 | 2 | 1 | 16,468 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.3199 2.0354 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8771 2.5458 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5120 2.8563 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9701 1.5976 -1.8199 O ... |
CHEMBL2105359::en2_A3:R;A4:R;A13:R;A15:R;A16:R;A19:S;A21:S | CHEMBL2105359 | 2 | 1 | 16,469 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 3.1631 -1.5841 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5774 -0.8374 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4220 0.1261 2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7962 0.7305 1.0850 C ... |
CHEMBL2105291::en1_A2:S;A9:R;A10:R;A24:R;A25:R;A28:S | CHEMBL2105291 | 1 | 2 | 16,470 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -6.5999 -1.6878 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6884 -1.1085 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6526 0.0087 0.2458 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0454 -0.5648 -0.9974 O ... |
CHEMBL2105291::en2_A2:R;A9:S;A10:R;A24:R;A25:R;A28:S | CHEMBL2105291 | 2 | 1 | 16,472 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -4.5852 2.3259 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5537 1.0472 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6525 -0.0381 0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6210 -0.0270 -0.5966 O ... |
CHEMBL2105359::en3_A3:S;A4:R;A13:R;A15:R;A16:R;A19:S;A21:S | CHEMBL2105359 | 3 | 1 | 16,473 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.1574 2.3671 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9906 1.4094 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5305 2.0905 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6582 0.7447 -0.1985 C ... |
CHEMBL2105388::en1_A4:R;A6:R;A11:S;A18:S;A23:S | CHEMBL2105388 | 1 | 3 | 16,474 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 7.0388 -0.6206 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2106 -2.0221 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8201 -1.5670 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1208 -0.5934 -0.1837 C ... |
CHEMBL2105359::en4_A3:R;A4:S;A13:S;A15:R;A16:R;A19:S;A21:S | CHEMBL2105359 | 4 | 1 | 16,477 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.7889 0.9547 -2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3829 -0.1644 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5636 -1.1217 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7717 -1.4257 -0.7972 C ... |
CHEMBL2105394::en3_A12:S;A13:R;A16:S;A18:R;A23:R | CHEMBL2105394 | 3 | 1 | 16,478 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 7.6799 1.1735 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3665 -0.4470 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9406 -0.3085 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1924 -0.1550 -0.6292 O ... |
CHEMBL2105388::en3_A4:R;A6:S;A11:S;A18:S;A23:S | CHEMBL2105388 | 3 | 3 | 16,479 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 4.5340 1.9873 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9122 1.6065 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5526 0.7133 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4935 -0.7572 -0.8763 C ... |
CHEMBL2105377::en1_A2:R;A5:S;A7:S | CHEMBL2105377 | 1 | 2 | 16,482 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 5.2813 -1.0981 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0557 -0.8759 1.2023 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5738 -1.3558 0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3149 -0.7006 -1.1819 C ... |
CHEMBL2105373::en2_A3:R;A6:S;A7:S;A12:R;A23:R;A25:R;A28:S | CHEMBL2105373 | 2 | 2 | 16,484 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -6.0177 2.8979 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2639 1.7913 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5052 2.4257 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4362 0.4778 -0.3564 C ... |
CHEMBL2105388::en4_A4:S;A6:R;A11:R;A18:S;A23:S | CHEMBL2105388 | 4 | 4 | 16,486 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 6.2319 2.0465 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8802 1.4756 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7380 0.1778 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3689 -0.2986 0.5959 C ... |
CHEMBL2105388::en0_A4:S;A6:R;A11:S;A18:S;A23:S | CHEMBL2105388 | 0 | 5 | 16,490 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 5.9137 1.0427 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0137 1.0753 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6612 1.6635 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7261 1.9193 0.0259 C ... |
CHEMBL2105377::en0_A2:S;A5:R;A7:R | CHEMBL2105377 | 0 | 3 | 16,495 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.8030 -1.0478 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3481 -0.8228 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8175 0.2923 -1.1748 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2661 1.6534 -0.7802 C ... |
CHEMBL2105404::en0_A6:S;A10:S;A14:S;A25:S | CHEMBL2105404 | 0 | 1 | 16,498 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.3879 -1.0080 2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2272 -0.4402 1.6946 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5419 0.7804 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7136 0.2523 0.0638 O ... |
CHEMBL2105209::en4_A3:R;A5:R;A7:S;A10:S;A11:S;A12:R;A17:S;A19:R;A25:S;A27:S | CHEMBL2105209 | 4 | 1 | 16,499 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -5.0764 2.0328 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4939 0.5889 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4514 0.0580 -0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5674 -0.8134 0.5756 C ... |
CHEMBL2105388::en2_A4:S;A6:S;A11:S;A18:S;A23:S | CHEMBL2105388 | 2 | 4 | 16,500 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 6.3943 1.7492 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9936 0.1201 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8723 -0.0342 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6881 0.7319 0.6110 C ... |
CHEMBL2105394::en2_A12:R;A13:R;A16:S;A18:R;A23:R | CHEMBL2105394 | 2 | 1 | 16,504 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 7.8339 -0.6480 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2943 0.4076 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8843 0.8167 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2093 -0.3285 -0.3755 O ... |
CHEMBL2105373::en4_A3:R;A6:R;A7:R;A12:R;A23:R;A25:R;A28:S | CHEMBL2105373 | 4 | 2 | 16,505 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -5.5808 -2.8450 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6311 -1.8519 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9822 -1.7503 2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1044 -0.3241 0.5026 C ... |
CHEMBL2105373::en1_A3:S;A6:R;A7:S;A12:R;A23:R;A25:R;A28:S | CHEMBL2105373 | 1 | 2 | 16,507 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -2.8662 -4.4225 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4190 -3.4737 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4765 -3.3703 -3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8697 -2.0070 -1.2187 C ... |
CHEMBL2105404::en1_A6:R;A10:S;A14:S;A25:S | CHEMBL2105404 | 1 | 1 | 16,509 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.6356 3.5380 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7251 2.8475 -1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1698 1.7720 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3269 0.8035 -0.7337 O ... |
CHEMBL2105394::en1_A12:S;A13:S;A16:S;A18:R;A23:R | CHEMBL2105394 | 1 | 1 | 16,510 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 7.3461 1.5489 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1801 0.6802 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7584 1.0549 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0302 0.2216 0.1490 O ... |
CHEMBL2104927::en0_A20:S | CHEMBL2104927 | 0 | 10 | 16,511 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -0.6608 -2.3339 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8747 -1.1790 -0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2298 -0.5536 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5548 -0.2680 0.7592 C ... |
CHEMBL2105373::en0_A3:R;A6:R;A7:S;A12:R;A23:R;A25:R;A28:S | CHEMBL2105373 | 0 | 2 | 16,521 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -6.0056 -0.9247 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2636 -1.1492 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6856 -1.9111 0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3857 0.2982 0.1393 C ... |
CHEMBL2105218::en2_A6:R;A10:R;A12:R;A13:S;A15:R;A16:S | CHEMBL2105218 | 2 | 2 | 16,523 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.1296 1.3684 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1936 -0.3520 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1442 -0.7005 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4144 -1.2491 -0.2424 O ... |
CHEMBL2105404::en3_A6:R;A10:R;A14:S;A25:S | CHEMBL2105404 | 3 | 1 | 16,525 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.6580 2.8757 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4561 2.1487 1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7196 1.9661 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9848 0.7966 1.7785 O ... |
CHEMBL2105402::en0_A1:R;A13:S;A14:S;A15:R;A18:R;A20:R;A23:S | CHEMBL2105402 | 0 | 1 | 16,526 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.2086 -1.7293 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0366 -0.8148 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0652 0.4739 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1812 0.8061 0.1837 C ... |
CHEMBL2105402::en1_A1:S;A13:S;A14:S;A15:R;A18:R;A20:R;A23:S | CHEMBL2105402 | 1 | 1 | 16,527 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.4894 -1.2821 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0620 -0.5149 -0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7592 -0.7742 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9053 -0.2305 1.1219 C ... |
CHEMBL2105429::en0_A7:S;A12:S;A13:S | CHEMBL2105429 | 0 | 3 | 16,528 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -5.1070 1.7243 -2.9321 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0662 1.5756 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7665 2.9480 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6904 2.8887 -0.1823 C ... |
CHEMBL2105402::en2_A1:R;A13:R;A14:S;A15:R;A18:R;A20:R;A23:S | CHEMBL2105402 | 2 | 1 | 16,531 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 1.8986 1.3960 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9767 0.0136 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9351 0.6936 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2348 0.1646 1.3109 C ... |
CHEMBL2105429::en2_A7:S;A12:R;A13:S | CHEMBL2105429 | 2 | 1 | 16,532 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -5.4323 3.0139 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2514 2.3850 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4973 3.4395 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3013 2.9063 1.0840 C ... |
CHEMBL2105402::en4_A1:R;A13:S;A14:R;A15:R;A18:R;A20:R;A23:S | CHEMBL2105402 | 4 | 1 | 16,533 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.2913 0.2485 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0035 0.1650 -0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7511 1.6024 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7644 1.5783 0.5315 C ... |
CHEMBL2105402::en3_A1:S;A13:R;A14:S;A15:R;A18:R;A20:R;A23:S | CHEMBL2105402 | 3 | 1 | 16,534 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 1.9605 1.2261 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9371 0.1949 0.8427 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6634 1.2062 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9093 0.8291 -0.7943 C ... |
CHEMBL2105440::en1_A2:S;A6:R;A7:R;A16:R;A19:S | CHEMBL2105440 | 1 | 1 | 16,535 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.8721 2.1222 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9687 1.3998 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7180 1.1219 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8710 2.1562 -0.1966 O ... |
CHEMBL2105359::en0_A3:R;A4:S;A13:R;A15:R;A16:R;A19:S;A21:S | CHEMBL2105359 | 0 | 1 | 16,536 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.5370 -2.8750 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3206 -1.8284 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4430 -1.1385 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7854 0.0272 1.6399 C ... |
CHEMBL2105359::en1_A3:S;A4:S;A13:R;A15:R;A16:R;A19:S;A21:S | CHEMBL2105359 | 1 | 1 | 16,537 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 3.9556 -1.8274 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9219 -1.5089 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5511 -1.5975 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7708 -0.6644 -0.8353 C ... |
CHEMBL2105394::en0_A12:R;A13:S;A16:S;A18:R;A23:R | CHEMBL2105394 | 0 | 1 | 16,538 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 6.5812 -1.8790 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2236 -0.9123 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1951 0.6108 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4572 0.4927 0.6212 O ... |
CHEMBL2105440::en0_A2:R;A6:R;A7:R;A16:R;A19:S | CHEMBL2105440 | 0 | 1 | 16,539 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.8760 1.1373 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2618 0.2991 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4875 -0.2799 -0.1026 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4593 -0.7742 0.9010 O ... |
CHEMBL2105404::en4_A6:S;A10:S;A14:R;A25:S | CHEMBL2105404 | 4 | 1 | 16,540 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -7.8630 0.3577 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0564 -0.9644 -0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2291 -0.5017 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0124 0.2632 -1.7352 O ... |
CHEMBL2105418::en0_A2:S;A5:S | CHEMBL2105418 | 0 | 2 | 16,541 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 5.0754 2.4378 -0.8085 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0693 0.8648 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7795 0.8577 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7422 -0.6285 1.0244 C ... |
CHEMBL2105448::en3_A10:R;A14:R;A28:S | CHEMBL2105448 | 3 | 3 | 16,543 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -7.9356 -2.6146 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3343 -2.6355 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8702 -1.3385 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6459 -1.7525 -1.1029 C ... |
CHEMBL2105462::en3_A1:R;A9:R | CHEMBL2105462 | 3 | 2 | 16,546 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -0.4853 -0.2555 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6293 -0.7902 0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0467 -0.4412 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8472 0.4280 0.9452 C ... |
CHEMBL2105429::en1_A7:R;A12:S;A13:S | CHEMBL2105429 | 1 | 2 | 16,548 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -4.8968 4.0223 0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8700 3.1154 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2229 3.8212 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1550 3.0259 -1.5242 C ... |
CHEMBL2105462::en0_A1:S;A9:S | CHEMBL2105462 | 0 | 3 | 16,550 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -0.0453 1.6751 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2348 0.5777 0.0637 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7117 0.4667 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8385 0.5886 -0.5379 C ... |
CHEMBL2105467::en0_A5:R;A7:R;A10:R | CHEMBL2105467 | 0 | 1 | 16,553 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.6473 0.3872 0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3976 0.3149 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6086 -0.6435 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3553 -0.4838 0.2237 C ... |
CHEMBL2105462::en2_A1:S;A9:R | CHEMBL2105462 | 2 | 3 | 16,554 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 1.0370 2.5129 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4349 0.9737 1.0490 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3759 0.1551 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4861 -1.1570 0.9738 C ... |
CHEMBL2105470::en3_A1:S;A3:R;A8:S | CHEMBL2105470 | 3 | 1 | 16,557 | [
"\n RDKit 3D\n\n 28 28 0 0 0 0 0 0 0 0999 V2000\n 2.6796 -0.3216 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6067 -0.1484 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3737 -1.0249 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0999 -0.5299 -1.7289 S ... |
CHEMBL2105430::en4_A15:S;A19:S;A30:R | CHEMBL2105430 | 4 | 3 | 16,558 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -9.8183 0.8808 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6317 0.8400 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9371 0.2761 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1995 0.5389 -1.3563 C ... |
CHEMBL2105470::en0_A1:R;A3:S;A8:S | CHEMBL2105470 | 0 | 1 | 16,561 | [
"\n RDKit 3D\n\n 28 28 0 0 0 0 0 0 0 0999 V2000\n 2.8159 -0.5118 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9287 -0.1812 0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3430 -1.1093 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1057 -1.8094 0.1397 S ... |
CHEMBL2105462::en1_A1:R;A9:S | CHEMBL2105462 | 1 | 3 | 16,562 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -0.7151 2.1129 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7687 0.4028 0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1213 0.1565 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5653 0.4406 -0.9467 C ... |
CHEMBL2105467::en1_A5:S;A7:R;A10:R | CHEMBL2105467 | 1 | 1 | 16,565 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.6287 0.1481 -0.8818 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4725 -0.2267 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2086 -0.1298 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0049 -0.3804 1.4035 C ... |
CHEMBL2105467::en3_A5:S;A7:S;A10:R | CHEMBL2105467 | 3 | 1 | 16,566 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.0130 -0.1647 -2.4402 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0786 -0.2577 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1353 0.7652 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1332 0.7239 0.4721 C ... |
CHEMBL2105448::en0_A10:S;A14:S;A28:S | CHEMBL2105448 | 0 | 4 | 16,567 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -4.1648 3.5356 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0435 1.8280 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9401 1.3354 0.9444 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2009 1.8326 1.0048 C ... |
CHEMBL2105467::en4_A5:R;A7:R;A10:S | CHEMBL2105467 | 4 | 1 | 16,571 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2500 0.5183 0.9252 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1427 0.0433 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0986 0.1338 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9680 -0.2419 -1.4725 C ... |
CHEMBL2105440::en3_A2:S;A6:S;A7:R;A16:R;A19:S | CHEMBL2105440 | 3 | 1 | 16,572 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.1872 -1.2824 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4409 -1.2479 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4709 -0.8673 0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4799 -2.0937 0.8791 O ... |
CHEMBL2105467::en2_A5:R;A7:S;A10:R | CHEMBL2105467 | 2 | 1 | 16,573 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.7801 -0.3475 0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6033 -0.4275 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3935 -0.2333 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1806 -0.1747 -1.3451 C ... |
CHEMBL2105440::en2_A2:R;A6:S;A7:R;A16:R;A19:S | CHEMBL2105440 | 2 | 1 | 16,574 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.6930 -1.8387 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6044 -1.3443 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6655 -0.2802 0.2412 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6331 0.6179 0.3900 O ... |
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