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 |
|---|---|---|---|---|---|
CHEMBL606566::en0_A3:S;A5:S;A6:S;A15:S | CHEMBL606566 | 0 | 2 | 50,708 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.2889 -2.0312 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9059 -2.2138 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8328 -2.1053 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7340 -0.9879 1.9286 C ... |
CHEMBL607400::en1_A3:S;A8:R | CHEMBL607400 | 1 | 1 | 50,710 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 4.1631 -0.5312 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5257 -1.3541 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0688 -0.6735 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1604 -1.4041 -0.5176 C ... |
CHEMBL605525::en1_A2:S;A12:R;A14:S;A15:R;A26:R;A28:S | CHEMBL605525 | 1 | 1 | 50,711 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 8.8107 -1.7901 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6622 -1.5611 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4620 -1.9866 -0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.8003 -3.1920 0.2422 O ... |
CHEMBL601773::en2_A3:S;A7:S;A9:R;A20:S;A25:R;A27:S;A34:S | CHEMBL601773 | 2 | 4 | 50,712 | [
"\n RDKit 3D\n\n 86 93 0 0 0 0 0 0 0 0999 V2000\n -1.1313 -4.2199 -1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6296 -3.0889 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3601 -2.6691 -3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9715 -1.7385 -1.2455 C ... |
CHEMBL605525::en0_A2:R;A12:R;A14:S;A15:R;A26:R;A28:S | CHEMBL605525 | 0 | 2 | 50,716 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -9.3095 0.6358 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9159 0.5716 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2539 2.0188 0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.1605 2.9388 0.4034 O ... |
CHEMBL601773::en3_A3:R;A7:S;A9:R;A20:S;A25:R;A27:S;A34:S | CHEMBL601773 | 3 | 4 | 50,718 | [
"\n RDKit 3D\n\n 86 93 0 0 0 0 0 0 0 0999 V2000\n 0.4499 2.9122 -3.0276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1678 1.3635 -2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1408 1.5421 -4.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7509 1.2471 -1.6649 C ... |
CHEMBL612::en0_A1:S | CHEMBL612 | 0 | 1 | 50,722 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -3.3461 -0.3029 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8122 -0.3919 0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5793 1.0934 0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7463 -0.2777 -0.9731 C ... |
CHEMBL612::en1_A1:R | CHEMBL612 | 1 | 1 | 50,723 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -3.2000 0.8603 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6905 0.1256 0.6815 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6332 -0.9853 1.2471 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8271 0.2520 -0.7005 C ... |
CHEMBL608533::en3_A2:S;A3:S;A15:S;A17:S | CHEMBL608533 | 3 | 1 | 50,724 | [
"\n RDKit 3D\n\n 73 81 0 0 0 0 0 0 0 0999 V2000\n 2.3505 2.4378 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0545 1.5720 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2236 0.6821 -0.8156 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1916 -0.6723 -1.0135 C ... |
CHEMBL60550::en3_A3:S;A7:R;A27:R;A35:S | CHEMBL60550 | 3 | 8 | 50,725 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n 1.2434 -1.6096 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1467 -1.7733 0.3334 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7431 -1.4768 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2525 -0.0876 1.6221 C ... |
CHEMBL608533::en4_A2:R;A3:R;A15:R;A17:S | CHEMBL608533 | 4 | 2 | 50,733 | [
"\n RDKit 3D\n\n 73 81 0 0 0 0 0 0 0 0999 V2000\n 1.7374 2.4398 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7861 1.3184 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2932 1.4095 1.3462 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0074 0.1769 2.1085 C ... |
CHEMBL606566::en1_A3:R;A5:S;A6:S;A15:S | CHEMBL606566 | 1 | 2 | 50,735 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.7226 1.2556 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3867 1.2793 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4729 2.5184 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1057 1.8321 -1.1856 C ... |
CHEMBL606566::en2_A3:S;A5:R;A6:S;A15:S | CHEMBL606566 | 2 | 1 | 50,737 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.0252 -2.1303 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2748 -1.9356 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4224 -2.6517 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9527 -2.0919 -0.5527 C ... |
CHEMBL606566::en3_A3:R;A5:R;A6:S;A15:S | CHEMBL606566 | 3 | 2 | 50,738 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -2.3747 -3.7522 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8923 -2.9062 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6111 -2.7215 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6146 -1.7738 1.6203 C ... |
CHEMBL606::en2_A4:S;A10:R;A11:R;A16:R | CHEMBL606 | 2 | 7 | 50,740 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -7.1731 1.4919 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6207 2.0991 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4278 1.6552 2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0975 1.4326 1.2266 C ... |
CHEMBL608533::en0_A2:R;A3:R;A15:S;A17:S | CHEMBL608533 | 0 | 1 | 50,747 | [
"\n RDKit 3D\n\n 73 81 0 0 0 0 0 0 0 0999 V2000\n 1.8458 -2.2666 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0440 -1.3754 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8739 -0.5470 -1.4612 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6769 0.8221 -1.5880 C ... |
CHEMBL607048::en0_A4:S;A6:R;A20:S;A26:S | CHEMBL607048 | 0 | 1 | 50,748 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 3.9729 -1.9493 2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8860 -2.9653 1.5838 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8432 -2.3787 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1271 -1.0603 0.0488 C ... |
CHEMBL607048::en1_A4:R;A6:R;A20:S;A26:S | CHEMBL607048 | 1 | 1 | 50,749 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 5.8371 0.2610 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6108 -0.8937 -0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3661 -1.2639 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2869 -0.3524 -0.0714 C ... |
CHEMBL615::en2_A4:R;A5:S;A20:R | CHEMBL615 | 2 | 3 | 50,750 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.4614 0.2266 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0048 0.4936 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1293 1.7358 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9942 1.4619 -0.9860 S ... |
CHEMBL62382::en1_A3:S | CHEMBL62382 | 1 | 1 | 50,753 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n 2.9884 0.2664 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6351 -0.3090 -1.2606 Se 0 0 0 0 0 2 0 0 0 0 0 0\n 0.1905 0.2520 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0994 -0.1420 -0.5728 C ... |
CHEMBL62382::en0_A3:R | CHEMBL62382 | 0 | 1 | 50,754 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n 2.9137 -0.6289 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2343 -1.2676 0.8479 Se 0 0 0 0 0 2 0 0 0 0 0 0\n 0.2820 0.2587 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1573 -0.0124 -0.1840 C ... |
CHEMBL608806::en0_A5:R;A6:S;A9:R;A11:S | CHEMBL608806 | 0 | 2 | 50,755 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -1.6734 3.8836 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1841 2.3729 2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3523 1.7046 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3936 0.6819 0.9338 C ... |
CHEMBL61::en0_A5:R;A12:R;A14:S;A19:R | CHEMBL61 | 0 | 1 | 50,757 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 2.0797 -3.1212 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7462 -2.0666 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2506 -0.7537 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1164 -0.7800 -0.0680 C ... |
CHEMBL60550::en0_A3:R;A7:S;A27:R;A35:S | CHEMBL60550 | 0 | 10 | 50,758 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -1.0388 -2.4820 -3.3505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2822 -1.2019 -4.0611 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1421 0.3597 -3.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4880 0.6861 -1.8393 C ... |
CHEMBL61872::en0_A20:S | CHEMBL61872 | 0 | 1 | 50,768 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -3.9825 -3.1460 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4054 -3.1267 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5988 -3.8263 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8478 -1.6403 0.4107 N ... |
CHEMBL608806::en1_A5:S;A6:S;A9:R;A11:S | CHEMBL608806 | 1 | 3 | 50,769 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -0.4842 3.9272 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7515 3.0424 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7125 2.2446 -0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1969 0.9943 -1.0925 C ... |
CHEMBL617::en1_A13:R;A23:S | CHEMBL617 | 1 | 3 | 50,772 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 6.3503 -1.0728 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5664 -0.0495 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5353 0.9348 2.1101 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9414 0.2506 0.0669 O ... |
CHEMBL61::en3_A5:S;A12:S;A14:S;A19:R | CHEMBL61 | 3 | 1 | 50,775 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.7604 0.7872 -3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2808 0.9645 -2.6839 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6164 0.8840 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3431 0.1356 -1.4346 C ... |
CHEMBL615::en0_A4:R;A5:R;A20:R | CHEMBL615 | 0 | 1 | 50,776 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -4.2763 2.6690 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3846 1.2842 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4455 1.8957 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1982 0.8207 1.4964 S ... |
CHEMBL617::en2_A13:S;A23:R | CHEMBL617 | 2 | 1 | 50,777 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -7.0106 1.3644 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9130 0.2820 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6042 0.5239 2.1007 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2601 -0.4105 0.0629 O ... |
CHEMBL615::en1_A4:S;A5:R;A20:R | CHEMBL615 | 1 | 2 | 50,778 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -4.5442 2.2301 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5834 0.5638 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9289 0.4724 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1893 0.3606 -1.0221 S ... |
CHEMBL608533::en2_A2:R;A3:S;A15:S;A17:S | CHEMBL608533 | 2 | 2 | 50,780 | [
"\n RDKit 3D\n\n 73 81 0 0 0 0 0 0 0 0999 V2000\n 1.1413 2.3090 -2.5914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4383 1.2829 -1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0167 1.1656 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0469 -0.1305 -0.5923 C ... |
CHEMBL617::en3_A13:R;A23:R | CHEMBL617 | 3 | 1 | 50,782 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -7.1789 0.0834 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8447 0.1424 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4382 1.4257 0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0814 -0.8291 0.6320 O ... |
CHEMBL617::en0_A13:S;A23:S | CHEMBL617 | 0 | 3 | 50,783 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.5124 -0.7002 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1600 -1.5153 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4737 -2.1312 2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7143 -0.8195 0.4919 O ... |
CHEMBL600325::en2_A1:S;A3:S;A5:S;A10:S;A11:R;A14:S;A16:S;A26:S;A28:R;A32:S;A34:S;A36:R | CHEMBL600325 | 2 | 2 | 50,786 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 5.5662 1.0661 3.6253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9593 0.7474 2.2438 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.9090 0.2947 1.6218 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0558 0.3102 0.2084 C ... |
CHEMBL605525::en2_A2:R;A12:S;A14:S;A15:R;A26:R;A28:S | CHEMBL605525 | 2 | 1 | 50,788 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.2960 -1.4635 -2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0864 -1.8923 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5069 -0.6691 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.1039 0.5818 -0.9446 O ... |
CHEMBL61872::en1_A20:R | CHEMBL61872 | 1 | 1 | 50,789 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -1.0212 -4.1931 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0852 -3.4599 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1680 -3.6389 0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7463 -1.9389 0.1995 N ... |
CHEMBL600325::en0_A1:S;A3:R;A5:R;A10:R;A11:R;A14:S;A16:S;A26:R;A28:R;A32:S;A34:R;A36:S | CHEMBL600325 | 0 | 2 | 50,790 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 7.3151 1.5053 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0678 0.2345 -0.6519 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.7058 0.3253 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0706 -0.2747 0.1988 C ... |
CHEMBL600325::en3_A1:R;A3:R;A5:R;A10:S;A11:R;A14:R;A16:S;A26:S;A28:S;A32:S;A34:R;A36:R | CHEMBL600325 | 3 | 2 | 50,792 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 7.5551 2.3321 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1133 0.7048 0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.7334 1.0158 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1193 -0.2328 1.0213 C ... |
CHEMBL600325::en4_A1:S;A3:R;A5:R;A10:R;A11:S;A14:S;A16:R;A26:R;A28:R;A32:S;A34:R;A36:R | CHEMBL600325 | 4 | 2 | 50,794 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 7.2091 2.3707 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1810 1.2915 0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.2974 0.2396 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5315 -0.7633 0.2154 C ... |
CHEMBL615::en4_A4:R;A5:R;A20:S | CHEMBL615 | 4 | 3 | 50,796 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.2370 -1.3859 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8712 -0.9360 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4520 -1.2907 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3798 -1.0997 -1.0183 S ... |
CHEMBL615::en3_A4:S;A5:S;A20:R | CHEMBL615 | 3 | 1 | 50,799 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -4.1950 0.4962 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0104 -0.3743 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9827 -0.8670 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9807 1.1118 -0.1310 S ... |
CHEMBL608533::en1_A2:S;A3:R;A15:S;A17:S | CHEMBL608533 | 1 | 1 | 50,800 | [
"\n RDKit 3D\n\n 73 81 0 0 0 0 0 0 0 0999 V2000\n 2.4100 -2.9485 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7773 -2.5872 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3213 -1.0803 -0.8122 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2382 -0.1213 -1.6896 C ... |
CHEMBL60550::en1_A3:S;A7:S;A27:R;A35:S | CHEMBL60550 | 1 | 10 | 50,801 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -1.0370 2.9834 -2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6020 2.1217 -3.2262 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2298 0.5668 -3.3718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1438 -0.1652 -2.0271 C ... |
CHEMBL636::en0_A12:S | CHEMBL636 | 0 | 2 | 50,811 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -5.3999 1.9398 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0878 0.2322 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7942 0.0738 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6213 0.1022 -1.6948 C ... |
CHEMBL601773::en0_A3:S;A7:R;A9:R;A20:S;A25:R;A27:S;A34:S | CHEMBL601773 | 0 | 4 | 50,813 | [
"\n RDKit 3D\n\n 86 93 0 0 0 0 0 0 0 0999 V2000\n 0.0610 0.5073 3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9455 -0.7892 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4748 -0.3540 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6841 -0.6824 1.3241 C ... |
CHEMBL61::en2_A5:R;A12:S;A14:S;A19:R | CHEMBL61 | 2 | 1 | 50,817 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 2.4521 3.0724 2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1117 1.7514 2.1614 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4452 1.3453 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2207 1.6097 0.8144 C ... |
CHEMBL63544::en0_A3:R | CHEMBL63544 | 0 | 4 | 50,818 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 1.5297 -2.3675 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7279 -1.7007 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7983 -1.2385 -0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3986 -1.9433 -0.1039 C ... |
CHEMBL63544::en1_A3:S | CHEMBL63544 | 1 | 3 | 50,822 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 1.1941 -1.4063 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9155 -0.8355 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3457 0.2751 -0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0012 0.2847 -0.6012 C ... |
CHEMBL60550::en2_A3:R;A7:R;A27:R;A35:S | CHEMBL60550 | 2 | 9 | 50,825 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n 0.0541 2.8065 2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5169 3.7486 1.0016 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0873 3.1879 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4285 1.7591 -0.8268 C ... |
CHEMBL5314514::en2_A2:R;A7:S;A24:S;A27:R;A47:R;A51:S;A59:R;A60:R | CHEMBL5314514 | 2 | 16 | 50,834 | [
"\n RDKit 3D\n\n154162 0 0 0 0 0 0 0 0999 V2000\n -5.8805 3.1415 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9487 2.7650 3.3346 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0030 1.6613 3.9376 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3346 1.6786 5.3538 C ... |
CHEMBL641::en0_A4:S | CHEMBL641 | 0 | 2 | 50,850 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 4.5702 1.9793 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3833 1.5401 1.0426 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4714 1.0744 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2515 0.7576 0.8849 C ... |
CHEMBL61::en4_A5:R;A12:R;A14:R;A19:R | CHEMBL61 | 4 | 1 | 50,852 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -4.2976 -0.2146 2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2841 -0.0872 1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0927 0.2140 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7511 0.0315 1.5179 C ... |
CHEMBL638::en3_A1:S;A9:S | CHEMBL638 | 3 | 2 | 50,853 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 0.9091 -0.1553 -2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1260 -0.7288 -0.7101 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4538 0.0010 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7914 1.2637 -0.1730 N ... |
CHEMBL61::en1_A5:S;A12:R;A14:S;A19:R | CHEMBL61 | 1 | 1 | 50,855 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.0119 -2.7095 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8863 -1.9439 1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4849 -0.6903 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1467 -0.6578 0.5504 C ... |
CHEMBL636::en1_A12:R | CHEMBL636 | 1 | 2 | 50,856 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -4.4659 0.9092 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4567 -0.5507 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5311 -0.2839 1.2075 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9686 0.1278 2.4712 C ... |
CHEMBL632::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL632 | 1 | 1 | 50,858 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 2.6879 -2.9723 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9007 -1.9374 -0.6097 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5688 -1.8224 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5612 -0.6255 1.0276 C ... |
CHEMBL63440::en1_A5:S;A7:S;A11:R | CHEMBL63440 | 1 | 4 | 50,859 | [
"\n RDKit 3D\n\n 54 54 0 0 0 0 0 0 0 0999 V2000\n 4.8705 3.8281 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8629 2.4573 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1485 1.4587 -0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8874 0.7955 0.4932 C ... |
CHEMBL63440::en2_A5:R;A7:R;A11:R | CHEMBL63440 | 2 | 6 | 50,863 | [
"\n RDKit 3D\n\n 54 54 0 0 0 0 0 0 0 0999 V2000\n 6.8618 3.6414 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4691 3.3144 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9559 2.3098 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7510 2.2403 0.4555 C ... |
CHEMBL63440::en0_A5:R;A7:S;A11:R | CHEMBL63440 | 0 | 4 | 50,869 | [
"\n RDKit 3D\n\n 54 54 0 0 0 0 0 0 0 0999 V2000\n 1.6942 0.0320 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9576 -1.0912 2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6070 -1.9932 1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7321 -1.8564 0.2467 C ... |
CHEMBL63440::en3_A5:S;A7:R;A11:R | CHEMBL63440 | 3 | 5 | 50,873 | [
"\n RDKit 3D\n\n 54 54 0 0 0 0 0 0 0 0999 V2000\n 3.3580 2.0746 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2679 3.0308 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3797 2.7563 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3567 2.6497 -0.6627 C ... |
CHEMBL641::en1_A4:R | CHEMBL641 | 1 | 3 | 50,878 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 2.8871 -1.9808 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5539 -2.4040 -0.4663 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9930 -1.6707 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0619 -0.1746 0.8878 C ... |
CHEMBL601773::en1_A3:R;A7:R;A9:R;A20:S;A25:R;A27:S;A34:S | CHEMBL601773 | 1 | 5 | 50,881 | [
"\n RDKit 3D\n\n 86 93 0 0 0 0 0 0 0 0999 V2000\n 0.0639 -2.1361 3.4564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5406 -0.9904 3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3431 0.3870 3.8477 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8077 -0.5906 1.8552 C ... |
CHEMBL600325::en1_A1:S;A3:S;A5:S;A10:R;A11:R;A14:S;A16:S;A26:S;A28:R;A32:R;A34:S;A36:S | CHEMBL600325 | 1 | 2 | 50,886 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -4.9114 0.1239 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0400 -0.8408 1.7848 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6787 -1.8449 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0903 -1.8078 -0.1855 C ... |
CHEMBL64706::en0_A11:R | CHEMBL64706 | 0 | 3 | 50,888 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -6.3988 -3.0576 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0210 -1.9490 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5093 -0.6594 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3292 -0.0601 -0.0398 C ... |
CHEMBL632::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL632 | 2 | 1 | 50,891 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.6206 0.8840 -2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9083 1.0983 -0.9650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3639 1.6645 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5410 0.6153 -0.2630 C ... |
CHEMBL65::en0_A2:R | CHEMBL65 | 0 | 1 | 50,892 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n -5.4894 -1.6716 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0252 -1.3021 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3130 -0.4327 0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8936 -1.4569 1.6261 O ... |
CHEMBL64706::en1_A11:S | CHEMBL64706 | 1 | 3 | 50,893 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -8.7803 1.7505 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4356 0.0703 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0024 0.1004 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4940 -1.1922 -0.1455 C ... |
CHEMBL638::en0_A1:R;A9:R | CHEMBL638 | 0 | 3 | 50,896 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 1.5914 -1.6315 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8791 -0.7706 -0.2312 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5116 0.7957 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2061 1.3620 -0.9625 N ... |
CHEMBL638::en1_A1:S;A9:R | CHEMBL638 | 1 | 2 | 50,899 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -1.7356 -1.2919 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8423 -0.2661 -0.9907 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5727 0.8427 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4389 2.1046 -0.3347 N ... |
CHEMBL65::en1_A2:S | CHEMBL65 | 1 | 1 | 50,901 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n 4.7803 1.9581 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4484 1.2443 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3622 -0.0541 -0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0182 -0.4949 -1.4084 O ... |
CHEMBL638::en2_A1:R;A9:S | CHEMBL638 | 2 | 2 | 50,902 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 1.0859 0.9420 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9111 0.3909 -0.0534 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7933 -0.5625 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0809 -0.6518 -0.1896 N ... |
CHEMBL632::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL632 | 0 | 1 | 50,904 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 1.3314 0.0585 2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4168 0.8294 1.5100 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0536 1.0952 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4287 1.1422 -0.6831 C ... |
CHEMBL63440::en4_A5:R;A7:S;A11:S | CHEMBL63440 | 4 | 3 | 50,905 | [
"\n RDKit 3D\n\n 54 54 0 0 0 0 0 0 0 0999 V2000\n 4.4823 0.8148 -2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3870 -0.1842 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1318 0.4675 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1858 -0.1484 0.8708 C ... |
CHEMBL635::en2_A1:R;A10:R;A11:S;A15:R;A17:R;A20:R | CHEMBL635 | 2 | 1 | 50,908 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.9045 -1.3772 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6725 -0.2197 0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3295 1.0032 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3318 1.6472 1.1515 C ... |
CHEMBL63558::en4_A2:S;A4:S;A6:R;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL63558 | 4 | 2 | 50,909 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 3.8363 -3.1207 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0946 -2.4105 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8997 -1.8473 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4229 -1.6034 -1.4399 O ... |
CHEMBL635::en0_A1:R;A10:S;A11:S;A15:R;A17:R;A20:R | CHEMBL635 | 0 | 1 | 50,911 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.5192 1.6310 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4828 0.0548 0.7596 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1092 -0.7114 1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3017 -1.4450 1.4801 C ... |
CHEMBL656::en3_A9:R;A14:S;A16:S;A22:R | CHEMBL656 | 3 | 1 | 50,912 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 5.3859 -0.7212 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3409 -0.0968 -0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2305 -0.4355 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1604 -1.8157 0.2691 C ... |
CHEMBL635::en4_A1:R;A10:S;A11:R;A15:R;A17:R;A20:R | CHEMBL635 | 4 | 1 | 50,913 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.3426 -1.7216 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7057 -1.0283 0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0145 -1.5237 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8828 -1.1695 2.4812 C ... |
CHEMBL635::en3_A1:S;A10:R;A11:S;A15:R;A17:R;A20:R | CHEMBL635 | 3 | 1 | 50,914 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 3.3143 -0.3176 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1610 -0.0220 1.1791 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2148 1.6888 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3742 2.4805 0.2529 C ... |
CHEMBL65267::en0_A1:S | CHEMBL65267 | 0 | 3 | 50,915 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n 0.1602 -1.2524 -1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2640 -0.9598 -0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6489 -0.4568 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4807 -1.3326 0.0336 C ... |
CHEMBL659::en0_A9:R;A11:S;A15:S | CHEMBL659 | 0 | 1 | 50,918 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -3.1471 -3.9837 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8689 -2.8730 -1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6614 -2.3548 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6054 -3.3101 -0.3821 C ... |
CHEMBL65267::en1_A1:R | CHEMBL65267 | 1 | 5 | 50,919 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n -0.0310 -0.0857 -2.7788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2094 -0.4269 -1.1554 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6196 -0.0405 -0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5247 -1.1285 -0.5658 C ... |
CHEMBL63558::en3_A2:R;A4:R;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL63558 | 3 | 2 | 50,924 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 2.0682 3.3196 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6411 1.8223 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9628 1.4664 0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6763 2.3753 1.0928 O ... |
CHEMBL605525::en4_A2:R;A12:R;A14:R;A15:R;A26:R;A28:S | CHEMBL605525 | 4 | 1 | 50,926 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -8.8605 -0.4566 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7631 -0.1533 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7546 0.1123 -0.0951 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.9488 0.5205 0.3135 O ... |
CHEMBL635::en1_A1:S;A10:S;A11:S;A15:R;A17:R;A20:R | CHEMBL635 | 1 | 1 | 50,927 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.4924 -1.6835 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6995 -1.0019 0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7780 -1.5318 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6444 -1.3195 -2.0974 C ... |
CHEMBL65030::en2_A9:R;A10:R;A17:R;A20:S | CHEMBL65030 | 2 | 5 | 50,928 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -3.6536 5.2519 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3900 4.9084 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1859 5.5923 0.9865 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5920 4.3690 -0.4073 C ... |
CHEMBL65030::en4_A9:R;A10:S;A17:S;A20:S | CHEMBL65030 | 4 | 5 | 50,933 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -6.6314 5.8331 -2.1906 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2211 4.7008 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8246 4.6188 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9755 3.9387 -1.7353 C ... |
CHEMBL66115::en0_A5:S;A7:S;A9:S | CHEMBL66115 | 0 | 1 | 50,938 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.1747 -0.4261 -1.3588 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1054 -0.3224 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9723 0.2302 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9320 0.4768 -0.6893 C ... |
CHEMBL65030::en3_A9:S;A10:R;A17:R;A20:S | CHEMBL65030 | 3 | 4 | 50,939 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -9.1334 3.3478 -1.6967 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5900 2.7439 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2515 2.9904 0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1086 2.3249 -0.3701 C ... |
CHEMBL632::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL632 | 4 | 1 | 50,943 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.3485 -1.1926 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1420 -1.5045 0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7172 -1.3118 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7209 -1.1317 -0.0283 C ... |
CHEMBL656::en2_A9:S;A14:S;A16:S;A22:R | CHEMBL656 | 2 | 1 | 50,944 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 5.3257 0.6598 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3260 -0.2397 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0784 0.4008 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8450 1.6135 -0.8629 C ... |
CHEMBL659::en2_A9:R;A11:R;A15:S | CHEMBL659 | 2 | 1 | 50,945 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.2608 5.1861 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3474 3.8525 -0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8478 2.8828 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0300 2.6772 0.4474 C ... |
CHEMBL5314514::en0_A2:R;A7:R;A24:S;A27:R;A47:R;A51:S;A59:R;A60:R | CHEMBL5314514 | 0 | 16 | 50,946 | [
"\n RDKit 3D\n\n154162 0 0 0 0 0 0 0 0999 V2000\n -5.1193 -8.0385 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6107 -7.9694 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3101 -6.6879 -0.6620 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8080 -6.8562 -1.2289 C ... |
CHEMBL632::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL632 | 3 | 1 | 50,962 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.7246 -2.1000 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3110 -1.5513 1.3469 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1782 -2.2043 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2451 -1.2077 -0.0404 C ... |
CHEMBL659::en3_A9:S;A11:R;A15:S | CHEMBL659 | 3 | 1 | 50,963 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n 4.9450 1.0482 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6526 1.1037 1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8349 0.4098 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3164 -0.7254 0.0410 C ... |
CHEMBL63558::en0_A2:S;A4:S;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL63558 | 0 | 2 | 50,964 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 0.2644 -1.5465 2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6040 -1.6502 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9055 0.0022 1.0156 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5634 0.8942 1.9747 O ... |
CHEMBL65794::en0_A7:R;A28:R | CHEMBL65794 | 0 | 4 | 50,966 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 7.2442 -1.5368 -2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4229 -1.0991 -1.5996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4244 -0.3389 -2.2770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5914 0.2310 -1.6395 C ... |
CHEMBL66115::en4_A5:S;A7:S;A9:R | CHEMBL66115 | 4 | 1 | 50,970 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7733 0.1444 0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5887 -0.2676 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2668 -1.2156 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0544 -1.3574 -0.4624 C ... |
CHEMBL656::en1_A9:R;A14:R;A16:S;A22:R | CHEMBL656 | 1 | 1 | 50,971 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 5.1560 1.4626 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8903 1.5430 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9841 0.8791 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3238 -0.3816 0.9907 C ... |
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