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 |
|---|---|---|---|---|---|
CHEMBL1201237::en1_A6:R | CHEMBL1201237 | 1 | 3 | 2,863 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n 4.8045 1.3689 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4308 -0.2779 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8948 -0.8999 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1794 -0.6712 1.5013 C ... |
CHEMBL1201251::en0_A11:R | CHEMBL1201251 | 0 | 5 | 2,866 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n 6.5689 -2.7934 1.0902 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7781 -2.0749 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0590 -1.0275 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2661 -0.1481 0.9590 C ... |
CHEMBL1201204::en1_A9:R;A13:R;A32:R | CHEMBL1201204 | 1 | 7 | 2,871 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -9.5682 2.9144 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0445 2.3853 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5409 1.3033 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1145 0.9872 0.9862 C ... |
CHEMBL1201218::en3_A16:R;A20:S;A30:S | CHEMBL1201218 | 3 | 4 | 2,878 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 7.6723 0.0596 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3734 -0.4165 -1.0147 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9433 -1.3109 -1.5958 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7650 -1.2670 -1.6469 N ... |
CHEMBL1201287::en0_A5:R | CHEMBL1201287 | 0 | 2 | 2,882 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 3.0179 1.1637 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6549 -0.0110 0.7409 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7246 -0.7409 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1728 0.7765 -0.4453 C ... |
CHEMBL1201274::en1_A5:R | CHEMBL1201274 | 1 | 3 | 2,884 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n -5.7809 -0.7063 -2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9836 -0.9827 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0443 -2.1850 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4547 0.2032 -0.4679 N ... |
CHEMBL1201274::en0_A5:S | CHEMBL1201274 | 0 | 4 | 2,887 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n 7.5062 0.3149 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5684 0.4776 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7153 2.1712 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3487 0.3873 -0.1719 N ... |
CHEMBL1201287::en1_A5:S | CHEMBL1201287 | 1 | 1 | 2,891 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 3.7522 -1.7397 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9691 -0.9005 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7601 0.4899 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0256 -0.4161 0.3565 C ... |
CHEMBL1201203::en1_A2:R;A5:S;A7:S | CHEMBL1201203 | 1 | 2 | 2,892 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.6423 1.5535 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3937 0.8431 0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3265 -0.0143 1.2207 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8714 -1.3294 0.4889 C ... |
CHEMBL1201207::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201207 | 4 | 2 | 2,894 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 2.8230 -1.7878 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9958 -0.8180 2.0886 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5383 -0.9218 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0774 0.1801 1.4274 C ... |
CHEMBL1201204::en0_A9:S;A13:R;A32:R | CHEMBL1201204 | 0 | 6 | 2,896 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -9.3501 2.7796 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0067 2.1749 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3902 3.2177 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1417 2.7691 0.3931 C ... |
CHEMBL1201281::en3_A9:R;A16:S | CHEMBL1201281 | 3 | 4 | 2,902 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 3.0329 -1.2663 -0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1131 -0.7943 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3440 -1.1091 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2419 0.8937 -0.0228 C ... |
CHEMBL1201173::en3_A3:S;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL1201173 | 3 | 1 | 2,906 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.8648 -0.4025 2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0666 -1.0788 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3983 -1.7888 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8508 -0.1677 1.1103 C ... |
CHEMBL1201284::en1_A1:R | CHEMBL1201284 | 1 | 4 | 2,907 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -2.7463 -2.2055 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0206 -1.7166 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5622 -1.3416 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1454 -1.1658 -1.2786 C ... |
CHEMBL1201207::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201207 | 0 | 2 | 2,911 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 2.0524 -1.2748 -2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7169 -1.9306 -0.9499 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2223 -1.8390 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0358 -1.4232 0.6081 C ... |
CHEMBL1201281::en0_A9:S;A16:R | CHEMBL1201281 | 0 | 5 | 2,913 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 6.8021 0.9552 -1.2141 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8508 0.7917 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7583 1.5131 -1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7857 0.4846 0.9032 C ... |
CHEMBL1201281::en2_A9:S;A16:S | CHEMBL1201281 | 2 | 6 | 2,918 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 5.0884 0.4707 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5143 -0.5948 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6702 -0.3225 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8503 -1.6802 -0.7330 C ... |
CHEMBL1201284::en0_A1:S | CHEMBL1201284 | 0 | 4 | 2,924 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -2.4866 -2.1784 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8994 -1.0610 -0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4033 -0.7523 -0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4296 -1.3979 0.7050 C ... |
CHEMBL1201203::en0_A2:S;A5:R;A7:R | CHEMBL1201203 | 0 | 2 | 2,928 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.5368 -0.7134 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2972 -0.6705 0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8545 0.9103 0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.6196 1.6593 -0.6742 C ... |
CHEMBL1201281::en1_A9:R;A16:R | CHEMBL1201281 | 1 | 5 | 2,930 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 6.1333 1.0734 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3874 0.8557 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7190 0.9316 -2.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0106 1.1472 -0.5697 C ... |
CHEMBL1201207::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201207 | 1 | 2 | 2,935 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 1.5694 -4.3321 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7965 -3.1196 -0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5487 -2.4391 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2378 -1.8270 -0.0286 C ... |
CHEMBL1201319::en0_A1:S;A3:R | CHEMBL1201319 | 0 | 1 | 2,937 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.9848 -0.0782 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9349 0.0840 0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2137 0.0017 -0.5137 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7495 -0.4715 -0.6956 C ... |
CHEMBL1201319::en3_A1:R;A3:S | CHEMBL1201319 | 3 | 2 | 2,938 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -2.1761 1.0681 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8888 -0.6203 0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1653 -1.0408 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0264 -0.7062 -0.8125 C ... |
CHEMBL1200647::en4_A1:R;A16:S;A18:S;A20:R;A22:S;A24:S;A26:S;A29:R;A31:S;A35:R;A41:R;A44:R;A47:R;A61:S;A62:R;A65:R;A67:R | CHEMBL1200647 | 4 | 5 | 2,940 | [
"\n RDKit 3D\n\n163165 0 0 0 0 0 0 0 0999 V2000\n 5.1618 0.4471 -3.5038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7358 -1.1190 -2.9130 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6379 -1.7432 -2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7329 -1.3322 -1.6138 C ... |
CHEMBL1201320::en0_A8:R | CHEMBL1201320 | 0 | 2 | 2,945 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -8.2603 0.3823 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9151 0.8117 1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8385 0.3919 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8661 -0.8860 0.0879 C ... |
CHEMBL1201207::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201207 | 3 | 2 | 2,947 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 3.0701 -1.7429 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1570 -0.8258 -1.4301 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7445 -0.9939 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0440 -0.4544 -0.7139 C ... |
CHEMBL1201319::en2_A1:S;A3:S | CHEMBL1201319 | 2 | 1 | 2,949 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n 1.7806 0.2246 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8361 -0.6096 -0.1032 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0704 -0.1327 -0.8333 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6722 0.0613 -0.9109 C ... |
CHEMBL1201319::en1_A1:R;A3:R | CHEMBL1201319 | 1 | 1 | 2,950 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.8841 0.7625 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0712 -0.0470 0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4131 0.5236 -0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9173 0.5625 -1.0230 C ... |
CHEMBL1201320::en1_A8:S | CHEMBL1201320 | 1 | 2 | 2,951 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 6.5429 2.7199 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8176 1.1553 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7461 0.5828 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1031 -0.8071 0.7589 C ... |
CHEMBL1201353::en0_A5:R | CHEMBL1201353 | 0 | 1 | 2,953 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 3.9541 -0.3714 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0427 -1.5742 0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0732 -1.7340 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8457 -1.0941 0.7552 C ... |
CHEMBL1201207::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201207 | 2 | 2 | 2,954 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 1.7062 -1.4960 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6450 -1.8656 -1.2569 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3104 -2.2482 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2349 -1.2410 0.0662 C ... |
CHEMBL1201231::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201231 | 0 | 1 | 2,956 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -3.1592 1.9198 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1639 0.7671 0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7834 1.7764 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9067 1.4982 -1.3476 C ... |
CHEMBL1201314::en0_A3:S;A9:S | CHEMBL1201314 | 0 | 3 | 2,957 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 6.1009 0.0223 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7060 -0.0378 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3263 1.6463 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5437 -0.4283 1.2183 C ... |
CHEMBL1201353::en1_A5:S | CHEMBL1201353 | 1 | 1 | 2,960 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 2.9922 -1.6517 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6349 -1.1261 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7505 -0.1497 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5997 -0.1068 0.1724 C ... |
CHEMBL1201314::en2_A3:S;A9:R | CHEMBL1201314 | 2 | 7 | 2,961 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 3.8684 -1.4406 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3134 -0.3224 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3787 1.0470 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4426 0.1376 0.6976 C ... |
CHEMBL1201314::en1_A3:R;A9:S | CHEMBL1201314 | 1 | 4 | 2,968 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -5.4462 1.0622 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0569 -0.5116 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6007 -1.2709 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8925 -0.2505 -0.7251 C ... |
CHEMBL1201231::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201231 | 2 | 2 | 2,972 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -3.4642 -1.1197 -1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2163 -0.8777 -0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6431 -1.8211 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5969 -1.8285 1.2419 C ... |
CHEMBL1201231::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201231 | 3 | 2 | 2,974 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 3.3211 -0.3005 2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7917 -0.0994 1.0713 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8108 1.6182 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8469 2.3424 0.5791 C ... |
CHEMBL1201314::en3_A3:R;A9:R | CHEMBL1201314 | 3 | 5 | 2,976 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 4.5546 -0.8383 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6758 0.4893 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3511 1.2641 2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3725 1.2663 0.6647 C ... |
CHEMBL1201263::en1_A12:R;A16:R;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1201263 | 1 | 2 | 2,981 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 7.6563 -2.6237 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7856 -1.7072 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2901 -0.7932 -0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1888 0.6017 -0.1272 C ... |
CHEMBL1201356::en0_A2:R;A8:R;A21:S | CHEMBL1201356 | 0 | 2 | 2,983 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 5.2484 0.5237 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3639 0.0596 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1803 0.8294 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4080 0.6637 2.8912 C ... |
CHEMBL1201263::en3_A12:R;A16:S;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1201263 | 3 | 2 | 2,985 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 6.6370 2.2160 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2181 0.5852 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5458 0.0572 0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9754 -0.5279 0.6146 C ... |
CHEMBL1201231::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201231 | 1 | 2 | 2,987 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -3.3428 1.8450 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8460 0.4064 1.4249 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7234 -0.4960 2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6114 -1.4223 2.5932 C ... |
CHEMBL1201263::en4_A12:S;A16:R;A17:R;A26:R;A28:R;A29:R;A32:S | CHEMBL1201263 | 4 | 4 | 2,989 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 7.3739 2.4765 1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6685 0.9166 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4553 0.3814 0.9868 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7144 -1.0976 0.9990 C ... |
CHEMBL1199324::en4_A1:S;A3:S;A19:S | CHEMBL1199324 | 4 | 10 | 2,993 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -3.1677 2.3689 2.3994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6860 0.7644 2.0591 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2426 0.9013 2.0702 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6087 -0.4347 2.1265 C ... |
CHEMBL1201356::en2_A2:R;A8:S;A21:S | CHEMBL1201356 | 2 | 1 | 3,003 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.1253 0.4186 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8223 0.3597 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7308 0.4332 0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7547 1.5565 -0.8631 C ... |
CHEMBL1201231::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A17:R;A20:R | CHEMBL1201231 | 4 | 1 | 3,004 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -3.1879 0.6311 2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5450 0.9959 0.9741 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2860 2.6698 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8550 3.6103 0.5970 C ... |
CHEMBL1201356::en1_A2:S;A8:R;A21:S | CHEMBL1201356 | 1 | 1 | 3,005 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 5.0996 -1.8729 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7293 -1.7324 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6101 -0.1387 -0.1622 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8432 0.9648 -1.1823 C ... |
CHEMBL1201356::en3_A2:S;A8:S;A21:S | CHEMBL1201356 | 3 | 2 | 3,006 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -6.6812 1.3655 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3995 0.6500 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3027 0.2392 0.3021 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5773 -1.2071 0.7911 C ... |
CHEMBL1201356::en4_A2:R;A8:R;A21:R | CHEMBL1201356 | 4 | 1 | 3,008 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.8709 1.7012 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4163 0.4998 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3148 -0.2959 -0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6586 -1.2480 0.4428 C ... |
CHEMBL1201265::en2_A1:R;A3:R;A4:S;A5:R;A8:R;A10:R;A13:R;A26:S | CHEMBL1201265 | 2 | 4 | 3,009 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.2832 -3.6036 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2701 -2.2789 -0.8016 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8401 -1.4732 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7413 0.0149 -1.1410 C ... |
CHEMBL1201263::en0_A12:S;A16:R;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1201263 | 0 | 3 | 3,013 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 6.8172 3.1677 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2932 1.6867 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9497 0.9982 1.0988 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3493 -0.4388 0.8661 C ... |
CHEMBL1201263::en2_A12:S;A16:S;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1201263 | 2 | 3 | 3,016 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 6.8360 -1.6344 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7933 -0.4064 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0982 0.6803 -1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2942 2.0472 -1.1586 C ... |
CHEMBL1201206::en1_A4:R;A6:R;A9:R;A10:S;A13:R;A15:R;A17:S;A26:R;A31:R;A34:S | CHEMBL1201206 | 1 | 3 | 3,019 | [
"\n RDKit 3D\n\n105108 0 0 0 0 0 0 0 0999 V2000\n 3.2724 -1.2527 -4.7396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2013 -1.6155 -3.3923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2676 -2.0106 -3.3524 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7533 -0.8146 -2.3699 O ... |
CHEMBL1201244::en2_A4:R;A6:S;A7:R;A10:R;A12:S;A14:R;A22:S;A24:R;A27:S;A29:S | CHEMBL1201244 | 2 | 1 | 3,022 | [
"\n RDKit 3D\n\n 91 95 0 0 0 0 0 0 0 0999 V2000\n -4.6368 1.8167 5.1419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3068 0.3269 4.8597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0392 0.0527 4.5166 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.3122 -0.5720 1.0144 N ... |
CHEMBL1201265::en4_A1:R;A3:S;A4:R;A5:R;A8:R;A10:R;A13:R;A26:S | CHEMBL1201265 | 4 | 3 | 3,023 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -4.4213 -2.5517 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0883 -1.2450 -1.2810 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5476 -0.7438 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9300 -0.4179 -0.0446 C ... |
CHEMBL1201302::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201302 | 2 | 2 | 3,026 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 1.9257 2.5531 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8098 1.2131 -0.6963 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5085 1.5779 -1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2819 0.4157 -0.9201 C ... |
CHEMBL1201365::en0_A1:S;A3:R;A18:S;A23:S;A27:S | CHEMBL1201365 | 0 | 5 | 3,028 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -0.9027 3.2961 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5440 1.8093 -0.0778 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9111 1.7411 -0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5981 1.2737 1.1254 C ... |
CHEMBL1201265::en3_A1:S;A3:R;A4:S;A5:R;A8:R;A10:R;A13:R;A26:S | CHEMBL1201265 | 3 | 4 | 3,033 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -4.2168 3.1011 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3331 1.8047 -1.0138 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8786 1.8881 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6515 1.0634 0.8249 C ... |
CHEMBL1201302::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201302 | 3 | 2 | 3,037 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 3.0533 2.7420 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2202 1.9310 -0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7618 2.4730 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1306 1.1696 -0.6312 C ... |
CHEMBL1201302::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201302 | 4 | 3 | 3,039 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 1.7640 -0.0095 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0285 -1.3699 -1.2111 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8184 -2.0567 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0756 -1.6514 0.0819 C ... |
CHEMBL1201302::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201302 | 0 | 1 | 3,042 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 2.1098 -1.3734 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7903 -0.1446 2.0796 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3056 0.2909 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0217 1.2582 1.0868 C ... |
CHEMBL1201365::en3_A1:R;A3:S;A18:S;A23:S;A27:S | CHEMBL1201365 | 3 | 2 | 3,043 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -0.8842 0.5818 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7053 0.1435 0.8828 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6214 -0.0807 0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8502 0.7055 0.7276 C ... |
CHEMBL1201368::en4_A3:S;A5:R;A10:R;A15:S;A20:S | CHEMBL1201368 | 4 | 2 | 3,045 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 5.1666 1.6023 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4229 0.1662 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1577 -0.4102 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1372 0.3453 -0.1858 C ... |
CHEMBL1201362::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201362 | 2 | 1 | 3,047 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.3417 2.6177 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9319 1.2085 -0.9919 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5181 1.6067 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7942 0.5824 -0.6780 C ... |
CHEMBL1201244::en0_A4:R;A6:R;A7:R;A10:R;A12:S;A14:R;A22:S;A24:R;A27:S;A29:S | CHEMBL1201244 | 0 | 1 | 3,048 | [
"\n RDKit 3D\n\n 91 95 0 0 0 0 0 0 0 0999 V2000\n -6.1878 -1.3839 -4.1141 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.8592 -2.0476 -3.6613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7429 -1.0344 -3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9338 -0.6899 -0.6322 N ... |
CHEMBL1201362::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201362 | 0 | 1 | 3,049 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.1732 -0.6088 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8029 -1.4285 1.6188 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3090 -1.6405 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7673 -1.3621 0.0495 C ... |
CHEMBL1201265::en0_A1:R;A3:S;A4:S;A5:R;A8:R;A10:R;A13:R;A26:S | CHEMBL1201265 | 0 | 4 | 3,050 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -4.2785 -3.1846 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5485 -2.2971 0.5920 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1919 -1.5985 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7471 -0.2208 0.7311 C ... |
CHEMBL1201365::en1_A1:R;A3:R;A18:S;A23:S;A27:S | CHEMBL1201365 | 1 | 7 | 3,054 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -0.9665 -0.3512 -3.3734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4205 -0.7105 -1.8107 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0521 -0.5880 -1.8046 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7543 -1.5376 -0.8821 C ... |
CHEMBL1201265::en1_A1:S;A3:S;A4:S;A5:R;A8:R;A10:R;A13:R;A26:S | CHEMBL1201265 | 1 | 4 | 3,061 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.8826 -1.6701 2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9349 -0.4896 1.6822 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6046 0.5567 1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8575 0.7412 0.4482 C ... |
CHEMBL1201206::en0_A4:R;A6:S;A9:R;A10:S;A13:R;A15:R;A17:S;A26:R;A31:R;A34:S | CHEMBL1201206 | 0 | 3 | 3,065 | [
"\n RDKit 3D\n\n105108 0 0 0 0 0 0 0 0999 V2000\n -4.8716 4.0316 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7060 2.4694 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4458 2.2788 2.9751 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5366 1.9750 1.6865 O ... |
CHEMBL1201368::en0_A3:S;A5:R;A10:S;A15:S;A20:S | CHEMBL1201368 | 0 | 3 | 3,068 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 3.0640 0.7762 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2802 -0.0610 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0736 0.1682 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9280 -0.6699 -1.0485 C ... |
CHEMBL1201368::en2_A3:S;A5:S;A10:S;A15:S;A20:S | CHEMBL1201368 | 2 | 2 | 3,071 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 5.8099 0.8976 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7861 0.4407 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1098 -0.6651 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0850 -1.0608 0.1717 C ... |
CHEMBL1201302::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201302 | 1 | 2 | 3,073 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 2.2032 -0.5524 -3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6570 -0.3235 -1.8901 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1447 -0.2092 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1264 -1.2878 -0.8426 C ... |
CHEMBL1201244::en1_A4:S;A6:R;A7:R;A10:R;A12:S;A14:R;A22:S;A24:R;A27:S;A29:S | CHEMBL1201244 | 1 | 1 | 3,075 | [
"\n RDKit 3D\n\n 91 95 0 0 0 0 0 0 0 0999 V2000\n -3.0254 4.6215 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8843 3.6113 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5493 3.4209 0.9225 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.0484 1.0343 0.8549 N ... |
CHEMBL1201370::en1_A11:S;A13:R;A16:S;A20:R;A28:S;A30:S | CHEMBL1201370 | 1 | 5 | 3,076 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -7.5711 -0.4552 0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3749 0.0300 0.0286 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.3927 1.1378 -0.9703 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2187 1.7771 -1.2787 C ... |
CHEMBL1201244::en3_A4:S;A6:S;A7:R;A10:R;A12:S;A14:R;A22:S;A24:R;A27:S;A29:S | CHEMBL1201244 | 3 | 1 | 3,081 | [
"\n RDKit 3D\n\n 91 95 0 0 0 0 0 0 0 0999 V2000\n -7.0125 3.1453 1.0547 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.6460 3.0137 1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2067 2.6348 2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8008 0.1276 0.9280 N ... |
CHEMBL1201368::en1_A3:R;A5:R;A10:S;A15:S;A20:S | CHEMBL1201368 | 1 | 4 | 3,082 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 4.4856 -0.2015 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4468 0.3655 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9309 -0.2623 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5635 -0.7368 -0.0776 C ... |
CHEMBL1201362::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201362 | 3 | 1 | 3,086 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.1185 -1.9629 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9579 -1.3098 -0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6865 -1.8712 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7884 -0.8034 0.0281 C ... |
CHEMBL1201368::en3_A3:R;A5:S;A10:S;A15:S;A20:S | CHEMBL1201368 | 3 | 3 | 3,087 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 6.0461 -1.1210 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9027 -1.6058 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8861 -0.2901 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7029 -0.5552 -0.1440 C ... |
CHEMBL1201365::en2_A1:S;A3:S;A18:S;A23:S;A27:S | CHEMBL1201365 | 2 | 5 | 3,090 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -0.5359 3.2259 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5167 1.5083 1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8624 1.2335 0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0863 -0.1721 0.3222 C ... |
CHEMBL1201365::en4_A1:S;A3:R;A18:R;A23:S;A27:S | CHEMBL1201365 | 4 | 5 | 3,095 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -0.1573 1.8559 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4287 0.7137 -0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7664 0.2181 0.3258 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6310 -0.6059 -0.6227 C ... |
CHEMBL1201373::en0_A2:S;A7:R;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1201373 | 0 | 4 | 3,100 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -6.0498 -2.5967 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9289 -3.0637 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4946 -2.4115 1.0894 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3678 -2.8383 2.1378 C ... |
CHEMBL1201362::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201362 | 1 | 1 | 3,104 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -4.1966 -1.9525 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3944 -0.8422 1.1162 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9872 -0.8444 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9500 -1.0814 0.5424 C ... |
CHEMBL1201377::en4_A4:S;A10:S;A11:S;A16:R | CHEMBL1201377 | 4 | 5 | 3,105 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -7.4215 -0.3558 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9809 0.6473 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7834 0.5723 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3304 0.5016 0.0145 C ... |
CHEMBL1201244::en4_A4:R;A6:R;A7:S;A10:R;A12:S;A14:R;A22:S;A24:R;A27:S;A29:S | CHEMBL1201244 | 4 | 1 | 3,110 | [
"\n RDKit 3D\n\n 91 95 0 0 0 0 0 0 0 0999 V2000\n -5.4430 1.1759 -4.1708 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.7003 -0.0560 -3.4492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4253 0.2590 -2.8837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3442 0.7419 -0.3274 N ... |
CHEMBL1201362::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201362 | 4 | 1 | 3,111 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.6289 2.2351 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4761 1.4709 -1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1994 2.0982 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2285 1.0080 -0.9855 C ... |
CHEMBL1201370::en3_A11:S;A13:S;A16:S;A20:R;A28:S;A30:S | CHEMBL1201370 | 3 | 6 | 3,112 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -6.8271 2.7327 1.5427 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2185 1.3580 1.2833 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.9993 0.5155 1.2020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4172 -0.6943 0.8556 C ... |
CHEMBL1201369::en1_A9:S;A11:R;A14:S;A18:R;A26:R;A28:S | CHEMBL1201369 | 1 | 6 | 3,118 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -2.4191 0.8611 3.8872 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0712 0.0221 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2214 -0.1686 3.3202 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0051 -0.8175 2.4109 C ... |
CHEMBL1201379::en2_A9:R;A10:R;A13:S;A27:R;A30:S | CHEMBL1201379 | 2 | 6 | 3,124 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 5.3837 2.5196 3.3113 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4875 1.7557 3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5529 2.5990 2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2902 0.4726 3.2152 C ... |
CHEMBL1201352::en4_A4:R;A6:R;A7:S;A10:R;A12:S;A17:R;A25:S;A27:R;A30:S;A32:S | CHEMBL1201352 | 4 | 1 | 3,130 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n -4.8047 -1.6210 4.0921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4873 -2.2276 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5778 -1.2257 3.0415 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.7522 -1.5326 0.4763 N ... |
CHEMBL1201369::en2_A9:R;A11:S;A14:S;A18:R;A26:R;A28:S | CHEMBL1201369 | 2 | 4 | 3,131 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -4.6338 3.0789 -1.4087 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6369 1.5255 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7242 1.1814 -1.5974 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8609 -0.2318 -1.5770 C ... |
CHEMBL1201384::en2_A5:S;A8:S;A11:S;A15:R | CHEMBL1201384 | 2 | 4 | 3,135 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -6.9437 2.3242 -0.8021 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6739 1.6133 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2968 0.4829 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0050 0.0140 -0.1854 C ... |
CHEMBL1201289::en1_A18:S;A19:R;A21:S;A23:S;A24:S;A28:S;A30:S;A37:S;A41:R | CHEMBL1201289 | 1 | 14 | 3,139 | [
"\n RDKit 3D\n\n107108 0 0 0 0 0 0 0 0999 V2000\n -12.8143 -0.1952 4.1287 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7428 -1.5560 4.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8284 -1.3340 2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5202 -1.6407 1.6502 C ... |
CHEMBL1201377::en2_A4:S;A10:R;A11:R;A16:R | CHEMBL1201377 | 2 | 3 | 3,153 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n 6.9426 2.8108 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5736 1.1645 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2888 0.7794 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9188 -0.7183 0.3435 C ... |
CHEMBL1201384::en3_A5:R;A8:S;A11:S;A15:R | CHEMBL1201384 | 3 | 5 | 3,156 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -6.3904 1.1620 -2.0232 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3584 0.5110 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9668 1.1129 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9998 0.5756 -0.3385 C ... |
CHEMBL1201289::en4_A18:R;A19:R;A21:R;A23:S;A24:S;A28:S;A30:S;A37:S;A41:R | CHEMBL1201289 | 4 | 15 | 3,161 | [
"\n RDKit 3D\n\n107108 0 0 0 0 0 0 0 0999 V2000\n 12.4342 0.6331 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9995 0.4876 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4869 0.0866 -2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0396 0.0770 -3.0413 C ... |
CHEMBL1201206::en2_A4:S;A6:R;A9:R;A10:S;A13:R;A15:R;A17:S;A26:R;A31:R;A34:S | CHEMBL1201206 | 2 | 8 | 3,176 | [
"\n RDKit 3D\n\n105108 0 0 0 0 0 0 0 0999 V2000\n 7.3676 1.5602 2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9644 1.1300 2.9924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2276 1.5233 3.8986 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7295 0.8943 1.7683 O ... |
CHEMBL1201369::en0_A9:R;A11:R;A14:S;A18:R;A26:R;A28:S | CHEMBL1201369 | 0 | 5 | 3,184 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -7.6560 -0.2764 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4149 -1.1915 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3989 -2.2109 0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2063 -3.0925 0.6330 C ... |
CHEMBL1201370::en0_A11:R;A13:R;A16:S;A20:R;A28:S;A30:S | CHEMBL1201370 | 0 | 4 | 3,189 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -7.1860 -1.9775 -0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8389 -1.8156 -0.0801 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.0624 -2.4014 0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7379 -2.0942 0.9492 C ... |
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