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 |
|---|---|---|---|---|---|
CHEMBL1908319::en1_A2:S;A6:R;A7:S;A20:S | CHEMBL1908319 | 1 | 1 | 11,032 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -5.1661 1.3945 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3056 0.5938 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4132 0.0295 -0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0779 -0.9791 -1.0463 O ... |
CHEMBL1908319::en2_A2:R;A6:S;A7:S;A20:S | CHEMBL1908319 | 2 | 1 | 11,033 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -3.7466 1.3321 2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5185 0.9387 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4098 0.9857 0.1422 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0436 1.9778 -0.5133 O ... |
CHEMBL1908306::en0_A13:S | CHEMBL1908306 | 0 | 14 | 11,034 | [
"\n RDKit 3D\n\n 76 77 0 0 0 0 0 0 0 0999 V2000\n 9.0135 -0.0827 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6207 -1.7157 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1371 -1.6125 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4364 -1.2901 0.0603 C ... |
CHEMBL1800807::en3_A27:S;A42:R | CHEMBL1800807 | 3 | 6 | 11,048 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -2.8612 -1.0437 4.2331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6325 -1.3726 2.9421 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3294 -0.3391 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2018 0.5383 2.5585 C ... |
CHEMBL1790497::en1_A2:R;A4:S;A8:R;A10:S;A12:S;A20:S;A31:S;A42:S | CHEMBL1790497 | 1 | 20 | 11,054 | [
"\n RDKit 3D\n\n142145 0 0 0 0 0 0 0 0999 V2000\n -8.3391 3.7551 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0085 2.7056 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1314 1.4943 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.0263 0.6370 -1.4956 C ... |
CHEMBL1908319::en3_A2:S;A6:S;A7:S;A20:S | CHEMBL1908319 | 3 | 1 | 11,074 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 5.1402 1.8158 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3332 0.8286 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3213 0.0534 -0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3537 -0.3307 -1.8921 O ... |
CHEMBL1908315::en0_A7:R;A11:S;A12:R;A17:R | CHEMBL1908315 | 0 | 4 | 11,075 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n 6.6226 -2.1393 -2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5687 -1.2230 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6870 0.1272 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3227 -0.3345 -1.8602 C ... |
CHEMBL1908319::en4_A2:R;A6:R;A7:R;A20:S | CHEMBL1908319 | 4 | 1 | 11,079 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.7343 1.9200 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0344 0.8205 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1874 -0.1248 -1.0574 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.9839 -1.3091 -0.6188 O ... |
CHEMBL1908315::en4_A7:R;A11:S;A12:S;A17:R | CHEMBL1908315 | 4 | 4 | 11,080 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n -8.1659 1.3406 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0656 -0.1876 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8346 -0.1267 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4425 0.0471 0.5669 C ... |
CHEMBL1823241::en2_A20:S;A21:S;A25:R;A27:S;A37:R;A46:S;A47:R;A51:R;A53:S;A63:R | CHEMBL1823241 | 2 | 20 | 11,084 | [
"\n RDKit 3D\n\n132143 0 0 0 0 0 0 0 0999 V2000\n 4.6066 1.9930 1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1241 1.6842 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8655 2.5846 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7615 1.5836 -0.1644 C ... |
CHEMBL1908323::en0_A8:S;A13:S;A14:S | CHEMBL1908323 | 0 | 1 | 11,104 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 5.3200 -0.5570 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1368 -1.2245 0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0835 -0.2331 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1412 0.8133 -0.9400 C ... |
CHEMBL1908321::en0_A9:S;A10:R;A14:S;A15:S;A20:R | CHEMBL1908321 | 0 | 1 | 11,105 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n 4.7356 0.9578 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5064 1.1069 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5567 0.4012 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8184 -0.9281 0.8121 C ... |
CHEMBL1908321::en1_A9:R;A10:R;A14:S;A15:S;A20:R | CHEMBL1908321 | 1 | 1 | 11,106 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n 4.9209 -0.1236 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7230 -0.8891 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6968 0.0816 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8469 1.4077 -0.2843 C ... |
CHEMBL1908315::en3_A7:S;A11:R;A12:R;A17:R | CHEMBL1908315 | 3 | 7 | 11,107 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n -4.0644 3.0817 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3809 1.6499 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3475 0.5995 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4951 -0.6695 0.6169 C ... |
CHEMBL1908321::en2_A9:S;A10:S;A14:S;A15:S;A20:R | CHEMBL1908321 | 2 | 1 | 11,114 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n 4.8278 -0.0221 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6244 0.2114 -0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5960 -0.0526 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7139 -1.0797 0.8407 C ... |
CHEMBL184618::en0_A2:S;A4:R;A6:R;A7:R;A9:S;A11:S;A12:S;A14:R;A17:S;A19:S;A21:R;A23:S;A26:S;A28:S;A30:S;A33:R;A36:S;A38:R;A40:R | CHEMBL184618 | 0 | 6 | 11,115 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n 3.1894 0.7136 -0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9613 -0.8080 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9268 -1.6771 -0.5470 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6106 -2.2120 0.7283 O ... |
CHEMBL1908321::en3_A9:R;A10:S;A14:S;A15:S;A20:R | CHEMBL1908321 | 3 | 1 | 11,121 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n 4.7682 -0.4627 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5527 -0.1685 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6412 -0.1821 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8824 -1.0222 0.6904 C ... |
CHEMBL1908315::en1_A7:S;A11:S;A12:R;A17:R | CHEMBL1908315 | 1 | 6 | 11,122 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n -7.5345 -2.2019 -2.7373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9717 -2.0245 -2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4643 -1.1895 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8672 -1.1258 -1.3048 C ... |
CHEMBL1908324::en0_A2:S;A6:R;A10:R;A15:S | CHEMBL1908324 | 0 | 2 | 11,128 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -3.1537 -1.8115 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5830 -1.2848 -0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0477 0.2560 -0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8344 1.0623 -1.1932 C ... |
CHEMBL1800807::en2_A27:R;A42:R | CHEMBL1800807 | 2 | 6 | 11,130 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -1.3301 -0.3981 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6265 -0.9542 2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2443 0.1984 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5465 1.4210 1.8571 C ... |
CHEMBL1908321::en4_A9:S;A10:R;A14:R;A15:S;A20:R | CHEMBL1908321 | 4 | 1 | 11,136 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n 4.8588 1.3433 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5965 1.4132 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7316 0.6123 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1334 -0.7563 0.4093 C ... |
CHEMBL1908326::en0_A1:S | CHEMBL1908326 | 0 | 1 | 11,137 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -1.9101 2.6723 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0710 2.5444 0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1242 1.8700 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1149 0.5565 0.4628 C ... |
CHEMBL1908323::en2_A8:S;A13:R;A14:S | CHEMBL1908323 | 2 | 1 | 11,138 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 5.4697 -0.9105 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2314 -1.4138 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2570 -0.4512 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4375 0.3758 -1.0329 C ... |
CHEMBL1908326::en1_A1:R | CHEMBL1908326 | 1 | 1 | 11,139 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -0.5423 -4.0048 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8088 -2.7881 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3770 -1.7464 0.4897 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3854 -0.5168 0.4195 C ... |
CHEMBL1800807::en0_A27:R;A42:S | CHEMBL1800807 | 0 | 6 | 11,140 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -2.0658 -1.5510 4.4429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0621 -1.8308 3.1428 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3046 -0.4856 2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4985 0.7219 2.9987 C ... |
CHEMBL1908315::en2_A7:R;A11:R;A12:R;A17:R | CHEMBL1908315 | 2 | 4 | 11,146 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n -1.9188 3.2717 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1270 2.4168 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8317 1.3055 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9946 0.7238 1.6845 C ... |
CHEMBL1908312::en4_A7:S;A16:S;A21:R;A24:S;A25:S;A27:S;A31:S;A33:R | CHEMBL1908312 | 4 | 7 | 11,150 | [
"\n RDKit 3D\n\n 78 78 0 0 0 0 0 0 0 0999 V2000\n 9.5134 -2.5856 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1676 -3.3016 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1546 -1.9881 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2054 -1.0233 -0.5632 C ... |
CHEMBL1908324::en1_A2:R;A6:R;A10:R;A15:S | CHEMBL1908324 | 1 | 3 | 11,157 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 4.4623 -2.5213 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0667 -2.2729 -1.0782 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7519 -1.5551 -1.1800 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8812 -2.1310 -0.1007 C ... |
CHEMBL1908324::en4_A2:S;A6:R;A10:S;A15:S | CHEMBL1908324 | 4 | 2 | 11,160 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.3922 2.6069 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1529 2.2435 -0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2804 1.3952 0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7214 1.7211 0.2071 C ... |
CHEMBL1908312::en1_A7:R;A16:S;A21:S;A24:S;A25:S;A27:S;A31:S;A33:R | CHEMBL1908312 | 1 | 9 | 11,162 | [
"\n RDKit 3D\n\n 78 78 0 0 0 0 0 0 0 0999 V2000\n 7.0963 -2.5374 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6820 -2.9557 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8725 -1.7824 -1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0772 -0.3627 -1.5645 C ... |
CHEMBL1908312::en3_A7:R;A16:R;A21:S;A24:S;A25:S;A27:S;A31:S;A33:R | CHEMBL1908312 | 3 | 7 | 11,171 | [
"\n RDKit 3D\n\n 78 78 0 0 0 0 0 0 0 0999 V2000\n 6.4198 3.5866 2.8574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2622 2.1473 2.5017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5569 1.5812 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3554 0.9062 1.9107 C ... |
CHEMBL1908314::en0_A4:R;A12:R;A14:R;A17:R;A19:R;A20:S;A22:S;A23:R;A29:R | CHEMBL1908314 | 0 | 2 | 11,178 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -2.9710 1.2236 3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1861 1.5104 2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4288 2.6870 2.4953 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3833 0.6506 1.1546 S ... |
CHEMBL1908312::en0_A7:S;A16:S;A21:S;A24:S;A25:S;A27:S;A31:S;A33:R | CHEMBL1908312 | 0 | 10 | 11,180 | [
"\n RDKit 3D\n\n 78 78 0 0 0 0 0 0 0 0999 V2000\n 0.4922 3.0811 -2.9463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0974 2.9698 -2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8613 2.1750 -3.6205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6982 0.6928 -3.2158 C ... |
CHEMBL1908324::en3_A2:R;A6:S;A10:R;A15:S | CHEMBL1908324 | 3 | 3 | 11,190 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 3.5899 -2.1656 -3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7138 -2.1855 -1.8669 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1264 -0.8052 -1.3035 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7019 -1.1322 -1.1258 C ... |
CHEMBL1908323::en1_A8:R;A13:S;A14:S | CHEMBL1908323 | 1 | 1 | 11,193 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 5.5605 -0.3662 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4439 -0.0090 0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3035 -0.2002 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1946 -1.3317 -1.0884 C ... |
CHEMBL1908314::en2_A4:R;A12:S;A14:R;A17:R;A19:R;A20:S;A22:S;A23:R;A29:R | CHEMBL1908314 | 2 | 2 | 11,194 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -2.7771 3.7850 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2507 2.7066 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3669 3.1856 3.4607 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3600 1.3413 1.9178 S ... |
CHEMBL1908322::en0_A3:R;A8:R;A9:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1908322 | 0 | 1 | 11,196 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 4.9770 0.4497 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8076 1.1012 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0520 1.4449 -0.2881 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2137 -0.1559 -0.0839 C ... |
CHEMBL1908322::en4_A3:R;A8:R;A9:R;A18:S;A20:S;A22:R;A25:S | CHEMBL1908322 | 4 | 1 | 11,197 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 3.9665 -2.7904 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4768 -2.2278 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8797 -1.2764 0.1941 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3808 0.4850 0.0437 C ... |
CHEMBL1908314::en3_A4:S;A12:S;A14:R;A17:R;A19:R;A20:S;A22:S;A23:R;A29:R | CHEMBL1908314 | 3 | 2 | 11,198 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n 1.3662 4.4928 -2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6308 2.8602 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0609 2.2016 -2.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2345 2.7005 -0.1947 S ... |
CHEMBL1908314::en4_A4:R;A12:R;A14:S;A17:R;A19:R;A20:S;A22:S;A23:R;A29:R | CHEMBL1908314 | 4 | 2 | 11,200 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -2.9202 3.9205 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4811 2.9963 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6779 3.6323 2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5817 1.5970 1.3723 S ... |
CHEMBL1908322::en1_A3:S;A8:R;A9:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1908322 | 1 | 1 | 11,202 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.2811 -1.9948 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9363 -1.7109 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9866 0.1848 0.6814 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5114 1.0219 0.1928 C ... |
CHEMBL184618::en4_A2:R;A4:R;A6:R;A7:R;A9:R;A11:R;A12:R;A14:R;A17:R;A19:S;A21:S;A23:S;A26:S;A28:R;A30:S;A33:S;A36:S;A38:S;A40:R | CHEMBL184618 | 4 | 3 | 11,203 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n 4.0799 -1.6602 2.5013 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3906 -1.0774 2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4304 -0.0600 1.1969 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.7632 1.0924 1.4238 O ... |
CHEMBL1908312::en2_A7:S;A16:R;A21:S;A24:S;A25:S;A27:S;A31:S;A33:R | CHEMBL1908312 | 2 | 8 | 11,206 | [
"\n RDKit 3D\n\n 78 78 0 0 0 0 0 0 0 0999 V2000\n 4.1461 3.7801 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7769 3.1336 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3866 2.7357 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2180 1.4076 -1.8210 C ... |
CHEMBL184618::en3_A2:R;A4:R;A6:R;A7:S;A9:R;A11:R;A12:R;A14:S;A17:R;A19:R;A21:R;A23:R;A26:S;A28:S;A30:S;A33:S;A36:R;A38:S;A40:S | CHEMBL184618 | 3 | 4 | 11,214 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n 3.0931 0.0377 -3.1639 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5164 0.3892 -3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2295 0.7539 -1.9080 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.2922 -0.5517 -1.2651 O ... |
CHEMBL1908324::en2_A2:S;A6:S;A10:R;A15:S | CHEMBL1908324 | 2 | 1 | 11,218 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -3.7541 1.8408 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7447 0.7957 1.6684 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9211 -0.3370 1.1927 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5133 -0.9746 0.6994 C ... |
CHEMBL1908329::en0_A7:S;A9:R;A11:R;A14:S;A20:S | CHEMBL1908329 | 0 | 1 | 11,219 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 5.9527 0.9209 -2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3668 1.3068 -1.1760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9832 2.6988 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1513 1.2038 -0.9651 C ... |
CHEMBL184618::en1_A2:S;A4:R;A6:R;A7:S;A9:R;A11:S;A12:S;A14:R;A17:R;A19:S;A21:S;A23:S;A26:S;A28:R;A30:R;A33:S;A36:S;A38:R;A40:R | CHEMBL184618 | 1 | 3 | 11,220 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n -2.8671 2.8875 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6384 2.4819 2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9323 2.2824 3.2114 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1567 0.8493 3.0752 O ... |
CHEMBL1835919::en0_A14:S;A17:S | CHEMBL1835919 | 0 | 2 | 11,223 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.7429 3.4106 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5405 2.2162 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7749 2.7963 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5967 1.8121 -0.2536 C ... |
CHEMBL1908329::en1_A7:R;A9:R;A11:R;A14:S;A20:S | CHEMBL1908329 | 1 | 1 | 11,225 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 6.0102 1.9242 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0445 1.3698 -1.1819 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1611 2.0689 -2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9567 1.0852 -0.7090 C ... |
CHEMBL1908329::en2_A7:S;A9:S;A11:R;A14:S;A20:S | CHEMBL1908329 | 2 | 1 | 11,226 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 6.0484 2.0616 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7904 0.9679 0.6667 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8418 0.8553 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5840 0.9074 0.3587 C ... |
CHEMBL1908329::en3_A7:R;A9:S;A11:R;A14:S;A20:S | CHEMBL1908329 | 3 | 1 | 11,227 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 6.1077 0.0415 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4178 0.0316 -0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1061 0.8146 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1585 0.2382 -0.1612 C ... |
CHEMBL1835919::en1_A14:R;A17:R | CHEMBL1835919 | 1 | 2 | 11,228 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -6.0485 2.0240 1.7122 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4730 0.8909 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7624 0.9107 1.1266 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2193 -0.0357 0.3490 C ... |
CHEMBL1908322::en3_A3:S;A8:S;A9:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1908322 | 3 | 1 | 11,230 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 4.3727 2.0020 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4936 0.5266 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1301 -0.7497 0.1949 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4913 -1.2388 -0.2762 C ... |
CHEMBL1908322::en2_A3:R;A8:S;A9:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1908322 | 2 | 1 | 11,231 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 4.4851 -2.9427 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4024 -1.7707 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6677 -1.2180 -0.4630 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5694 0.4976 0.1162 C ... |
CHEMBL1908314::en1_A4:S;A12:R;A14:R;A17:R;A19:R;A20:S;A22:S;A23:R;A29:R | CHEMBL1908314 | 1 | 1 | 11,232 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -2.1093 3.8725 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8606 3.3235 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7770 4.3315 -2.8010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5310 1.7787 -2.3539 S ... |
CHEMBL1908313::en0_A23:R;A28:R;A31:R;A33:R;A38:R;A40:S;A42:R;A44:S;A46:R | CHEMBL1908313 | 0 | 1 | 11,233 | [
"\n RDKit 3D\n\n112116 0 0 0 0 0 0 0 0999 V2000\n 3.8683 -1.9619 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7295 -1.3275 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4467 0.3032 -0.7682 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1566 1.1116 -1.7593 C ... |
CHEMBL1908313::en2_A23:R;A28:R;A31:R;A33:S;A38:S;A40:S;A42:R;A44:R;A46:R | CHEMBL1908313 | 2 | 1 | 11,234 | [
"\n RDKit 3D\n\n112116 0 0 0 0 0 0 0 0999 V2000\n 4.5976 0.3844 3.8336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1763 0.3123 3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7213 -0.1837 2.5642 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3321 -1.5871 2.6658 C ... |
CHEMBL1908313::en3_A23:S;A28:R;A31:S;A33:S;A38:R;A40:R;A42:R;A44:R;A46:R | CHEMBL1908313 | 3 | 1 | 11,235 | [
"\n RDKit 3D\n\n112116 0 0 0 0 0 0 0 0999 V2000\n 3.7701 0.5779 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3841 0.2112 -3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2165 -0.2816 -2.5600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9169 -1.7213 -2.5764 C ... |
CHEMBL184618::en2_A2:R;A4:S;A6:R;A7:S;A9:S;A11:S;A12:R;A14:R;A17:R;A19:R;A21:S;A23:R;A26:S;A28:R;A30:R;A33:R;A36:S;A38:R;A40:R | CHEMBL184618 | 2 | 4 | 11,236 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n 5.9079 1.1922 -0.6419 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4413 0.8963 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0378 1.6633 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3500 1.0169 -0.1011 O ... |
CHEMBL1908354::en3_A15:R;A19:S;A27:S | CHEMBL1908354 | 3 | 5 | 11,240 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 3.7769 1.7525 3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9734 0.3968 2.8386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0862 -0.2433 2.6051 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4944 -1.2428 1.7513 N ... |
CHEMBL1790497::en4_A2:S;A4:S;A8:S;A10:S;A12:S;A20:S;A31:S;A42:S | CHEMBL1790497 | 4 | 20 | 11,245 | [
"\n RDKit 3D\n\n142145 0 0 0 0 0 0 0 0999 V2000\n 7.2938 -0.3274 3.1416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6445 0.7894 3.4848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2925 1.1367 2.8168 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3388 0.1857 3.4642 C ... |
CHEMBL1908313::en4_A23:S;A28:R;A31:S;A33:R;A38:R;A40:S;A42:R;A44:S;A46:S | CHEMBL1908313 | 4 | 1 | 11,265 | [
"\n RDKit 3D\n\n112116 0 0 0 0 0 0 0 0999 V2000\n 3.0256 1.8327 2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 0.4651 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8841 -0.5325 2.3726 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4847 -1.4294 3.4065 C ... |
CHEMBL1908354::en1_A15:R;A19:R;A27:S | CHEMBL1908354 | 1 | 4 | 11,266 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.3604 -1.6454 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6214 -0.6532 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2816 0.4325 2.6089 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6183 1.3743 2.1265 N ... |
CHEMBL1908313::en1_A23:R;A28:R;A31:R;A33:R;A38:R;A40:R;A42:S;A44:R;A46:R | CHEMBL1908313 | 1 | 1 | 11,270 | [
"\n RDKit 3D\n\n112116 0 0 0 0 0 0 0 0999 V2000\n 2.4446 -2.0974 3.4551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4764 -1.4618 2.8392 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9167 0.1343 2.6644 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7984 1.0527 3.7218 C ... |
CHEMBL1908331::en3_A24:R;A30:R;A34:S;A39:S;A42:S;A43:S;A45:S;A49:S;A51:R | CHEMBL1908331 | 3 | 20 | 11,271 | [
"\n RDKit 3D\n\n140140 0 0 0 0 0 0 0 0999 V2000\n 14.9670 2.8137 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4473 2.2080 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6536 0.9066 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6040 0.3536 2.5719 C ... |
CHEMBL1908354::en0_A15:S;A19:R;A27:S | CHEMBL1908354 | 0 | 3 | 11,291 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.6389 -0.6648 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9744 -1.1640 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8494 -1.5405 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3856 -1.6748 0.7902 N ... |
CHEMBL1908331::en0_A24:S;A30:S;A34:S;A39:S;A42:S;A43:S;A45:S;A49:S;A51:R | CHEMBL1908331 | 0 | 20 | 11,294 | [
"\n RDKit 3D\n\n140140 0 0 0 0 0 0 0 0999 V2000\n 15.8473 3.9275 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8708 3.3330 3.0502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2573 2.6038 4.0685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6799 1.0881 3.8621 C ... |
CHEMBL1908331::en4_A24:S;A30:S;A34:R;A39:S;A42:S;A43:S;A45:S;A49:S;A51:R | CHEMBL1908331 | 4 | 20 | 11,314 | [
"\n RDKit 3D\n\n140140 0 0 0 0 0 0 0 0999 V2000\n 11.5550 -6.1431 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3146 -4.9323 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8502 -4.5466 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5725 -3.2146 -0.3182 C ... |
CHEMBL1908354::en4_A15:S;A19:R;A27:R | CHEMBL1908354 | 4 | 4 | 11,334 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.4121 2.7455 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7855 1.2704 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4063 1.0244 2.2866 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8554 -0.1665 2.2254 N ... |
CHEMBL1908332::en2_A9:R;A12:S;A13:S;A16:S;A23:R;A25:R;A28:S | CHEMBL1908332 | 2 | 2 | 11,338 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 3.9519 3.2450 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9295 2.1556 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3073 2.1063 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3561 1.0763 -0.8534 N ... |
CHEMBL1908329::en4_A7:S;A9:R;A11:S;A14:S;A20:S | CHEMBL1908329 | 4 | 1 | 11,340 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 5.5310 -0.9438 -2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9713 -1.8922 -1.0267 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8373 -2.5315 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8894 -1.2608 -0.5200 C ... |
CHEMBL1908332::en1_A9:S;A12:R;A13:S;A16:S;A23:R;A25:R;A28:S | CHEMBL1908332 | 1 | 2 | 11,341 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.5450 3.3426 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6332 2.1670 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0839 2.0647 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0627 1.1259 0.1909 N ... |
CHEMBL1790497::en2_A2:S;A4:R;A8:R;A10:S;A12:S;A20:S;A31:S;A42:S | CHEMBL1790497 | 2 | 20 | 11,343 | [
"\n RDKit 3D\n\n142145 0 0 0 0 0 0 0 0999 V2000\n 10.5612 0.5819 -2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3239 0.9289 -2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1268 0.3089 -2.3682 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.9951 0.7531 -3.1650 C ... |
CHEMBL1908331::en1_A24:R;A30:S;A34:S;A39:S;A42:S;A43:S;A45:S;A49:S;A51:R | CHEMBL1908331 | 1 | 20 | 11,363 | [
"\n RDKit 3D\n\n140140 0 0 0 0 0 0 0 0999 V2000\n 15.0495 3.1039 -3.9852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6971 2.4254 -3.7448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0705 3.0634 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8462 2.5094 -1.1732 C ... |
CHEMBL1908364::en0_A4:R | CHEMBL1908364 | 0 | 4 | 11,383 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.1002 3.9123 -1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4180 2.8077 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5220 2.5996 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3165 1.0497 0.4539 C ... |
CHEMBL1908332::en0_A9:R;A12:R;A13:S;A16:S;A23:R;A25:R;A28:S | CHEMBL1908332 | 0 | 2 | 11,387 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.3761 2.2590 -2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8341 2.4160 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1382 3.9719 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9972 1.5741 -0.2551 N ... |
CHEMBL1908364::en1_A4:S | CHEMBL1908364 | 1 | 2 | 11,389 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.8821 -3.1266 -1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9804 -2.6166 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8768 -2.1433 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3980 -1.7321 0.9322 C ... |
CHEMBL1908331::en2_A24:S;A30:R;A34:S;A39:S;A42:S;A43:S;A45:S;A49:S;A51:R | CHEMBL1908331 | 2 | 20 | 11,391 | [
"\n RDKit 3D\n\n140140 0 0 0 0 0 0 0 0999 V2000\n 17.3460 3.7020 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1531 3.0528 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6579 1.9571 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4526 1.4710 1.2413 C ... |
CHEMBL1908354::en2_A15:S;A19:S;A27:S | CHEMBL1908354 | 2 | 5 | 11,411 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 6.4584 -1.8067 2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9418 -1.2375 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3747 -1.5354 0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0218 -0.7065 -0.2544 N ... |
CHEMBL1908370::en0_A6:S;A11:R | CHEMBL1908370 | 0 | 2 | 11,416 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -0.6743 -3.0029 -0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6951 -2.0720 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6983 -0.4818 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5864 0.0178 0.9416 C ... |
CHEMBL1908370::en1_A6:R;A11:R | CHEMBL1908370 | 1 | 1 | 11,418 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -0.4596 -2.6294 -1.0367 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6338 -1.7754 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8028 -0.2680 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4229 0.2898 0.5709 C ... |
CHEMBL1908332::en4_A9:R;A12:R;A13:R;A16:S;A23:R;A25:R;A28:S | CHEMBL1908332 | 4 | 2 | 11,419 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 6.8034 1.5900 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3557 -0.0119 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0859 -0.0042 -3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2668 -0.0366 -0.7960 N ... |
CHEMBL1908370::en2_A6:S;A11:S | CHEMBL1908370 | 2 | 1 | 11,421 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -0.0438 -2.0244 1.6184 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2892 -1.3502 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6119 -0.0639 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3672 0.5441 -0.5549 C ... |
CHEMBL1908370::en3_A6:R;A11:S | CHEMBL1908370 | 3 | 1 | 11,422 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 0.0604 -2.1457 1.6953 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2838 -1.4994 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5376 -0.1883 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4585 0.4318 -0.4926 C ... |
CHEMBL1790497::en0_A2:S;A4:S;A8:R;A10:S;A12:S;A20:S;A31:S;A42:S | CHEMBL1790497 | 0 | 20 | 11,423 | [
"\n RDKit 3D\n\n142145 0 0 0 0 0 0 0 0999 V2000\n 6.9565 2.8906 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6290 1.4398 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0282 1.7209 -1.8082 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.1473 2.5721 -2.5897 C ... |
CHEMBL1908332::en3_A9:S;A12:S;A13:S;A16:S;A23:R;A25:R;A28:S | CHEMBL1908332 | 3 | 3 | 11,443 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.6673 -0.7423 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2778 0.1554 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6266 1.5079 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4960 -0.2396 0.6606 N ... |
CHEMBL1908372::en0_A9:S;A13:S;A34:R;A35:S | CHEMBL1908372 | 0 | 8 | 11,446 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -3.9997 3.2528 -4.0502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6926 2.1458 -4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1176 2.0505 -2.7398 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6169 0.9478 -1.9643 C ... |
CHEMBL1908372::en4_A9:S;A13:S;A34:S;A35:S | CHEMBL1908372 | 4 | 5 | 11,454 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 7.4401 -1.3031 4.6835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5787 -1.7994 3.2926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4810 -1.0083 2.5792 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5809 0.3575 2.2255 C ... |
CHEMBL1908841::en1_A10:R;A20:R | CHEMBL1908841 | 1 | 4 | 11,459 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 6.5791 3.6897 -1.4035 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2472 2.2311 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3539 1.5141 -1.8845 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0859 0.1664 -1.6213 C ... |
CHEMBL1908363::en0_A2:R;A6:R;A7:R;A10:R;A22:S;A24:R;A27:S | CHEMBL1908363 | 0 | 1 | 11,463 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -5.8324 2.6773 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1244 1.4628 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3705 0.4319 1.2010 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2213 -0.5351 1.7221 O ... |
CHEMBL1908363::en4_A2:R;A6:R;A7:S;A10:R;A22:S;A24:R;A27:S | CHEMBL1908363 | 4 | 1 | 11,464 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -4.0374 2.8518 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2685 1.6334 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7022 0.6465 -0.4720 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7465 0.1595 -1.1921 O ... |
CHEMBL1908372::en3_A9:R;A13:R;A34:R;A35:S | CHEMBL1908372 | 3 | 5 | 11,465 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -8.1541 -0.1863 -3.4297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2814 0.8157 -2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4527 0.6952 -1.6507 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2081 -0.1866 -1.8217 C ... |
CHEMBL1908363::en3_A2:S;A6:S;A7:R;A10:R;A22:S;A24:R;A27:S | CHEMBL1908363 | 3 | 1 | 11,470 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -6.8134 -0.9284 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6373 -1.1198 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2686 -1.0167 0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4519 -2.0432 1.2523 O ... |
CHEMBL1908372::en1_A9:R;A13:S;A34:R;A35:S | CHEMBL1908372 | 1 | 6 | 11,471 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 9.1937 0.7186 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4113 -0.6841 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0611 -0.2639 -1.4335 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3233 0.6322 -2.1740 C ... |
CHEMBL1908841::en0_A10:S;A20:R | CHEMBL1908841 | 0 | 3 | 11,477 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -10.1158 -0.2393 -1.2544 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8192 -0.1457 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5349 1.2381 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1989 1.5615 0.3043 C ... |
CHEMBL1908373::en2_A7:R;A9:S;A11:R;A14:S;A20:R | CHEMBL1908373 | 2 | 1 | 11,480 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 6.6046 -1.6303 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6909 -1.6257 -0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9361 -2.0279 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5361 -1.0510 0.1433 C ... |
CHEMBL1908373::en1_A7:R;A9:R;A11:R;A14:S;A20:S | CHEMBL1908373 | 1 | 1 | 11,481 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 5.8233 -2.1385 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6343 -1.8853 3.0238 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5983 -1.2534 4.3993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7914 -1.2613 2.1293 C ... |
CHEMBL1908373::en3_A7:R;A9:S;A11:R;A14:S;A20:S | CHEMBL1908373 | 3 | 1 | 11,482 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 6.4638 2.2563 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8367 1.0733 -0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4083 0.9358 -2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6175 1.0219 -0.4547 C ... |
CHEMBL1908373::en4_A7:S;A9:R;A11:S;A14:S;A20:S | CHEMBL1908373 | 4 | 1 | 11,483 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 6.1059 2.3049 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2380 1.9936 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7831 2.2773 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1579 1.5219 -0.2421 C ... |
CHEMBL1908841::en3_A10:R;A20:S | CHEMBL1908841 | 3 | 3 | 11,484 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 9.5819 -1.1275 -0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3741 -1.0837 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9509 -1.3728 1.0116 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7689 -1.1003 1.4798 C ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.