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 |
|---|---|---|---|---|---|
CHEMBL258734::en4_A8:R;A16:S;A18:R;A31:S;A33:S | CHEMBL258734 | 4 | 4 | 25,149 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n -4.8588 3.0156 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9927 2.7799 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1715 4.2912 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2815 1.7482 -1.2746 C ... |
CHEMBL261514::en2_A1:S;A7:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL261514 | 2 | 1 | 25,153 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.1308 -0.0147 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0682 -0.4465 0.8402 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9526 -1.4470 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5339 -1.4828 -0.9790 C ... |
CHEMBL261514::en0_A1:S;A7:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL261514 | 0 | 1 | 25,154 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.3590 0.5474 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0424 -0.4267 0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7639 -1.5762 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3642 -1.5144 0.3287 C ... |
CHEMBL258918::en2_A1:R;A6:R;A9:S;A10:S;A13:S;A15:R;A19:S;A20:R | CHEMBL258918 | 2 | 1 | 25,155 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.6401 -1.0439 -2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8980 -0.6793 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1996 -1.5804 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7972 -1.0345 1.7804 C ... |
CHEMBL261514::en4_A1:S;A7:S;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL261514 | 4 | 1 | 25,156 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.4111 -1.7936 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1909 -0.4680 0.6271 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9820 0.1788 1.8592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3923 0.3821 1.5821 C ... |
CHEMBL263881::en0_A7:R;A20:S | CHEMBL263881 | 0 | 2 | 25,157 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.1861 1.2547 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0672 -0.2355 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8994 -0.0730 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4049 -0.3613 -0.0130 C ... |
CHEMBL263881::en1_A7:S;A20:S | CHEMBL263881 | 1 | 2 | 25,159 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.2788 -1.8344 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5066 -0.6803 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3517 0.2682 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4079 1.0460 0.7422 C ... |
CHEMBL263881::en3_A7:S;A20:R | CHEMBL263881 | 3 | 2 | 25,161 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.4941 -1.5362 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2618 -1.8418 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0854 -0.4432 -0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9715 -0.3146 -1.5309 C ... |
CHEMBL261514::en3_A1:R;A7:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL261514 | 3 | 1 | 25,163 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.6735 1.2748 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3743 0.6650 -1.3492 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7624 2.0838 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3471 2.1857 -3.5144 C ... |
CHEMBL266497::en1_A5:S | CHEMBL266497 | 1 | 1 | 25,164 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -3.0941 -2.7346 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3984 -2.0523 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2346 -1.6615 -0.8496 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4092 -0.6099 -1.1916 C ... |
CHEMBL266510::en0_A9:S | CHEMBL266510 | 0 | 2 | 25,165 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -4.3261 2.0593 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9326 1.4329 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7197 0.6209 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6557 -0.1196 0.7241 C ... |
CHEMBL260538::en1_A4:S;A10:R;A11:R;A22:R;A33:S | CHEMBL260538 | 1 | 1 | 25,167 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -3.7681 -4.7991 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0865 -3.7966 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1565 -3.6196 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6063 -2.5010 1.1411 O ... |
CHEMBL266497::en0_A5:R | CHEMBL266497 | 0 | 1 | 25,168 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -3.3530 1.5715 1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6058 0.8914 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6690 1.4176 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7149 0.6769 -0.9473 C ... |
CHEMBL266510::en1_A9:R | CHEMBL266510 | 1 | 2 | 25,169 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -2.6636 2.3602 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8521 1.0254 1.5246 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3124 0.4662 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3422 0.7622 -0.2415 C ... |
CHEMBL261772::en3_A9:S;A13:R;A15:S;A29:R;A37:R | CHEMBL261772 | 3 | 5 | 25,171 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 3.4328 -3.3814 0.2525 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.1786 -2.5806 -0.1297 C 0 0 0 0 0 2 0 0 0 0 0 0\n 5.4918 -0.3889 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6906 -0.7117 0.5492 C ... |
CHEMBL267044::en1_A6:S | CHEMBL267044 | 1 | 2 | 25,176 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -6.2083 -0.3786 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6046 -0.4883 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9324 -0.1803 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9922 1.0503 -0.7116 C ... |
CHEMBL261514::en1_A1:R;A7:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL261514 | 1 | 1 | 25,178 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.4177 1.4152 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0778 0.4652 0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4415 1.5208 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0011 1.3983 -0.9999 C ... |
CHEMBL266349::en0_A11:S;A17:R | CHEMBL266349 | 0 | 7 | 25,179 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 7.5839 -1.0333 -0.9464 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3895 -0.0440 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4423 1.0347 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1363 0.6776 -0.2718 C ... |
CHEMBL261772::en1_A17:R;A19:R;A30:S;A32:R;A43:R;A45:S | CHEMBL261772 | 1 | 1 | 25,186 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -3.3693 -1.2366 -2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3218 -1.1636 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5464 -0.5951 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5904 -1.4626 -0.4555 C ... |
CHEMBL267044::en0_A6:R | CHEMBL267044 | 0 | 3 | 25,187 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -5.8297 0.5152 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3121 -0.1198 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9484 0.3541 0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4754 -0.6356 -0.7023 C ... |
CHEMBL266349::en1_A11:R;A17:R | CHEMBL266349 | 1 | 6 | 25,190 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 5.5775 0.5018 4.0338 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4882 0.2498 3.6521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4506 0.4716 4.4952 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2685 0.4449 2.1943 C ... |
CHEMBL266349::en2_A11:S;A17:S | CHEMBL266349 | 2 | 9 | 25,196 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 7.0805 -2.4434 1.7632 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6806 -2.3788 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9856 -2.9940 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9554 -1.0159 0.3805 C ... |
CHEMBL244243::en0_A1:S;A5:S;A24:R;A30:S;A37:S | CHEMBL244243 | 0 | 17 | 25,205 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -0.6107 5.3327 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2951 4.1475 -0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5532 3.1116 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1987 2.4711 1.2265 C ... |
CHEMBL266979::en2_A4:S;A10:R;A11:R;A16:R | CHEMBL266979 | 2 | 4 | 25,222 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n -7.8112 -2.6603 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7394 -2.9052 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3459 -2.0821 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3048 -0.5970 -0.1916 C ... |
CHEMBL266349::en3_A11:R;A17:S | CHEMBL266349 | 3 | 9 | 25,226 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 4.7521 4.1676 -0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8236 3.4276 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8326 4.2906 1.1175 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8532 2.1304 0.4621 C ... |
CHEMBL244243::en1_A1:R;A5:S;A24:R;A30:S;A37:S | CHEMBL244243 | 1 | 13 | 25,235 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -1.2332 2.9769 3.8833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5655 3.0445 2.6003 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9595 2.2423 1.6651 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0929 1.1970 1.2387 C ... |
CHEMBL266979::en3_A4:R;A10:R;A11:R;A16:R | CHEMBL266979 | 3 | 6 | 25,248 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n -8.5622 0.7897 -2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2675 -0.3287 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8942 0.1019 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6345 -0.4945 -1.4788 C ... |
CHEMBL267227::en1_A16:S;A22:R | CHEMBL267227 | 1 | 1 | 25,254 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 7.6590 0.4938 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2733 -0.0338 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5952 -0.0885 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2157 -0.5333 0.3431 C ... |
CHEMBL266979::en0_A4:S;A10:S;A11:R;A16:R | CHEMBL266979 | 0 | 2 | 25,255 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n -5.8507 3.1155 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5822 2.2068 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8654 1.0633 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2760 1.0872 0.5921 C ... |
CHEMBL267227::en2_A16:R;A22:S | CHEMBL267227 | 2 | 1 | 25,257 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 6.1941 -1.6339 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8448 -1.9137 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8373 -1.3573 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9465 0.0558 1.4597 C ... |
CHEMBL267227::en0_A16:R;A22:R | CHEMBL267227 | 0 | 1 | 25,258 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 6.4075 0.8677 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3576 -0.6280 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5201 -1.4567 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1606 -1.0629 -0.4701 C ... |
CHEMBL267227::en3_A16:S;A22:S | CHEMBL267227 | 3 | 1 | 25,259 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 7.4356 -0.5409 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0011 -0.7844 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3854 0.3737 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9458 0.2721 -0.2966 C ... |
CHEMBL266979::en1_A4:R;A10:S;A11:R;A16:R | CHEMBL266979 | 1 | 7 | 25,260 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n 7.3887 0.2686 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1118 0.3491 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0356 -0.3434 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6309 0.0510 -0.5583 C ... |
CHEMBL244243::en3_A1:R;A5:R;A24:R;A30:S;A37:S | CHEMBL244243 | 3 | 15 | 25,267 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n 0.4476 5.4030 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1544 4.2303 -2.2275 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2614 3.1601 -1.5938 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0982 1.9637 -2.2726 C ... |
CHEMBL261772::en4_A9:S;A12:R;A13:R;A15:S;A23:R;A29:S;A30:R;A32:R;A34:R;A36:R;A37:S;A38:S;A43:R | CHEMBL261772 | 4 | 1 | 25,282 | [
"\n RDKit 3D\n\n 74 82 0 0 0 0 0 0 0 0999 V2000\n 1.5050 -1.2283 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2964 -0.2065 -1.1516 C 0 0 0 0 0 3 0 0 0 0 0 0\n 3.6926 0.0433 -1.0170 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.6715 -0.5770 -1.9795 C ... |
CHEMBL266979::en4_A4:S;A10:S;A11:S;A16:R | CHEMBL266979 | 4 | 6 | 25,283 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n 6.3998 0.9828 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2869 1.6354 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8052 1.5388 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3160 0.0957 -0.0889 C ... |
CHEMBL256105::en1_A2:S;A3:R;A5:S;A6:R;A8:R;A12:S;A15:R;A18:R;A22:R;A23:R;A27:R;A29:R;A31:S;A33:S;A34:R;A36:R;A39:S | CHEMBL256105 | 1 | 4 | 25,289 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n 0.5995 -2.5666 -2.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0529 -3.3465 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8715 -2.0754 -0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9360 -1.5803 -1.2724 C ... |
CHEMBL256105::en3_A2:S;A3:R;A5:S;A6:R;A8:S;A12:R;A15:R;A18:R;A22:R;A23:S;A27:S;A29:S;A31:S;A33:S;A34:R;A36:S;A39:S | CHEMBL256105 | 3 | 3 | 25,293 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n 1.7259 0.7425 2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8469 -0.6288 2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8396 -1.2900 1.2721 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0380 -2.4049 1.3194 C ... |
CHEMBL256105::en4_A2:R;A3:R;A5:R;A6:S;A8:R;A12:S;A15:R;A18:S;A22:S;A23:R;A27:R;A29:R;A31:R;A33:R;A34:R;A36:S;A39:S | CHEMBL256105 | 4 | 3 | 25,296 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n 1.5582 -3.3444 2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0499 -2.3465 2.9166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1213 -0.8068 2.1247 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6053 -0.2514 1.8267 C ... |
CHEMBL267723::en0_A6:R | CHEMBL267723 | 0 | 2 | 25,299 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 4.9423 -1.4151 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6926 -1.3454 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2177 0.1949 -0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9378 1.2231 0.1269 C ... |
CHEMBL267723::en1_A6:S | CHEMBL267723 | 1 | 3 | 25,301 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -2.0759 1.8928 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3296 1.2262 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2918 -0.0148 0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4843 -0.6226 0.7689 C ... |
CHEMBL266125::en0_A14:R | CHEMBL266125 | 0 | 14 | 25,304 | [
"\n RDKit 3D\n\n 94 99 0 0 0 0 0 0 0 0999 V2000\n 6.7852 4.0023 4.5788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2923 2.6432 3.9374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1075 1.6460 4.6029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6714 0.5123 3.9578 C ... |
CHEMBL267431::en1_A3:R;A8:R;A9:S;A20:S;A31:S | CHEMBL267431 | 1 | 1 | 25,318 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -5.8367 2.3591 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6127 1.3293 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5952 0.5470 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0422 1.0194 0.0623 C ... |
CHEMBL267495::en3_A11:S;A14:S;A16:S;A25:R;A33:S | CHEMBL267495 | 3 | 1 | 25,319 | [
"\n RDKit 3D\n\n 67 73 0 0 0 0 0 0 0 0999 V2000\n 2.6256 1.2058 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4138 0.5658 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3918 0.5164 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1796 0.2474 1.8536 O ... |
CHEMBL266125::en1_A14:S | CHEMBL266125 | 1 | 15 | 25,320 | [
"\n RDKit 3D\n\n 94 99 0 0 0 0 0 0 0 0999 V2000\n -6.7544 2.5036 5.4847 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3122 1.8001 4.2247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9490 2.5373 3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5853 2.0632 1.8256 C ... |
CHEMBL267431::en0_A3:S;A8:R;A9:R;A20:R;A31:S | CHEMBL267431 | 0 | 1 | 25,335 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -5.4981 2.7944 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3603 1.8234 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2151 1.9065 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0527 0.4807 0.6256 C ... |
CHEMBL267431::en3_A3:R;A8:S;A9:S;A20:S;A31:S | CHEMBL267431 | 3 | 1 | 25,336 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -2.8198 -3.6351 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9656 -3.4630 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8783 -2.2160 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2467 -0.8230 0.2868 C ... |
CHEMBL261772::en2_A12:S;A13:R;A15:R;A23:R;A25:R;A29:R;A30:S;A32:S;A36:S;A37:R;A38:S;A45:R | CHEMBL261772 | 2 | 1 | 25,337 | [
"\n RDKit 3D\n\n 74 81 0 0 0 0 0 0 0 0999 V2000\n 3.2843 0.6012 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2784 -0.1544 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5473 0.0428 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9009 -0.2351 1.6579 C ... |
CHEMBL261772::en0_A1:R;A12:S;A13:S;A15:S;A19:R;A23:R;A25:S;A29:S;A30:S;A32:S;A34:R;A37:R;A38:S;A45:S | CHEMBL261772 | 0 | 1 | 25,338 | [
"\n RDKit 3D\n\n 74 82 0 0 0 0 0 0 0 0999 V2000\n 2.7695 -2.0884 -2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4324 -1.1687 -1.7015 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0619 0.2554 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2886 -0.5527 -0.2499 C ... |
CHEMBL267495::en0_A11:R;A14:R;A16:S;A25:R;A33:S | CHEMBL267495 | 0 | 1 | 25,339 | [
"\n RDKit 3D\n\n 67 73 0 0 0 0 0 0 0 0999 V2000\n 3.1512 -1.3014 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6364 -0.2076 0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3577 1.0754 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8750 2.0816 -0.2517 O ... |
CHEMBL256105::en0_A2:R;A3:S;A5:S;A6:R;A8:S;A12:S;A15:R;A18:S;A22:R;A23:S;A27:R;A29:R;A31:S;A33:S;A34:R;A36:R;A39:S | CHEMBL256105 | 0 | 3 | 25,340 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n -1.4555 -2.1113 3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0596 -3.0121 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3660 -1.9446 1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8008 -1.7434 0.8504 C ... |
CHEMBL267495::en1_A11:S;A14:R;A16:S;A25:R;A33:S | CHEMBL267495 | 1 | 2 | 25,343 | [
"\n RDKit 3D\n\n 67 73 0 0 0 0 0 0 0 0999 V2000\n 3.3317 -1.4733 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6995 -0.4292 0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2081 0.8319 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5777 1.6844 -1.0037 O ... |
CHEMBL267225::en3_A1:S;A2:S;A6:S;A10:R;A15:R;A16:S;A20:R;A22:S;A27:R;A30:S;A32:S | CHEMBL267225 | 3 | 1 | 25,345 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n 3.2540 0.4294 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5799 -0.9116 -1.1650 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.0572 -0.8828 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.0588 -1.1196 -1.9653 C ... |
CHEMBL244243::en2_A1:S;A5:R;A24:R;A30:S;A37:S | CHEMBL244243 | 2 | 12 | 25,346 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -2.6049 4.0801 2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0526 3.0559 1.4893 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8725 2.7352 0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3582 1.4295 0.8783 C ... |
CHEMBL267225::en1_A1:S;A2:S;A6:R;A10:S;A15:S;A16:R;A20:R;A22:R;A27:R;A30:R;A32:S | CHEMBL267225 | 1 | 1 | 25,358 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -4.1899 -1.5116 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0585 -1.6055 -0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.3378 -1.0708 -0.7335 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.4877 -1.5212 0.0843 C ... |
CHEMBL267431::en2_A3:S;A8:S;A9:R;A20:R;A31:S | CHEMBL267431 | 2 | 1 | 25,359 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -5.6187 2.3045 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6564 1.0667 1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3549 1.3185 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2486 0.8868 -0.3976 C ... |
CHEMBL267225::en0_A1:R;A2:R;A6:S;A10:S;A15:R;A16:S;A20:S;A22:R;A27:S;A30:R;A32:R | CHEMBL267225 | 0 | 1 | 25,360 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.0349 2.6764 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8114 1.6112 0.7472 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1560 1.5211 1.2840 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0442 0.6452 2.5794 C ... |
CHEMBL269446::en1_A15:R | CHEMBL269446 | 1 | 4 | 25,361 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -1.5701 1.1785 -3.5157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7804 1.8597 -2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5661 1.4607 -0.8878 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5127 0.4411 -0.5518 C ... |
CHEMBL256105::en2_A2:R;A3:S;A5:R;A6:S;A8:S;A12:R;A15:R;A18:R;A22:R;A23:R;A27:R;A29:R;A31:R;A33:R;A34:S;A36:R;A39:S | CHEMBL256105 | 2 | 3 | 25,365 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n -1.1069 -2.3130 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8420 -1.8240 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9078 -0.0642 -1.1612 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0992 0.3170 -1.9235 C ... |
CHEMBL267431::en4_A3:S;A8:R;A9:R;A20:S;A31:S | CHEMBL267431 | 4 | 1 | 25,368 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -2.6035 3.5436 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6487 2.5722 0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2893 1.5746 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2886 0.7051 -0.5545 C ... |
CHEMBL269446::en0_A15:S | CHEMBL269446 | 0 | 6 | 25,369 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -0.1525 -2.1598 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5629 -1.4238 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1226 -0.0038 -0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0019 -0.1396 0.8528 C ... |
CHEMBL254219::en0_A1:S;A3:S;A5:R;A6:S;A9:S;A11:S;A12:R;A15:S;A17:R;A20:R;A22:S;A25:R;A26:S;A29:R;A31:S;A40:R;A44:R;A47:R;A50:S;A52:R | CHEMBL254219 | 0 | 6 | 25,375 | [
"\n RDKit 3D\n\n118125 0 0 0 0 0 0 0 0999 V2000\n 10.4431 -0.6652 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4587 -1.7762 -1.0971 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.4948 -1.1728 -0.1588 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8534 -0.0076 0.5221 C ... |
CHEMBL269864::en2_A10:R;A13:R | CHEMBL269864 | 2 | 2 | 25,381 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -5.6601 1.2465 -0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5285 0.7855 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0816 1.7208 1.2962 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8421 1.4467 1.9775 C ... |
CHEMBL261814::en2_A2:R;A3:S;A5:R;A6:S;A8:S;A12:R;A15:R;A18:R;A22:R;A23:R;A27:R;A29:R;A31:R;A33:R;A34:S;A36:R;A39:S | CHEMBL261814 | 2 | 2 | 25,383 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n 0.6008 -1.8946 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1746 -1.6203 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6768 -0.0067 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2635 0.1050 -0.3633 C ... |
CHEMBL267495::en2_A11:R;A14:S;A16:S;A25:R;A33:S | CHEMBL267495 | 2 | 2 | 25,385 | [
"\n RDKit 3D\n\n 67 73 0 0 0 0 0 0 0 0999 V2000\n 2.9040 -1.2441 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4628 -0.1804 0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2681 1.0765 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8557 2.0888 -0.3723 O ... |
CHEMBL269864::en1_A10:S;A13:S | CHEMBL269864 | 1 | 2 | 25,387 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 5.5545 -0.8173 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6412 -0.4539 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6258 0.3391 -1.0133 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6282 0.9508 -1.5357 C ... |
CHEMBL269864::en0_A10:R;A13:S | CHEMBL269864 | 0 | 2 | 25,389 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -5.9362 -0.1134 0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7684 -0.1152 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5167 1.2189 -0.5033 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2513 1.4657 -1.1268 C ... |
CHEMBL267225::en2_A1:R;A2:R;A6:S;A10:S;A15:R;A16:S;A20:R;A22:R;A27:S;A30:R;A32:R | CHEMBL267225 | 2 | 1 | 25,391 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -4.2643 0.1698 2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8467 0.8870 1.2550 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9620 2.0035 0.8493 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4650 2.7172 2.0250 C ... |
CHEMBL267225::en4_A1:S;A2:S;A6:S;A10:R;A15:S;A16:R;A20:S;A22:R;A27:S;A30:S;A32:R | CHEMBL267225 | 4 | 1 | 25,392 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.7393 2.6885 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9905 1.0567 0.3707 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.4854 0.9455 0.1141 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.2921 2.1034 -0.2372 C ... |
CHEMBL269864::en3_A10:S;A13:R | CHEMBL269864 | 3 | 2 | 25,393 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 5.2867 -1.2028 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2705 -1.2317 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7538 -1.9332 1.1391 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6124 -1.8420 1.7223 C ... |
CHEMBL254219::en4_A1:R;A3:S;A5:R;A6:R;A9:R;A11:R;A12:S;A15:S;A17:S;A20:R;A22:S;A25:R;A26:S;A29:S;A31:S;A40:S;A44:S;A47:S;A50:S;A52:R | CHEMBL254219 | 4 | 7 | 25,395 | [
"\n RDKit 3D\n\n118125 0 0 0 0 0 0 0 0999 V2000\n 10.6489 -1.0032 3.2991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7389 -1.6176 1.9396 C 0 0 1 0 0 0 0 0 0 0 0 0\n 9.9660 -0.4612 1.2352 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2130 -0.5263 -0.1669 C ... |
CHEMBL254219::en1_A1:S;A3:S;A5:R;A6:S;A9:S;A11:R;A12:R;A15:R;A17:R;A20:R;A22:R;A25:R;A26:S;A29:R;A31:S;A40:S;A44:R;A47:S;A50:R;A52:R | CHEMBL254219 | 1 | 7 | 25,402 | [
"\n RDKit 3D\n\n118125 0 0 0 0 0 0 0 0999 V2000\n -9.4203 -2.3847 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9248 -1.4376 1.1266 C 0 0 2 0 0 0 0 0 0 0 0 0\n -9.7111 -0.0137 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8912 1.1032 1.1004 C ... |
CHEMBL254219::en2_A1:S;A3:R;A5:R;A6:S;A9:R;A11:S;A12:R;A15:R;A17:R;A20:S;A22:S;A25:R;A26:R;A29:R;A31:R;A40:S;A44:R;A47:S;A50:S;A52:R | CHEMBL254219 | 2 | 6 | 25,409 | [
"\n RDKit 3D\n\n118125 0 0 0 0 0 0 0 0999 V2000\n -10.6802 1.4095 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7777 0.5393 1.1132 C 0 0 2 0 0 0 0 0 0 0 0 0\n -9.4558 0.5633 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4094 -0.1701 -0.6783 C ... |
CHEMBL254219::en3_A1:R;A3:S;A5:S;A6:R;A9:S;A11:R;A12:S;A15:S;A17:R;A20:R;A22:S;A25:S;A26:R;A29:S;A31:R;A40:R;A44:R;A47:R;A50:R;A52:R | CHEMBL254219 | 3 | 4 | 25,415 | [
"\n RDKit 3D\n\n118125 0 0 0 0 0 0 0 0999 V2000\n 11.2026 -1.8987 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1311 -0.7512 -0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0\n 9.7789 -0.2088 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6078 1.0526 -0.3156 C ... |
CHEMBL261814::en3_A2:S;A3:R;A5:S;A6:R;A8:S;A12:R;A15:R;A18:R;A22:R;A23:S;A27:S;A29:S;A31:S;A33:S;A34:R;A36:S;A39:S | CHEMBL261814 | 3 | 4 | 25,419 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n 4.1742 1.1101 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3569 1.6884 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0524 1.2228 0.8604 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3071 0.0969 -0.2334 C ... |
CHEMBL263886::en4_A2:S;A6:R;A10:R;A12:R;A14:R;A16:R;A19:R;A23:R;A25:R;A28:S;A35:R;A37:S;A57:S | CHEMBL263886 | 4 | 4 | 25,423 | [
"\n RDKit 3D\n\n124128 0 0 0 0 0 0 0 0999 V2000\n 1.3342 -5.5757 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0822 -4.5983 2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7082 -2.9682 1.6719 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3580 -2.9025 1.7976 O ... |
CHEMBL269277::en0_A3:R;A6:S;A12:R;A14:R;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL269277 | 0 | 1 | 25,427 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -4.5772 1.4184 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5699 0.2248 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2567 -0.8255 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9330 0.5935 0.0064 C ... |
CHEMBL261814::en4_A2:R;A3:R;A5:R;A6:S;A8:R;A12:S;A15:R;A18:S;A22:S;A23:R;A27:R;A29:R;A31:R;A33:R;A34:R;A36:S;A39:S | CHEMBL261814 | 4 | 4 | 25,428 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n 2.9394 -1.5245 3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6736 -1.0197 3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0258 -0.8252 2.2970 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7284 0.0858 1.2301 C ... |
CHEMBL270190::en0_A1:S;A5:S;A22:S | CHEMBL270190 | 0 | 3 | 25,432 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 1.9551 2.3547 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7063 0.8178 -0.3952 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2366 0.7577 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0063 0.4993 1.1575 N ... |
CHEMBL269259::en0_A2:S;A10:R;A14:R;A49:S;A65:S;A73:R | CHEMBL269259 | 0 | 20 | 25,435 | [
"\n RDKit 3D\n\n200207 0 0 0 0 0 0 0 0999 V2000\n -11.3881 3.6792 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.2944 2.3262 -1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.6951 2.1407 -0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0\n -11.4215 1.4302 0.4015 C ... |
CHEMBL270190::en2_A1:S;A5:R;A22:S | CHEMBL270190 | 2 | 4 | 25,455 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 1.4234 -0.0027 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9947 0.5626 0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8084 1.2364 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1708 0.0572 -1.2677 N ... |
CHEMBL270190::en1_A1:R;A5:S;A22:S | CHEMBL270190 | 1 | 5 | 25,459 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 1.0303 -1.6763 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4493 -0.4633 -0.9452 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2016 0.4686 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3211 -0.1213 0.7141 N ... |
CHEMBL263886::en2_A2:S;A6:S;A10:S;A12:S;A14:S;A16:S;A19:R;A23:R;A25:R;A28:R;A35:S;A37:R;A57:S | CHEMBL263886 | 2 | 4 | 25,464 | [
"\n RDKit 3D\n\n124128 0 0 0 0 0 0 0 0999 V2000\n -1.2924 6.4610 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1452 5.5099 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6288 4.7022 -1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2290 3.6548 -1.8383 O ... |
CHEMBL270515::en1_A4:S;A8:R;A24:S | CHEMBL270515 | 1 | 3 | 25,468 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n -5.2029 1.8963 3.3199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9132 2.2181 2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3212 2.9265 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6746 1.3579 2.5390 C ... |
CHEMBL269897::en3_A1:R;A3:S;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL269897 | 3 | 1 | 25,471 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 4.5099 -1.5473 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6782 -0.4153 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.2808 -0.4679 -0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4574 0.5368 0.4462 C ... |
CHEMBL270995::en0_A17:S;A22:S | CHEMBL270995 | 0 | 4 | 25,472 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -9.8694 1.0282 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4373 0.7257 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1829 0.7584 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1424 0.6991 -0.6749 C ... |
CHEMBL270515::en2_A4:R;A8:S;A24:S | CHEMBL270515 | 2 | 5 | 25,476 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n -6.3075 1.7810 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2972 0.3757 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7228 0.5377 2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0479 0.6243 -0.0129 C ... |
CHEMBL269259::en2_A2:R;A10:S;A14:R;A49:S;A65:S;A73:R | CHEMBL269259 | 2 | 20 | 25,481 | [
"\n RDKit 3D\n\n200207 0 0 0 0 0 0 0 0999 V2000\n -11.3966 0.4610 -3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.4117 1.0939 -2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8887 2.0768 -1.0356 C 0 0 1 0 0 0 0 0 0 0 0 0\n -10.8507 3.1584 -1.4497 C ... |
CHEMBL270190::en3_A1:R;A5:R;A22:S | CHEMBL270190 | 3 | 5 | 25,501 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -2.8786 2.3760 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0402 1.0715 -0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6010 1.7633 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2933 0.7100 0.3655 N ... |
CHEMBL269897::en2_A1:S;A3:S;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL269897 | 2 | 1 | 25,506 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.0801 -0.0956 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5617 0.4505 0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2716 1.8976 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1614 0.8675 0.5132 C ... |
CHEMBL270190::en4_A1:S;A5:S;A22:R | CHEMBL270190 | 4 | 5 | 25,507 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 0.1782 -2.4471 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0913 -1.5803 0.3484 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2384 -0.2948 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2487 0.7012 0.1779 N ... |
CHEMBL270995::en2_A17:S;A22:R | CHEMBL270995 | 2 | 7 | 25,512 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 9.0173 0.3357 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6227 0.1819 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6993 0.1329 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5187 0.3063 0.3800 C ... |
CHEMBL263886::en3_A2:R;A6:R;A10:R;A12:S;A14:S;A16:S;A19:R;A23:S;A25:R;A28:S;A35:R;A37:S;A57:R | CHEMBL263886 | 3 | 3 | 25,519 | [
"\n RDKit 3D\n\n124128 0 0 0 0 0 0 0 0999 V2000\n -0.1853 -6.9069 2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9382 -6.0273 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6444 -4.4935 1.9382 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4423 -3.9650 2.5545 O ... |
CHEMBL271220::en0_A4:R | CHEMBL271220 | 0 | 2 | 25,522 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -0.2343 3.9059 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1616 2.6932 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5686 1.6843 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3567 1.7363 0.6754 C ... |
CHEMBL269259::en1_A2:R;A10:R;A14:R;A49:S;A65:S;A73:R | CHEMBL269259 | 1 | 20 | 25,524 | [
"\n RDKit 3D\n\n200207 0 0 0 0 0 0 0 0999 V2000\n -9.3569 2.5608 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1129 3.4790 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9155 3.5517 -1.2947 C 0 0 1 0 0 0 0 0 0 0 0 0\n -9.4444 2.2145 -2.0142 C ... |
CHEMBL269259::en3_A2:S;A10:R;A14:S;A49:S;A65:S;A73:R | CHEMBL269259 | 3 | 20 | 25,544 | [
"\n RDKit 3D\n\n200207 0 0 0 0 0 0 0 0999 V2000\n 11.3522 2.6124 -2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3171 1.9934 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7016 0.9504 -0.2609 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.6231 0.5709 0.6607 C ... |
CHEMBL271220::en1_A4:S | CHEMBL271220 | 1 | 2 | 25,564 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -2.9686 -3.4370 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4660 -3.4967 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3983 -2.1708 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0411 -1.9769 0.1196 C ... |
CHEMBL270515::en3_A4:S;A8:S;A24:S | CHEMBL270515 | 3 | 6 | 25,566 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n -6.0148 1.4347 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1054 -0.0394 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0015 -1.0388 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1240 0.1465 1.2725 C ... |
CHEMBL270995::en3_A17:R;A22:R | CHEMBL270995 | 3 | 4 | 25,572 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -9.5628 2.2592 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2151 1.2794 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8875 1.9134 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9853 0.7191 -0.1925 C ... |
CHEMBL269897::en4_A1:S;A3:R;A6:S;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL269897 | 4 | 1 | 25,576 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -5.8669 0.0573 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3809 -0.7296 -0.9809 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4451 -1.9247 -0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6297 -0.0095 0.3052 C ... |
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