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 |
|---|---|---|---|---|---|
CHEMBL2105600::en4_A3:R;A20:R;A24:S;A28:R | CHEMBL2105600 | 4 | 1 | 16,764 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 1.0416 -0.8245 -2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2641 -1.1164 -3.0327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5301 -0.9610 -4.3416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4801 -1.0011 -5.5338 C ... |
CHEMBL2105619::en1_A2:R;A9:S | CHEMBL2105619 | 1 | 1 | 16,765 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.9315 2.2036 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2459 0.6249 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8200 0.8843 -0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7333 1.6886 0.8151 O ... |
CHEMBL2105600::en2_A3:R;A20:S;A24:R;A28:R | CHEMBL2105600 | 2 | 1 | 16,766 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -6.6013 -1.7632 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0237 -1.9623 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2577 -0.6797 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5879 0.7115 1.4094 C ... |
CHEMBL2105653::en0_A2:S | CHEMBL2105653 | 0 | 4 | 16,767 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 7.7352 1.1108 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4898 0.5303 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8965 -0.5284 -0.0833 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.7841 -0.4672 -1.4769 O ... |
CHEMBL2105619::en3_A2:R;A9:R | CHEMBL2105619 | 3 | 1 | 16,771 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -1.4195 1.7397 2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2607 0.9542 1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6697 0.9637 0.2807 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1826 2.2053 -0.2517 O ... |
CHEMBL2105631::en1_A2:R | CHEMBL2105631 | 1 | 4 | 16,772 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -6.2303 -2.6933 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8926 -2.1895 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6101 -0.6413 -0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.0399 -0.8315 -0.3087 C ... |
CHEMBL2104927::en1_A20:R | CHEMBL2104927 | 1 | 13 | 16,776 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 2.1497 -1.5583 3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6793 -1.5671 2.4921 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9949 -2.4075 1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4899 -2.3264 0.9221 C ... |
CHEMBL2105619::en0_A2:S;A9:S | CHEMBL2105619 | 0 | 1 | 16,789 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.0879 2.7689 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8627 1.6143 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1298 1.0546 -0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8998 1.9594 0.9119 O ... |
CHEMBL2105619::en2_A2:S;A9:R | CHEMBL2105619 | 2 | 1 | 16,790 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.0458 3.6574 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8301 2.4344 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1706 1.3971 0.2267 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9085 1.7181 1.6018 O ... |
CHEMBL2105537::en1_A20:R;A22:S;A24:R;A26:R;A28:S;A30:S;A33:S;A36:S | CHEMBL2105537 | 1 | 2 | 16,791 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 9.3387 1.5431 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5385 0.5530 0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2479 0.8778 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7432 1.6835 -1.0712 C ... |
CHEMBL2105612::en2_A2:S;A13:S;A17:R;A22:S | CHEMBL2105612 | 2 | 4 | 16,793 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 2.5578 -3.5129 -2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7769 -3.1657 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5663 -1.4260 -1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0356 -1.0254 0.1986 O ... |
CHEMBL2105653::en1_A2:R | CHEMBL2105653 | 1 | 5 | 16,797 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -7.6020 1.8900 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4471 0.2720 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2053 -0.2859 -0.0270 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.2114 -0.4003 -1.4334 O ... |
CHEMBL2105661::en1_A10:R | CHEMBL2105661 | 1 | 2 | 16,802 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.4625 0.7343 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9073 1.3460 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4974 1.4190 -1.6115 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8204 1.9986 -0.5455 C ... |
CHEMBL2105661::en0_A10:S | CHEMBL2105661 | 0 | 3 | 16,804 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 5.6236 -3.5495 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2319 -2.8271 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0276 -1.9232 0.7867 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2345 -0.9351 -0.2296 C ... |
CHEMBL2105600::en3_A3:S;A20:S;A24:R;A28:R | CHEMBL2105600 | 3 | 1 | 16,807 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 2.1667 0.0733 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0537 0.4848 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9184 0.0181 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2340 -1.5057 -0.4766 C ... |
CHEMBL2105600::en1_A3:S;A20:R;A24:R;A28:R | CHEMBL2105600 | 1 | 1 | 16,808 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 5.4330 -0.0957 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1722 -0.0640 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5957 -0.7379 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2046 -2.1246 -1.8289 C ... |
CHEMBL2105604::en0_A5:S;A7:S;A11:S;A12:R;A25:R;A27:S | CHEMBL2105604 | 0 | 4 | 16,809 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n 8.6537 1.9367 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2927 2.1206 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3883 1.4762 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7204 0.7124 0.2821 C ... |
CHEMBL2105604::en3_A5:R;A7:R;A11:S;A12:R;A25:R;A27:S | CHEMBL2105604 | 3 | 3 | 16,813 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n 8.3103 -1.0555 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6324 -2.5081 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2784 -2.2311 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2299 -2.1944 1.9185 C ... |
CHEMBL2105543::en0_A4:R;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105543 | 0 | 1 | 16,816 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -2.6514 0.8879 -2.9122 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1894 -0.0309 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3033 -0.7134 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5868 1.0773 -0.6569 O ... |
CHEMBL2105604::en2_A5:S;A7:R;A11:S;A12:R;A25:R;A27:S | CHEMBL2105604 | 2 | 5 | 16,817 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n 8.2837 0.0106 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5290 0.6388 2.7297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4096 1.4319 2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5571 1.8342 1.4444 C ... |
CHEMBL2105669::en0_A15:R | CHEMBL2105669 | 0 | 3 | 16,822 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 9.4251 0.2205 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2579 0.3879 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1613 1.5025 -0.9279 N 0 0 0 0 0 2 0 0 0 0 0 0\n 6.9965 1.5517 -1.2101 N ... |
CHEMBL2105669::en1_A15:S | CHEMBL2105669 | 1 | 2 | 16,825 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 9.7791 0.4815 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6270 -0.4031 -0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5717 -1.4151 0.1141 N 0 0 0 0 0 2 0 0 0 0 0 0\n 7.4111 -1.7556 0.1572 N ... |
CHEMBL2105598::en3_A9:R;A13:S;A15:S;A18:R | CHEMBL2105598 | 3 | 4 | 16,827 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -8.4670 -0.9781 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9807 -0.8289 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0930 -0.1670 1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6991 -0.9398 -0.1355 O ... |
CHEMBL2105689::en0_A6:S | CHEMBL2105689 | 0 | 1 | 16,831 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -2.7532 0.3760 -3.5461 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6762 0.0512 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6559 0.1200 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4101 -0.2020 -0.2605 C ... |
CHEMBL2105612::en1_A2:R;A13:R;A17:R;A22:S | CHEMBL2105612 | 1 | 4 | 16,832 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -1.5330 -2.4216 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7760 -2.4814 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1452 -0.8392 -0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3496 -0.6936 0.1053 O ... |
CHEMBL2105689::en1_A6:R | CHEMBL2105689 | 1 | 1 | 16,836 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 2.5244 -2.8834 1.8501 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5634 -2.2261 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5471 -0.9508 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4327 -0.4026 -0.0132 C ... |
CHEMBL2105618::en1_A3:S;A7:R;A8:R;A16:R;A17:R;A20:S | CHEMBL2105618 | 1 | 1 | 16,837 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.3035 1.2836 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0830 0.4884 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9704 -0.2734 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6716 0.4120 -0.3364 C ... |
CHEMBL2105689::en3_A6:R | CHEMBL2105689 | 3 | 1 | 16,838 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 3.1917 -3.3518 0.8862 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9150 -2.4972 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4821 -0.9903 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4327 -0.9204 -0.3777 C ... |
CHEMBL2105602::en0_A2:S;A5:R;A7:R;A9:R | CHEMBL2105602 | 0 | 2 | 16,839 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n 4.3773 0.0181 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2986 -0.1630 1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3257 1.1449 0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.3747 0.6673 -0.9107 C ... |
CHEMBL2105683::en1_A8:R | CHEMBL2105683 | 1 | 2 | 16,841 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -7.3429 1.5503 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5347 1.3219 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2223 1.1761 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5034 1.1593 -1.6517 C ... |
CHEMBL2105689::en2_A6:S | CHEMBL2105689 | 2 | 1 | 16,843 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -4.5720 3.0091 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8313 1.8699 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9926 0.9315 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5571 1.0316 0.1104 C ... |
CHEMBL2105611::en3_A9:S;A11:R;A12:R;A16:S;A23:R;A25:S;A28:S | CHEMBL2105611 | 3 | 1 | 16,844 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.4554 -0.1221 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8448 -0.6001 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4355 -0.8120 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3425 -0.4636 0.6657 C ... |
CHEMBL2105611::en4_A9:R;A11:S;A12:S;A16:S;A23:R;A25:S;A28:S | CHEMBL2105611 | 4 | 2 | 16,845 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.0734 -0.4551 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5340 0.3623 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1669 0.5917 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0448 0.0118 -0.4817 C ... |
CHEMBL2105602::en1_A2:R;A5:S;A7:S;A9:R | CHEMBL2105602 | 1 | 3 | 16,847 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n 4.7374 -1.0736 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4369 -0.9539 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2596 0.1263 -1.3668 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5971 1.5279 -0.8594 C ... |
CHEMBL2105611::en1_A9:S;A11:S;A12:R;A16:S;A23:R;A25:S;A28:S | CHEMBL2105611 | 1 | 2 | 16,850 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.1789 1.0266 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9712 0.9191 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6891 0.8705 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7920 -0.1519 0.2209 C ... |
CHEMBL2105611::en0_A9:R;A11:S;A12:R;A16:S;A23:R;A25:S;A28:S | CHEMBL2105611 | 0 | 1 | 16,852 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.1154 1.5557 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7201 0.1190 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3232 -0.1681 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2398 0.5925 0.0859 C ... |
CHEMBL2105683::en0_A8:S | CHEMBL2105683 | 0 | 3 | 16,853 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -7.1475 1.1612 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0114 0.1188 -2.1729 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7899 0.3791 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4213 1.2016 -0.4862 C ... |
CHEMBL2105618::en3_A3:S;A7:S;A8:R;A16:R;A17:R;A20:S | CHEMBL2105618 | 3 | 1 | 16,856 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 5.0584 1.6294 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5257 0.8232 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2920 -0.4299 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9101 -0.8025 -0.3169 C ... |
CHEMBL2105618::en0_A3:R;A7:R;A8:R;A16:R;A17:R;A20:S | CHEMBL2105618 | 0 | 1 | 16,857 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -6.0504 0.2398 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2574 1.0252 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8402 1.1904 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9115 -0.0829 0.1565 C ... |
CHEMBL2105611::en2_A9:R;A11:R;A12:R;A16:S;A23:R;A25:S;A28:S | CHEMBL2105611 | 2 | 2 | 16,858 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.2399 0.8225 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6684 0.6117 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2095 0.9181 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2369 0.2639 1.0503 C ... |
CHEMBL2105543::en1_A4:S;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105543 | 1 | 1 | 16,860 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -3.5049 2.5247 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6882 0.8872 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1317 0.9249 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7925 0.6990 2.0543 O ... |
CHEMBL2105618::en2_A3:R;A7:S;A8:R;A16:R;A17:R;A20:S | CHEMBL2105618 | 2 | 1 | 16,861 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.4703 -2.2126 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3757 -1.1035 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0674 -0.2200 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8660 0.5970 0.1565 C ... |
CHEMBL2105604::en4_A5:S;A7:S;A11:R;A12:R;A25:R;A27:S | CHEMBL2105604 | 4 | 4 | 16,862 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n -9.0559 2.5475 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6003 2.6904 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4991 2.3736 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5491 1.8896 -0.0480 C ... |
CHEMBL2105618::en4_A3:R;A7:R;A8:S;A16:R;A17:R;A20:S | CHEMBL2105618 | 4 | 1 | 16,866 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 3.2238 3.0812 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7939 1.8429 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5731 0.7997 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1779 -0.5261 0.4938 C ... |
CHEMBL2105598::en1_A9:R;A13:R;A15:S;A18:R | CHEMBL2105598 | 1 | 4 | 16,867 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 8.9109 -0.0700 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5976 -0.0082 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3431 0.6458 -2.3691 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8210 -0.1647 -0.3427 O ... |
CHEMBL2105694::en3_A5:R;A12:S;A13:S;A24:S;A35:S | CHEMBL2105694 | 3 | 1 | 16,871 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n 5.2314 -3.5587 -2.9528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9076 -2.4656 -3.2489 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8153 -1.3373 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6804 -1.6187 -1.3347 C ... |
CHEMBL2105667::en2_A8:S;A10:S;A19:R;A28:R | CHEMBL2105667 | 2 | 8 | 16,872 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n -0.2560 -2.5842 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0862 -3.3406 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0413 -4.5107 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2394 -5.1356 0.2417 C ... |
CHEMBL2105694::en1_A5:R;A12:R;A13:S;A24:S;A35:S | CHEMBL2105694 | 1 | 1 | 16,880 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -7.4430 -0.1506 1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4857 -1.1811 1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1069 -0.5805 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1535 -1.7129 0.8316 C ... |
CHEMBL2105681::en4_A22:R;A24:R;A27:S;A29:S | CHEMBL2105681 | 4 | 13 | 16,881 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 8.1760 -1.3708 4.2691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3661 -1.1438 3.2168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2038 -0.3939 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3941 0.0282 0.8768 C ... |
CHEMBL2105695::en1_A5:S;A16:R | CHEMBL2105695 | 1 | 5 | 16,894 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 7.9344 2.6373 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7984 2.1181 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0545 1.1859 -0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1382 -0.0267 0.3591 C ... |
CHEMBL2105665::en0_A21:S;A23:S;A32:R;A34:S | CHEMBL2105665 | 0 | 11 | 16,899 | [
"\n RDKit 3D\n\n 81 82 0 0 0 0 0 0 0 0999 V2000\n 11.1582 0.5033 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0334 -0.0735 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4272 -1.1589 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2118 -1.5337 0.6163 C ... |
CHEMBL2105665::en2_A21:S;A23:R;A32:R;A34:S | CHEMBL2105665 | 2 | 11 | 16,910 | [
"\n RDKit 3D\n\n 81 82 0 0 0 0 0 0 0 0999 V2000\n 8.0154 1.7839 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5545 1.4986 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0147 0.3164 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2193 -0.3553 0.6163 C ... |
CHEMBL2105695::en0_A5:R;A16:R | CHEMBL2105695 | 0 | 6 | 16,921 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 8.1912 1.9704 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0887 1.9519 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2211 1.3234 0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6622 0.1020 0.3661 C ... |
CHEMBL2105695::en2_A5:R;A16:S | CHEMBL2105695 | 2 | 5 | 16,927 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 10.8774 0.8977 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2239 -0.6222 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8476 -0.2017 0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2710 0.1294 -0.2804 C ... |
CHEMBL2105695::en3_A5:S;A16:S | CHEMBL2105695 | 3 | 5 | 16,932 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -9.0966 2.2432 -3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7119 2.8769 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4630 2.6759 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5088 1.8102 -0.0312 C ... |
CHEMBL2105710::en1_A5:R;A16:R | CHEMBL2105710 | 1 | 4 | 16,937 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 5.8316 -3.7802 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7708 -4.2997 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7828 -2.9402 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0426 -2.1209 0.1059 C ... |
CHEMBL2105665::en4_A21:S;A23:S;A32:S;A34:S | CHEMBL2105665 | 4 | 12 | 16,941 | [
"\n RDKit 3D\n\n 81 82 0 0 0 0 0 0 0 0999 V2000\n -12.5983 1.8431 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.3896 2.1318 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0009 2.4101 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2146 1.0299 -0.1385 C ... |
CHEMBL2105681::en0_A22:R;A24:R;A27:R;A29:S | CHEMBL2105681 | 0 | 11 | 16,953 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n -10.9459 -1.0789 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3977 -1.0242 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0773 0.6849 1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5252 0.9568 2.0501 C ... |
CHEMBL2105694::en2_A5:S;A12:S;A13:S;A24:S;A35:S | CHEMBL2105694 | 2 | 1 | 16,964 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n 4.5114 -3.8653 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0490 -2.8900 2.8720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6247 -2.8401 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8850 -1.6638 1.1399 C ... |
CHEMBL2105705::en1_A9:R;A12:R;A26:R;A28:S;A31:S | CHEMBL2105705 | 1 | 1 | 16,965 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -7.9461 -0.7356 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4139 0.3212 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1239 0.9580 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9641 0.1121 -0.0988 C ... |
CHEMBL2105714::en2_A5:S;A16:R | CHEMBL2105714 | 2 | 5 | 16,966 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -9.1801 0.4911 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1392 -0.8703 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5532 -0.6862 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5698 0.4701 -1.1491 C ... |
CHEMBL2105665::en3_A21:R;A23:R;A32:R;A34:S | CHEMBL2105665 | 3 | 15 | 16,971 | [
"\n RDKit 3D\n\n 81 82 0 0 0 0 0 0 0 0999 V2000\n 9.3287 2.2569 2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7606 0.6017 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7106 0.2009 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2745 0.3275 0.5459 C ... |
CHEMBL2105694::en4_A5:S;A12:R;A13:R;A24:S;A35:S | CHEMBL2105694 | 4 | 1 | 16,986 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -2.6196 -4.2284 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8215 -3.1097 0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8906 -2.7591 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1650 -1.3969 -1.0556 C ... |
CHEMBL2105681::en1_A22:S;A24:R;A27:R;A29:S | CHEMBL2105681 | 1 | 12 | 16,987 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 9.0955 3.1522 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5941 2.1656 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7842 0.8774 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4199 0.0091 -0.4026 C ... |
CHEMBL2105710::en0_A5:S;A16:R | CHEMBL2105710 | 0 | 7 | 16,999 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -9.0690 1.4425 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8802 -0.1531 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6740 -0.1031 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3229 -0.7258 -0.3387 C ... |
CHEMBL2105705::en3_A9:R;A12:S;A26:R;A28:S;A31:S | CHEMBL2105705 | 3 | 1 | 17,006 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -6.8248 -2.6837 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9777 -1.5720 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8744 -0.3672 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6381 -0.5723 -0.3699 C ... |
CHEMBL2105681::en3_A22:S;A24:S;A27:R;A29:S | CHEMBL2105681 | 3 | 11 | 17,007 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 11.3525 2.9716 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7769 1.5121 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5466 1.3666 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9903 0.0460 1.3174 C ... |
CHEMBL2105713::en3_A5:R;A16:R | CHEMBL2105713 | 3 | 7 | 17,018 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.8928 -0.9718 -4.2267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3534 -1.6344 -2.7429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3042 -0.9787 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8846 -1.5507 -0.2733 C ... |
CHEMBL2105710::en3_A5:R;A16:S | CHEMBL2105710 | 3 | 7 | 17,025 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -5.8915 3.7286 -2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8966 2.0102 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3117 1.6997 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3379 0.1396 -0.6781 C ... |
CHEMBL2105714::en0_A5:S;A16:S | CHEMBL2105714 | 0 | 4 | 17,032 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -8.0965 -0.4119 3.9955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9976 -0.5665 2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6323 0.1603 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5364 0.2717 0.5080 C ... |
CHEMBL2105713::en0_A5:S;A16:S | CHEMBL2105713 | 0 | 6 | 17,036 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.5188 1.6733 3.8998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7915 0.1043 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5409 -0.5990 2.8801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6142 -0.1172 1.4460 C ... |
CHEMBL2105665::en1_A21:R;A23:S;A32:R;A34:S | CHEMBL2105665 | 1 | 16 | 17,042 | [
"\n RDKit 3D\n\n 81 82 0 0 0 0 0 0 0 0999 V2000\n 9.7971 0.7508 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6808 1.4800 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4612 2.5359 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0066 1.7098 -1.2277 C ... |
CHEMBL2105667::en0_A8:S;A10:R;A19:R;A28:R | CHEMBL2105667 | 0 | 6 | 17,058 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n 0.6570 -1.6663 -3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7794 -2.0177 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9779 -3.0826 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1335 -3.3092 0.1394 C ... |
CHEMBL2105705::en2_A9:S;A12:S;A26:R;A28:S;A31:S | CHEMBL2105705 | 2 | 2 | 17,064 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -7.7202 1.2216 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4861 0.5428 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1636 0.7209 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9564 0.3741 -0.4075 C ... |
CHEMBL2105714::en1_A5:R;A16:S | CHEMBL2105714 | 1 | 6 | 17,066 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -5.4458 -3.3042 -2.2838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5849 -2.7858 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1998 -1.1925 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1941 -0.2040 -1.6757 C ... |
CHEMBL2105714::en3_A5:R;A16:R | CHEMBL2105714 | 3 | 4 | 17,072 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -9.1156 0.4981 -2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6989 0.1009 -3.0377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4510 0.6620 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1890 -0.2934 -0.9688 C ... |
CHEMBL2105681::en2_A22:R;A24:S;A27:R;A29:S | CHEMBL2105681 | 2 | 10 | 17,076 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 10.3866 2.0080 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4897 2.2286 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1477 2.3666 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6695 0.9038 1.4449 C ... |
CHEMBL2105713::en1_A5:R;A16:S | CHEMBL2105713 | 1 | 6 | 17,086 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -7.9052 -2.3091 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4051 -2.2801 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1488 -0.6368 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7365 -0.3866 -0.5578 C ... |
CHEMBL2105710::en2_A5:S;A16:S | CHEMBL2105710 | 2 | 8 | 17,092 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 8.9032 1.9465 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8638 1.0322 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4159 0.0146 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3734 -0.7484 0.0005 C ... |
CHEMBL2105722::en4_A3:S;A7:R;A8:R;A18:R;A19:R;A22:S | CHEMBL2105722 | 4 | 1 | 17,100 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.9549 0.6944 -2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2511 -0.8202 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5189 -1.5540 -2.5993 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2301 -0.7960 -0.3900 C ... |
CHEMBL2105721::en0_A3:S;A7:R;A12:S | CHEMBL2105721 | 0 | 4 | 17,101 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -0.3706 -3.2300 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2664 -2.2697 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7267 -1.9669 -2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5298 -0.7546 -0.7053 C ... |
CHEMBL2105721::en2_A3:S;A7:S;A12:S | CHEMBL2105721 | 2 | 4 | 17,105 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -0.0855 2.9188 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1103 1.7832 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0514 2.7493 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4078 0.7437 -0.0362 C ... |
CHEMBL2105694::en0_A5:S;A12:R;A13:S;A24:S;A35:S | CHEMBL2105694 | 0 | 1 | 17,109 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -3.1130 -3.0820 3.6878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5891 -2.8072 2.5424 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5400 -2.6627 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7639 -2.4699 0.1907 C ... |
CHEMBL2105721::en1_A3:R;A7:R;A12:S | CHEMBL2105721 | 1 | 4 | 17,110 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -0.1605 1.2936 3.8316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8830 1.3424 2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2481 0.8692 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3623 1.0236 1.4422 C ... |
CHEMBL2105721::en4_A3:S;A7:R;A12:R | CHEMBL2105721 | 4 | 5 | 17,114 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.0199 -3.6188 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9522 -3.1200 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3622 -3.7227 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5402 -1.5166 0.3138 C ... |
CHEMBL2105721::en3_A3:R;A7:S;A12:S | CHEMBL2105721 | 3 | 4 | 17,119 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -1.3010 1.9841 -3.3559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5639 0.5090 -2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8241 0.5164 -3.3964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3014 0.7799 -1.1960 C ... |
CHEMBL2105713::en2_A5:S;A16:R | CHEMBL2105713 | 2 | 7 | 17,123 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -7.0443 3.7413 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7621 2.8122 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0722 1.6248 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3007 0.6127 0.3439 C ... |
CHEMBL2105667::en3_A8:R;A10:S;A19:R;A28:R | CHEMBL2105667 | 3 | 6 | 17,130 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n -0.3402 -4.9466 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4362 -4.6426 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4456 -5.3351 1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4740 -4.9281 3.1391 C ... |
CHEMBL2105705::en4_A9:S;A12:R;A26:S;A28:S;A31:S | CHEMBL2105705 | 4 | 4 | 17,136 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -7.3387 -0.1268 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1328 0.2404 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8407 0.5726 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8153 -0.4259 -0.0044 C ... |
CHEMBL2105737::en2_A12:S;A15:S | CHEMBL2105737 | 2 | 3 | 17,140 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 3.2469 0.9740 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3245 -0.6536 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1504 -1.0438 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9811 -0.2635 0.6989 C ... |
CHEMBL2105761::en2_A1:R;A23:S | CHEMBL2105761 | 2 | 2 | 17,143 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.5280 -2.0405 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7094 -0.7944 -0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7792 0.2656 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5405 -0.1698 1.5046 C ... |
CHEMBL2105667::en1_A8:R;A10:R;A19:R;A28:R | CHEMBL2105667 | 1 | 6 | 17,145 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n -0.9142 1.1706 -2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9541 2.3279 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8744 3.6424 -2.9649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8789 4.8781 -2.4509 C ... |
CHEMBL2105737::en0_A12:S;A15:R | CHEMBL2105737 | 0 | 3 | 17,151 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -2.8150 -0.6920 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2249 -1.4988 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3513 -2.0335 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8048 -2.2541 0.9710 C ... |
CHEMBL2105737::en1_A12:R;A15:R | CHEMBL2105737 | 1 | 4 | 17,154 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 3.1117 0.5133 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3395 0.0564 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2476 0.3765 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0257 0.8193 0.6804 C ... |
CHEMBL2105705::en0_A9:S;A12:R;A26:R;A28:S;A31:S | CHEMBL2105705 | 0 | 6 | 17,158 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 6.7796 -0.3523 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1917 0.2677 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7626 0.5855 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0851 0.3368 0.1039 C ... |
CHEMBL2105722::en0_A3:S;A7:R;A8:S;A18:R;A19:R;A22:S | CHEMBL2105722 | 0 | 1 | 17,164 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.3570 -1.6216 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4764 -0.3337 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7568 0.4940 2.4634 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2516 0.6251 0.1441 C ... |
CHEMBL2105667::en4_A8:S;A10:R;A19:S;A28:R | CHEMBL2105667 | 4 | 6 | 17,165 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n 0.7786 3.3071 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5048 2.6776 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2032 3.8690 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0330 3.4790 -2.7626 C ... |
CHEMBL2105722::en1_A3:R;A7:R;A8:S;A18:R;A19:R;A22:S | CHEMBL2105722 | 1 | 1 | 17,171 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -5.3248 0.0116 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7959 -0.6206 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4180 -1.4966 1.6926 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6728 0.6134 0.8367 C ... |
CHEMBL2105722::en2_A3:S;A7:S;A8:S;A18:R;A19:R;A22:S | CHEMBL2105722 | 2 | 1 | 17,172 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 3.8874 -2.0855 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3278 -0.9660 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9919 0.0292 2.1404 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3111 -0.4820 -0.2082 C ... |
CHEMBL2105722::en3_A3:R;A7:S;A8:S;A18:R;A19:R;A22:S | CHEMBL2105722 | 3 | 1 | 17,173 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.4193 -2.0893 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3218 -0.7968 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0925 0.1580 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2272 -0.0902 0.6235 C ... |
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