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 |
|---|---|---|---|---|---|
CHEMBL1232132::en0_A1:R | CHEMBL1232132 | 0 | 2 | 4,138 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 1.2184 -1.8183 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7165 -0.6287 0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0360 0.3401 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3516 0.3791 -0.4816 C ... |
CHEMBL1222251::en2_A1:S;A2:R;A4:S;A6:S;A8:R;A10:R | CHEMBL1222251 | 2 | 1 | 4,140 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.5880 -0.2039 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3156 -0.3797 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7914 1.2656 0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1108 1.7313 -1.0484 O ... |
CHEMBL1230314::en1_A1:R;A4:S;A14:S;A15:S;A16:S;A18:S;A20:R | CHEMBL1230314 | 1 | 1 | 4,141 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.2533 0.9237 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0785 0.4436 0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1252 1.6568 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4004 1.5312 0.2817 C ... |
CHEMBL12314::en1_A3:S;A12:R;A24:S | CHEMBL12314 | 1 | 1 | 4,142 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -0.0897 -2.8395 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3540 -1.7117 0.4547 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2050 -1.1547 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4476 -0.4158 -0.7338 C ... |
CHEMBL12314::en0_A3:R;A12:R;A24:S | CHEMBL12314 | 0 | 2 | 4,143 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.3582 3.6715 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1069 2.4842 -0.7874 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9258 2.0214 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7791 0.9006 -0.8087 C ... |
CHEMBL1230314::en0_A1:S;A4:S;A14:S;A15:S;A16:S;A18:S;A20:R | CHEMBL1230314 | 0 | 1 | 4,145 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -1.9294 1.3785 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9717 0.6269 0.1679 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1488 1.7030 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4388 1.4312 0.9818 C ... |
CHEMBL1231391::en4_A4:R;A5:S;A7:R;A9:S;A13:S | CHEMBL1231391 | 4 | 1 | 4,146 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 3.0963 -1.6130 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3209 -0.5933 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4536 0.3474 1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4754 -0.2608 -0.2244 N ... |
CHEMBL1231391::en2_A4:R;A5:R;A7:S;A9:S;A13:S | CHEMBL1231391 | 2 | 1 | 4,147 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 4.1588 -0.6706 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7700 -1.1672 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3395 -2.0129 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0858 -0.0027 0.0298 N ... |
CHEMBL1231160::en2_A6:S;A8:R;A15:R;A29:S | CHEMBL1231160 | 2 | 2 | 4,148 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 7.6761 1.8826 -1.2475 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1556 1.2557 -1.2441 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5350 2.0275 -0.1059 O 0 0 0 0 0 1 0 0 0 0 0 0\n 5.7796 1.7579 -2.5520 O ... |
CHEMBL1231160::en1_A6:R;A8:S;A15:R;A29:S | CHEMBL1231160 | 1 | 2 | 4,150 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 7.3552 0.2694 -2.7881 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9026 0.4992 -2.2950 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1611 -0.4759 -2.2696 O 0 0 0 0 0 1 0 0 0 0 0 0\n 5.6214 1.7668 -3.1310 O ... |
CHEMBL1231160::en4_A6:S;A8:S;A15:S;A29:S | CHEMBL1231160 | 4 | 4 | 4,152 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 9.3197 -0.8672 -0.3849 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3142 0.1665 -0.2497 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6411 1.2913 -1.3067 O 0 0 0 0 0 1 0 0 0 0 0 0\n 8.3250 0.8241 1.0752 O ... |
CHEMBL1232295::en3_A2:S;A4:S;A6:R;A8:R | CHEMBL1232295 | 3 | 1 | 4,156 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 1.9626 -1.9246 1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5987 -1.3290 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1624 0.3052 0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1688 0.8498 -0.4060 O ... |
CHEMBL1231574::en2_A12:S;A22:S | CHEMBL1231574 | 2 | 2 | 4,157 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 3.5961 1.6306 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0631 0.1924 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3839 0.4027 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3918 -0.5651 0.3790 C ... |
CHEMBL1231391::en1_A4:S;A5:S;A7:S;A9:S;A13:S | CHEMBL1231391 | 1 | 1 | 4,159 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 3.9239 -1.1230 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0103 -0.2244 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2752 1.1704 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8449 -0.5253 0.4189 N ... |
CHEMBL1231574::en0_A12:S;A22:R | CHEMBL1231574 | 0 | 3 | 4,160 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n -3.6962 0.5877 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1397 -0.3879 -0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4015 -0.6871 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3390 -0.4396 0.4093 C ... |
CHEMBL1221986::en0_A8:R;A9:S;A11:R;A14:R;A15:R;A17:R;A19:R;A20:S;A26:S;A28:R;A31:R | CHEMBL1221986 | 0 | 2 | 4,163 | [
"\n RDKit 3D\n\n 72 77 0 0 0 0 0 0 0 0999 V2000\n 6.0760 -1.9246 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9095 -1.5378 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8518 -0.4020 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1009 0.2368 2.2523 C ... |
CHEMBL1231250::en1_A5:R;A6:S;A8:R;A16:S | CHEMBL1231250 | 1 | 1 | 4,165 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 3.0940 1.7349 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7403 0.4140 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5391 -0.6345 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1088 -0.8805 -1.4504 C ... |
CHEMBL12314::en3_A3:S;A12:S;A24:S | CHEMBL12314 | 3 | 2 | 4,166 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.1365 -1.3116 3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1079 -2.1325 2.0613 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0842 -2.3526 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9531 -1.2167 0.6976 C ... |
CHEMBL1231391::en3_A4:S;A5:R;A7:S;A9:S;A13:S | CHEMBL1231391 | 3 | 1 | 4,168 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 3.8347 0.2267 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8363 0.2332 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7798 1.3588 0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9516 -0.5166 -0.0253 N ... |
CHEMBL1221986::en2_A8:S;A9:R;A11:R;A14:S;A15:S;A17:S;A19:R;A20:S;A26:R;A28:R;A31:S | CHEMBL1221986 | 2 | 2 | 4,169 | [
"\n RDKit 3D\n\n 72 77 0 0 0 0 0 0 0 0999 V2000\n 4.7604 0.2979 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5517 0.5257 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4988 1.0003 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0741 0.8576 -0.4484 C ... |
CHEMBL1231574::en1_A12:R;A22:R | CHEMBL1231574 | 1 | 4 | 4,171 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 3.1175 -2.4793 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8045 -1.3651 0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2025 -0.9459 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7603 0.2864 0.6167 C ... |
CHEMBL12314::en4_A3:R;A12:R;A24:R | CHEMBL12314 | 4 | 1 | 4,175 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.6384 -2.7063 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4521 -1.7171 1.4076 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5969 -0.5802 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8936 0.1123 0.1071 C ... |
CHEMBL1222251::en3_A1:S;A2:R;A4:R;A6:S;A8:S;A10:R | CHEMBL1222251 | 3 | 1 | 4,176 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -1.8945 0.7677 -1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4472 0.5568 -0.0613 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3861 -0.6354 0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1931 -0.6002 1.9481 O ... |
CHEMBL1232461::en1_A6:R | CHEMBL1232461 | 1 | 2 | 4,177 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 5.7459 -0.0302 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5752 0.3600 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7034 -0.4606 -0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5879 -0.7891 0.7138 C ... |
CHEMBL1222251::en4_A1:S;A2:S;A4:R;A6:R;A8:S;A10:S | CHEMBL1222251 | 4 | 1 | 4,179 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 0.5508 -1.4163 1.5861 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6353 -1.4101 0.3012 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7864 -1.2609 -0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3181 -2.4714 0.2293 O ... |
CHEMBL1222251::en0_A1:S;A2:S;A4:S;A6:S;A8:S;A10:S | CHEMBL1222251 | 0 | 1 | 4,180 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.1798 -1.6226 0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1701 -1.3100 -0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2816 -1.2157 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4087 -0.8642 1.4417 O ... |
CHEMBL123248::en0_A11:S;A18:S | CHEMBL123248 | 0 | 1 | 4,181 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 6.3293 0.7490 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2797 0.2712 0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1058 0.1207 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9340 -0.0064 -1.0885 O ... |
CHEMBL1230314::en4_A1:S;A4:S;A14:R;A15:S;A16:S;A18:S;A20:R | CHEMBL1230314 | 4 | 1 | 4,182 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.0703 1.7708 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0632 0.4697 0.5563 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2860 1.0979 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3107 1.1212 1.5704 C ... |
CHEMBL123248::en2_A11:S;A18:R | CHEMBL123248 | 2 | 1 | 4,183 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 6.5594 -1.0255 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4940 -1.5589 0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4288 -0.5601 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3429 0.4100 0.7201 O ... |
CHEMBL1232461::en0_A6:S | CHEMBL1232461 | 0 | 2 | 4,184 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.1332 2.6343 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9187 1.1608 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3306 0.2034 1.7377 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1092 -0.7591 1.0338 C ... |
CHEMBL1231160::en3_A6:R;A8:R;A15:R;A29:S | CHEMBL1231160 | 3 | 2 | 4,186 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -7.2521 3.1257 -0.7322 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9128 1.8748 -0.4507 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3998 1.8005 -1.7576 O 0 0 0 0 0 1 0 0 0 0 0 0\n -4.9187 2.5491 0.5431 O ... |
CHEMBL1232295::en4_A2:R;A4:R;A6:S;A8:R | CHEMBL1232295 | 4 | 2 | 4,188 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 2.2685 0.2390 1.9537 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7993 -0.0056 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1756 -0.5443 -0.1973 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0502 -0.6416 -1.3542 O ... |
CHEMBL1231160::en0_A6:S;A8:S;A15:R;A29:S | CHEMBL1231160 | 0 | 4 | 4,190 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 7.4814 1.8727 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7428 0.3328 -0.7877 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0509 0.7444 -2.0069 O 0 0 0 0 0 1 0 0 0 0 0 0\n 9.2356 0.1848 -0.8279 O ... |
CHEMBL1232295::en2_A2:R;A4:S;A6:R;A8:R | CHEMBL1232295 | 2 | 1 | 4,194 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 2.7969 2.1437 0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8677 0.7804 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6402 0.1677 0.8388 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9890 -1.1404 1.3982 O ... |
CHEMBL123248::en3_A11:R;A18:R | CHEMBL123248 | 3 | 1 | 4,195 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.9913 1.9309 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2901 0.6284 -0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9715 0.8633 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1091 1.7228 -0.5248 O ... |
CHEMBL1230314::en2_A1:S;A4:R;A14:S;A15:S;A16:S;A18:S;A20:R | CHEMBL1230314 | 2 | 1 | 4,196 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.4032 0.3399 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9815 0.7892 -0.1786 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0239 2.2199 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5108 1.9172 0.0462 C ... |
CHEMBL1221986::en1_A8:S;A9:R;A11:S;A14:S;A15:S;A17:S;A19:S;A20:R;A26:R;A28:R;A31:R | CHEMBL1221986 | 1 | 3 | 4,197 | [
"\n RDKit 3D\n\n 72 77 0 0 0 0 0 0 0 0999 V2000\n 6.6699 -0.2290 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5597 0.2093 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2424 0.3214 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1438 -0.4428 2.2821 C ... |
CHEMBL1232295::en1_A2:S;A4:R;A6:R;A8:R | CHEMBL1232295 | 1 | 2 | 4,200 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 2.5371 -1.1674 -1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8776 -0.4156 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6931 0.6788 -0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0523 1.7858 -0.3842 O ... |
CHEMBL1232295::en0_A2:R;A4:R;A6:R;A8:R | CHEMBL1232295 | 0 | 2 | 4,202 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 3.7218 -0.1144 0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7599 -0.7435 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9546 0.2192 -0.7131 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6465 1.4057 -1.0322 O ... |
CHEMBL123248::en1_A11:R;A18:S | CHEMBL123248 | 1 | 1 | 4,204 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 6.1822 1.7594 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4047 0.4810 -0.5603 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1627 0.5811 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6885 1.3181 0.5981 O ... |
CHEMBL1231574::en3_A12:R;A22:S | CHEMBL1231574 | 3 | 5 | 4,205 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n -5.5593 -2.6244 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8454 -1.7203 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6820 -0.5472 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2146 0.7211 0.7362 C ... |
CHEMBL1213327::en1_A5:R;A9:R;A14:S;A16:S;A27:R;A29:S;A35:S | CHEMBL1213327 | 1 | 13 | 4,210 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n 1.3948 3.6419 -2.9729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7575 3.0554 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4434 4.4485 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9872 2.0299 -1.0330 C ... |
CHEMBL1232667::en1_A5:R;A10:S | CHEMBL1232667 | 1 | 6 | 4,223 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n 4.5740 -2.0306 -1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3840 -1.6651 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5283 -1.9264 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1003 -0.1805 0.4337 C ... |
CHEMBL1215923::en1_A23:R;A25:R;A28:R;A30:S;A32:S;A50:S;A52:R;A55:R;A57:S;A59:S | CHEMBL1215923 | 1 | 13 | 4,229 | [
"\n RDKit 3D\n\n116121 0 0 0 0 0 0 0 0999 V2000\n -10.0108 2.8924 -1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1100 1.8004 -2.3301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1652 1.2625 -2.3494 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9789 1.5471 -3.3778 C ... |
CHEMBL1232667::en0_A5:S;A10:S | CHEMBL1232667 | 0 | 5 | 4,242 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n -6.3572 3.1218 -1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6227 2.3766 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6732 2.9842 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8381 1.3728 0.4603 C ... |
CHEMBL1232667::en2_A5:S;A10:R | CHEMBL1232667 | 2 | 6 | 4,247 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n -5.9989 1.4925 -2.5719 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9249 0.8665 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3437 1.7951 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3561 -0.3352 -0.9379 C ... |
CHEMBL1233524::en1_A7:R | CHEMBL1233524 | 1 | 1 | 4,253 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 6.5787 1.0359 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0225 -0.4193 0.9865 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9808 -1.0997 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9124 -0.0589 0.2128 C ... |
CHEMBL1233584::en2_A2:S;A4:R | CHEMBL1233584 | 2 | 1 | 4,254 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -2.6026 -0.8151 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9976 -0.9241 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3760 0.4225 -0.4415 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0806 -0.0292 -1.8758 C ... |
CHEMBL1233584::en0_A2:S;A4:S | CHEMBL1233584 | 0 | 1 | 4,255 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -2.7989 -0.0224 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6178 -0.7032 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3287 0.3528 -0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3237 1.5439 -0.9844 C ... |
CHEMBL1233584::en1_A2:R;A4:S | CHEMBL1233584 | 1 | 1 | 4,256 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n 2.4598 -0.6213 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3440 0.1105 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0441 -0.3548 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1518 -1.1210 1.0820 C ... |
CHEMBL1233584::en3_A2:R;A4:R | CHEMBL1233584 | 3 | 1 | 4,257 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n 1.4901 0.9260 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2051 -0.7422 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4382 -0.8789 0.3060 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2859 -0.7598 1.5843 C ... |
CHEMBL123292::en1_A1:R;A3:R;A4:R;A17:R | CHEMBL123292 | 1 | 4 | 4,258 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -1.7508 2.1794 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0654 1.2004 -0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9020 0.6328 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3905 -0.5827 -0.1004 C ... |
CHEMBL1232667::en3_A5:R;A10:R | CHEMBL1232667 | 3 | 6 | 4,262 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n 6.3120 -0.6854 -3.0852 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6739 -0.1291 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8380 0.7988 -2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9457 0.3208 -0.8750 C ... |
CHEMBL1233058::en4_A2:S;A4:S;A6:S;A8:R;A10:S | CHEMBL1233058 | 4 | 1 | 4,268 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.2423 1.1011 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5005 -0.0343 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1979 0.0289 -0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6548 1.2559 -0.0490 O ... |
CHEMBL1233058::en3_A2:R;A4:R;A6:R;A8:R;A10:S | CHEMBL1233058 | 3 | 1 | 4,269 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.0616 -0.5758 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4613 0.1373 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9830 0.3302 0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4496 1.3720 -0.4999 O ... |
CHEMBL1233058::en0_A2:S;A4:S;A6:R;A8:R;A10:S | CHEMBL1233058 | 0 | 1 | 4,270 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.4474 -0.1409 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4266 -0.2335 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9765 0.0908 -0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5194 1.1395 0.1249 O ... |
CHEMBL1233524::en0_A7:S | CHEMBL1233524 | 0 | 1 | 4,271 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 6.4466 0.0732 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9905 -0.8478 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0810 -1.2664 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2855 0.1817 0.7996 C ... |
CHEMBL1233800::en1_A21:R | CHEMBL1233800 | 1 | 1 | 4,272 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 7.2136 0.1468 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7777 -0.1539 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7390 -0.9149 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5930 -0.5408 -0.2553 C ... |
CHEMBL1230227::en2_A1:S;A3:S;A5:S;A6:S;A9:S;A11:R;A13:S;A39:S;A42:S;A44:S | CHEMBL1230227 | 2 | 4 | 4,273 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 6.4522 3.1802 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0758 1.5860 -1.1432 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.5540 1.2008 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1106 -0.1423 -0.1349 C ... |
CHEMBL1230227::en4_A1:S;A3:R;A5:R;A6:S;A9:S;A11:R;A13:S;A39:S;A42:S;A44:S | CHEMBL1230227 | 4 | 4 | 4,277 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -6.3683 -1.0956 3.4327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4424 -1.4766 2.0332 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5323 -0.3474 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5594 -0.4308 -0.0161 C ... |
CHEMBL1233598::en0_A3:R;A4:R;A7:R | CHEMBL1233598 | 0 | 2 | 4,281 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.1567 -2.3750 -0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2997 -1.5774 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2033 -1.3126 0.9730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7465 0.0403 1.0735 C ... |
CHEMBL123292::en4_A1:S;A3:R;A4:S;A17:R | CHEMBL123292 | 4 | 2 | 4,283 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 3.5114 -1.2278 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7598 -0.2306 1.4626 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6524 -0.4668 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2002 0.6536 -0.2976 C ... |
CHEMBL1233800::en0_A21:S | CHEMBL1233800 | 0 | 1 | 4,285 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 7.2741 -0.1829 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7965 -0.5930 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7228 -1.3162 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5981 -0.8563 -0.0713 C ... |
CHEMBL1233058::en2_A2:S;A4:R;A6:R;A8:R;A10:S | CHEMBL1233058 | 2 | 1 | 4,286 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -1.8507 1.5689 -0.5094 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2320 0.3015 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1502 -0.5250 0.8038 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0392 -0.0278 1.6127 O ... |
CHEMBL1233058::en1_A2:R;A4:S;A6:R;A8:R;A10:S | CHEMBL1233058 | 1 | 1 | 4,287 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.2836 -2.3377 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1124 -1.1918 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1791 -0.1532 0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0288 -0.9273 1.1038 O ... |
CHEMBL123292::en3_A1:R;A3:S;A4:R;A17:R | CHEMBL123292 | 3 | 3 | 4,288 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -4.0307 -1.7925 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2854 -1.4279 -0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7164 -1.4778 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9617 -0.9153 0.8209 C ... |
CHEMBL123292::en0_A1:S;A3:R;A4:R;A17:R | CHEMBL123292 | 0 | 3 | 4,291 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -4.7635 -1.4604 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4866 -0.7209 -0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1720 -1.1720 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8682 -0.2912 -0.3646 C ... |
CHEMBL1233598::en2_A3:R;A4:S;A7:R | CHEMBL1233598 | 2 | 3 | 4,294 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.8128 0.1020 -1.5840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9017 -0.1373 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6428 -0.5249 -0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9080 -0.6733 0.6405 C ... |
CHEMBL123292::en2_A1:S;A3:S;A4:R;A17:R | CHEMBL123292 | 2 | 4 | 4,297 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -3.5542 -1.2997 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7995 -1.1664 1.2554 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8585 0.2520 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3843 0.8166 -0.0251 C ... |
CHEMBL1234270::en2_A18:R;A30:R | CHEMBL1234270 | 2 | 4 | 4,301 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 8.2431 -2.5026 -2.1296 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1935 -2.1896 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2426 -1.5733 -0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2051 -1.0141 0.2379 C ... |
CHEMBL1233598::en4_A3:R;A4:R;A7:S | CHEMBL1233598 | 4 | 2 | 4,305 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.8702 1.5446 -1.7990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9509 0.6309 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5586 1.0776 -0.8339 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9336 -0.1992 -0.3338 C ... |
CHEMBL1233598::en1_A3:S;A4:R;A7:R | CHEMBL1233598 | 1 | 4 | 4,307 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -3.9399 3.2066 -0.5632 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2912 1.9856 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9170 1.9717 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4043 0.7971 0.6793 C ... |
CHEMBL1230227::en3_A1:R;A3:S;A5:S;A6:S;A9:S;A11:R;A13:S;A39:S;A42:S;A44:S | CHEMBL1230227 | 3 | 4 | 4,311 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -6.4375 0.1505 3.1508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4308 0.6673 1.9133 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.3895 0.3283 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2683 0.8453 -0.2120 C ... |
CHEMBL1233598::en3_A3:S;A4:S;A7:R | CHEMBL1233598 | 3 | 3 | 4,315 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -5.3328 1.2721 -1.2828 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3047 0.4103 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9444 0.8643 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0699 0.1861 0.0323 C ... |
CHEMBL1230227::en1_A1:R;A3:R;A5:S;A6:S;A9:S;A11:R;A13:S;A39:S;A42:S;A44:S | CHEMBL1230227 | 1 | 5 | 4,318 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 5.9393 -0.9835 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7553 -0.2312 -1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.8713 -0.7571 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5126 -0.0943 1.0936 C ... |
CHEMBL1208572::en3_A2:S;A5:R;A7:R;A9:S;A11:S;A13:R;A14:R;A22:S;A24:R;A26:R;A29:S;A31:S;A34:R;A36:S;A39:S;A43:S;A48:R;A51:R | CHEMBL1208572 | 3 | 7 | 4,323 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n 0.4431 -1.2626 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8935 -1.3343 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0154 -0.1506 1.0336 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2835 -0.7941 0.8460 C ... |
CHEMBL1234270::en0_A18:R;A30:S | CHEMBL1234270 | 0 | 2 | 4,330 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -8.7965 0.1954 2.4559 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5692 -0.1790 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5018 0.4429 0.5955 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2954 0.1333 -0.1237 C ... |
CHEMBL1234270::en3_A18:S;A30:R | CHEMBL1234270 | 3 | 3 | 4,332 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -9.0203 2.1853 -0.8441 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7568 1.3383 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2871 1.4726 0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0770 0.7029 0.9231 C ... |
CHEMBL1234270::en1_A18:S;A30:S | CHEMBL1234270 | 1 | 2 | 4,335 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 9.2861 1.0124 0.9052 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0621 0.5732 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7243 0.7144 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5102 0.3708 -0.7907 C ... |
CHEMBL1230227::en0_A1:S;A3:R;A5:S;A6:S;A9:S;A11:R;A13:S;A39:S;A42:S;A44:S | CHEMBL1230227 | 0 | 6 | 4,337 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 6.5183 -1.3619 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4489 -0.2058 0.1614 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1341 0.4229 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9923 1.7297 0.3206 C ... |
CHEMBL1214185::en0_A2:S;A6:S;A8:R;A10:S;A12:S;A16:R;A18:R;A21:R;A23:S;A25:S;A27:S;A30:S;A34:S;A36:S;A40:R;A51:S;A53:R;A55:R | CHEMBL1214185 | 0 | 2 | 4,343 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n -2.1913 -2.4584 -5.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3760 -1.7758 -4.1113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2565 -2.2067 -2.7284 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6286 -1.2691 -1.7753 O ... |
CHEMBL1213327::en2_A5:S;A9:S;A14:S;A16:S;A27:R;A29:S;A35:S | CHEMBL1213327 | 2 | 13 | 4,345 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n 1.6213 -1.7570 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4827 -0.9583 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7180 -1.4465 -2.7849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7828 0.4282 -1.1525 C ... |
CHEMBL1235551::en0_A21:R | CHEMBL1235551 | 0 | 2 | 4,358 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 1.0809 -1.8091 -1.0399 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3591 -0.9618 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7386 -0.0467 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7308 -0.7394 -1.3981 C ... |
CHEMBL1235551::en1_A21:S | CHEMBL1235551 | 1 | 2 | 4,360 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 2.3156 -1.5673 1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7088 -0.8292 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3122 0.7221 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8196 0.8952 1.4775 C ... |
CHEMBL1234521::en3_A2:R;A5:R;A18:R;A20:R;A24:S;A29:S;A30:S;A32:S | CHEMBL1234521 | 3 | 2 | 4,362 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -4.4804 2.8164 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5014 1.7125 2.5525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7246 1.9023 1.2316 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0946 3.2736 0.9197 C ... |
CHEMBL1235649::en2_A2:R;A4:S;A6:S;A8:S | CHEMBL1235649 | 2 | 1 | 4,364 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n -3.3109 -0.1554 1.4217 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7291 -0.2133 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5156 0.9112 0.1388 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8731 2.0545 -0.5077 O ... |
CHEMBL1235649::en1_A2:S;A4:R;A6:S;A8:S | CHEMBL1235649 | 1 | 1 | 4,365 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n -0.4711 -4.2453 -0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9958 -3.4235 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3937 -2.0524 0.4161 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9751 -2.4018 0.8765 O ... |
CHEMBL1208572::en4_A2:R;A5:R;A7:R;A9:S;A11:R;A13:R;A14:R;A22:R;A24:S;A26:S;A29:R;A31:S;A34:R;A36:R;A39:R;A43:R;A48:S;A51:R | CHEMBL1208572 | 4 | 5 | 4,366 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n 1.5014 1.0041 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9128 0.3615 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1249 -0.5268 0.9919 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1408 -0.0151 0.1101 C ... |
CHEMBL1235649::en3_A2:S;A4:S;A6:S;A8:S | CHEMBL1235649 | 3 | 1 | 4,371 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n -3.7384 0.7670 0.8697 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6298 0.0188 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0197 -0.9140 0.4779 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9231 -1.6139 -0.2585 O ... |
CHEMBL1235649::en0_A2:R;A4:R;A6:S;A8:S | CHEMBL1235649 | 0 | 1 | 4,372 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n -3.6072 1.3605 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8577 0.1921 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3319 0.4039 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8607 1.5822 0.9472 O ... |
CHEMBL1235649::en4_A2:R;A4:R;A6:R;A8:S | CHEMBL1235649 | 4 | 1 | 4,373 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n -3.9636 -0.4182 -1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3058 -0.6379 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7856 -0.6122 0.1650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4452 -0.7741 1.5371 O ... |
CHEMBL1208572::en0_A2:R;A5:R;A7:S;A9:R;A11:S;A13:R;A14:R;A22:S;A24:S;A26:S;A29:S;A31:S;A34:S;A36:S;A39:R;A43:S;A48:R;A51:S | CHEMBL1208572 | 0 | 5 | 4,374 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n -1.9194 -2.8806 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8132 -1.6896 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6860 -0.3205 -0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8411 -0.3609 0.3187 C ... |
CHEMBL1215923::en3_A23:R;A25:S;A28:R;A30:S;A32:S;A50:S;A52:R;A55:R;A57:S;A59:S | CHEMBL1215923 | 3 | 16 | 4,379 | [
"\n RDKit 3D\n\n116121 0 0 0 0 0 0 0 0999 V2000\n 10.3056 2.1717 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0801 2.8629 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5175 4.3338 1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3293 2.8906 2.4865 C ... |
CHEMBL1234391::en0_A2:R;A4:R;A27:R;A29:S;A31:R;A33:S;A37:S | CHEMBL1234391 | 0 | 1 | 4,395 | [
"\n RDKit 3D\n\n 70 75 0 0 0 0 0 0 0 0999 V2000\n -6.3143 -2.2672 -2.7845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7634 -1.3451 -2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2652 -0.9701 -0.6942 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.0198 0.0744 -0.0089 C ... |
CHEMBL1234391::en1_A2:S;A4:R;A27:R;A29:S;A31:R;A33:S;A37:S | CHEMBL1234391 | 1 | 1 | 4,396 | [
"\n RDKit 3D\n\n 70 75 0 0 0 0 0 0 0 0999 V2000\n 6.2631 -1.0766 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7392 -1.3669 1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2468 -0.1139 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.9019 -0.3540 -0.6115 C ... |
CHEMBL1208572::en1_A2:S;A5:R;A7:R;A9:S;A11:R;A13:R;A14:R;A22:S;A24:S;A26:S;A29:S;A31:S;A34:R;A36:S;A39:S;A43:S;A48:S;A51:S | CHEMBL1208572 | 1 | 8 | 4,397 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n -0.1428 -0.3791 -3.0776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0971 0.3091 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6805 1.9198 -2.0579 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8616 2.8570 -1.6434 C ... |
CHEMBL1232653::en2_A15:S;A17:R;A19:R;A23:S;A27:R;A32:S;A34:S;A45:R;A47:S | CHEMBL1232653 | 2 | 14 | 4,405 | [
"\n RDKit 3D\n\n 86 91 0 0 0 0 0 0 0 0999 V2000\n -9.9430 -1.8430 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6855 -1.2418 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7921 -0.1241 0.0670 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.6196 0.5951 -0.4005 C ... |
CHEMBL1236183::en1_A4:S;A6:R;A8:R | CHEMBL1236183 | 1 | 1 | 4,419 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 2.0285 1.5018 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0082 0.1894 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1733 -0.2133 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3293 0.6337 0.4448 O ... |
CHEMBL1236183::en0_A4:R;A6:R;A8:R | CHEMBL1236183 | 0 | 1 | 4,420 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 0.7489 0.8212 -1.9269 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4173 0.2544 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8349 -0.1580 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9110 -1.4484 -0.2721 O ... |
CHEMBL1233940::en3_A7:R;A24:S;A27:S;A38:R;A46:S | CHEMBL1233940 | 3 | 7 | 4,421 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n 3.1611 -1.6447 -3.6014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9197 -2.4672 -2.2708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3206 -1.6190 -2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1683 -3.8007 -2.4649 C ... |
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