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 |
|---|---|---|---|---|---|
CHEMBL1162::en4_A2:R;A6:R;A7:S;A16:R;A17:R;A20:S | CHEMBL1162 | 4 | 1 | 1,190 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.4970 -1.2382 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4529 -0.9042 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3317 0.0365 -0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7234 1.2438 -1.3600 O ... |
CHEMBL1162::en0_A2:R;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1162 | 0 | 1 | 1,191 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.2903 2.5520 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8070 1.3315 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4212 0.2393 0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4037 -0.7052 -0.1741 O ... |
CHEMBL113841::en4_A4:S;A6:R;A8:R;A19:S;A29:S | CHEMBL113841 | 4 | 11 | 1,192 | [
"\n RDKit 3D\n\n103106 0 0 0 0 0 0 0 0999 V2000\n -4.7561 3.5274 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2401 3.1983 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3907 4.6453 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4618 2.0660 -0.4293 C ... |
CHEMBL1165342::en0_A2:S;A18:R;A25:S | CHEMBL1165342 | 0 | 1 | 1,203 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -3.5606 2.4544 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6937 1.3209 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7737 0.4895 0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4423 -0.3224 1.3953 C ... |
CHEMBL1165411::en0_A13:S;A14:S | CHEMBL1165411 | 0 | 1 | 1,204 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.6388 -2.1428 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4424 -1.8487 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2340 -1.0757 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3562 -1.0508 -0.0336 C ... |
CHEMBL115::en3_A7:R;A21:S;A24:S;A35:R;A43:S | CHEMBL115 | 3 | 9 | 1,205 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n 3.8415 4.7502 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8428 3.3440 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3347 3.9632 2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7416 2.9323 3.6126 C ... |
CHEMBL1165342::en4_A2:S;A18:R;A25:R | CHEMBL1165342 | 4 | 1 | 1,214 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -3.1446 0.7717 -2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1556 -0.1816 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7292 0.8150 -0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8547 1.3779 0.6935 C ... |
CHEMBL116::en1_A6:R;A8:S;A20:R | CHEMBL116 | 1 | 8 | 1,215 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -3.5700 -1.8050 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3326 -0.4916 2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4745 0.4566 3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1318 0.0788 1.1171 C ... |
CHEMBL1162175::en3_A15:S;A17:S;A24:S;A26:S;A36:S | CHEMBL1162175 | 3 | 2 | 1,223 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 8.7714 1.5659 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2156 0.6108 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4146 -0.2628 1.4711 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1424 -0.2296 1.5237 C ... |
CHEMBL1165411::en2_A13:S;A14:R | CHEMBL1165411 | 2 | 1 | 1,225 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 3.3932 -3.5793 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0514 -2.9852 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3064 -1.6491 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0391 -1.3549 0.3570 C ... |
CHEMBL115::en0_A7:S;A21:R;A24:S;A35:R;A43:S | CHEMBL115 | 0 | 11 | 1,226 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n -6.8750 -4.7137 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3052 -4.6378 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4134 -5.2885 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8451 -4.7244 -1.8225 C ... |
CHEMBL1165342::en2_A2:S;A18:S;A25:S | CHEMBL1165342 | 2 | 1 | 1,237 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -3.1016 3.1340 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5827 1.5391 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5716 1.0328 -0.0681 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0476 0.8464 1.3431 C ... |
CHEMBL1096896::en4_A5:R;A7:S;A53:S;A55:S | CHEMBL1096896 | 4 | 19 | 1,238 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -8.8044 7.7395 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7084 6.5563 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3384 6.7095 0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4692 5.5859 0.3356 C ... |
CHEMBL1165411::en1_A13:R;A14:S | CHEMBL1165411 | 1 | 2 | 1,257 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -1.8995 -2.8146 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3282 -1.8720 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9870 -0.5364 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0638 -0.5937 -0.0671 C ... |
CHEMBL1165342::en3_A2:R;A18:S;A25:S | CHEMBL1165342 | 3 | 1 | 1,259 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.7394 1.5858 2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9643 0.2210 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8652 0.5418 -0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1694 0.5988 -0.6839 C ... |
CHEMBL1162175::en4_A15:R;A17:R;A24:R;A26:S;A36:S | CHEMBL1162175 | 4 | 3 | 1,260 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 7.4588 2.4750 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0566 2.5603 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2973 1.5707 -2.1338 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7379 1.0059 -1.0633 C ... |
CHEMBL1165::en0_A5:S;A15:R;A32:R | CHEMBL1165 | 0 | 5 | 1,263 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -5.7518 -3.7765 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1557 -4.1758 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4397 -2.7822 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1248 -1.8845 1.0754 C ... |
CHEMBL1162175::en0_A15:R;A17:R;A24:S;A26:S;A36:S | CHEMBL1162175 | 0 | 3 | 1,268 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 5.9930 -4.0864 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9073 -3.6392 -2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7554 -3.3591 -1.7747 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3383 -2.2147 -1.3340 C ... |
CHEMBL1165::en1_A5:R;A15:R;A32:R | CHEMBL1165 | 1 | 6 | 1,271 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -4.9030 -0.1160 4.1705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3074 -0.1806 4.1254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9222 0.4645 2.8057 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7909 -0.5159 1.8482 C ... |
CHEMBL1162175::en2_A15:R;A17:S;A24:S;A26:S;A36:S | CHEMBL1162175 | 2 | 3 | 1,277 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -7.6084 -4.5584 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7208 -3.3166 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4325 -2.4140 -0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9217 -1.4976 0.6037 C ... |
CHEMBL1165::en3_A5:R;A15:S;A32:R | CHEMBL1165 | 3 | 5 | 1,280 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -6.4551 -2.8237 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0829 -3.7978 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0278 -2.7337 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2154 -2.0783 0.6560 C ... |
CHEMBL113841::en2_A4:S;A6:S;A8:S;A19:S;A29:S | CHEMBL113841 | 2 | 11 | 1,285 | [
"\n RDKit 3D\n\n103106 0 0 0 0 0 0 0 0999 V2000\n -8.1930 2.5922 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4158 1.1098 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4146 0.2053 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2084 0.8403 1.5228 C ... |
CHEMBL113841::en1_A4:R;A6:R;A8:S;A19:S;A29:S | CHEMBL113841 | 1 | 13 | 1,296 | [
"\n RDKit 3D\n\n103106 0 0 0 0 0 0 0 0999 V2000\n -6.7280 -0.3342 -2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6249 0.9170 -2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6949 1.9216 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1189 1.7580 -2.6966 C ... |
CHEMBL1161::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1161 | 1 | 1 | 1,309 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 2.8676 0.0824 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6482 0.0955 -1.7024 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5369 -0.4763 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3597 -0.8677 -1.2053 C ... |
CHEMBL1169490::en3_A5:R;A7:R;A9:S | CHEMBL1169490 | 3 | 1 | 1,310 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 5.1470 0.3032 -0.3544 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8929 0.0178 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1110 0.8613 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8545 0.6902 0.5331 C ... |
CHEMBL115::en2_A7:S;A21:S;A24:S;A35:R;A43:S | CHEMBL115 | 2 | 11 | 1,311 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n -4.7683 -4.3997 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5740 -4.2137 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9206 -4.4252 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1396 -4.6877 -0.6287 C ... |
CHEMBL1161::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1161 | 2 | 1 | 1,322 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 1.3604 3.2587 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2661 1.6221 -1.2219 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1110 1.5675 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6122 0.4168 -0.9636 C ... |
CHEMBL1161::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1161 | 3 | 1 | 1,323 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -2.7462 2.1639 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4350 1.0574 -1.4252 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1175 2.0521 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7752 1.0372 -0.2724 C ... |
CHEMBL1169490::en2_A5:S;A7:R;A9:S | CHEMBL1169490 | 2 | 1 | 1,324 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.3780 1.3320 -0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2959 0.4971 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1725 -0.2622 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0601 -0.9285 0.9699 C ... |
CHEMBL1165::en2_A5:S;A15:S;A32:R | CHEMBL1165 | 2 | 5 | 1,325 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n 5.4252 1.8320 -2.7378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0928 1.3427 -3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3749 0.8897 -2.0865 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9319 1.6086 -1.1262 C ... |
CHEMBL113841::en0_A4:S;A6:R;A8:S;A19:S;A29:S | CHEMBL113841 | 0 | 12 | 1,330 | [
"\n RDKit 3D\n\n103106 0 0 0 0 0 0 0 0999 V2000\n -7.4929 -2.2820 -3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6146 -2.1799 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3375 -0.9338 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0824 -1.5357 -2.2621 C ... |
CHEMBL1169490::en0_A5:S;A7:S;A9:S | CHEMBL1169490 | 0 | 1 | 1,342 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5552 -0.4516 -1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4703 -0.4952 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4593 0.1509 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3180 0.2067 1.3875 C ... |
CHEMBL115::en4_A7:S;A21:R;A24:R;A35:R;A43:S | CHEMBL115 | 4 | 9 | 1,343 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n 1.7135 -3.4047 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4574 -3.3449 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8157 -3.8813 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6339 -3.5890 -1.9125 C ... |
CHEMBL1171272::en0_A2:S;A4:R | CHEMBL1171272 | 0 | 2 | 1,352 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -3.0881 1.5172 0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1128 0.1935 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7861 -0.3820 -0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2285 -1.1290 -1.4800 Cl... |
CHEMBL1169490::en1_A5:R;A7:S;A9:S | CHEMBL1169490 | 1 | 1 | 1,354 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9039 0.4576 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6978 -0.1047 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 -1.2630 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1174 -1.5702 -0.1323 C ... |
CHEMBL1171272::en1_A2:R;A4:R | CHEMBL1171272 | 1 | 2 | 1,355 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -3.6889 1.4508 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9283 0.0021 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3948 0.3774 -0.0850 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8753 0.6577 1.6114 Cl... |
CHEMBL1167::en2_A2:R;A3:R;A5:S;A8:S;A10:S;A15:S;A18:R;A20:R;A21:R | CHEMBL1167 | 2 | 1 | 1,357 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.2550 -2.6311 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2626 -2.0224 1.5539 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3098 -0.3773 1.2972 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7045 -0.0036 -0.1054 C ... |
CHEMBL1161::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1161 | 4 | 1 | 1,358 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.9355 2.1755 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5967 0.8748 -0.3515 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6852 0.7269 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2114 -0.3643 -1.0063 C ... |
CHEMBL1169490::en4_A5:S;A7:S;A9:R | CHEMBL1169490 | 4 | 1 | 1,359 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9808 0.0669 -0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7421 0.0678 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2531 1.5792 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9905 1.6478 0.3974 C ... |
CHEMBL1171272::en2_A2:S;A4:S | CHEMBL1171272 | 2 | 2 | 1,360 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 3.0665 0.5395 1.2221 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9405 -0.2725 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5437 0.6195 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0802 2.2457 -0.1695 Cl... |
CHEMBL114::en3_A7:R;A9:R;A14:S;A18:S;A20:S;A31:S | CHEMBL114 | 3 | 11 | 1,362 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -4.5644 -4.5973 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0479 -4.0355 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2527 -4.1737 2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4192 -4.1754 1.3393 C ... |
CHEMBL1167::en3_A2:S;A3:R;A5:S;A8:S;A10:S;A15:S;A18:R;A20:R;A21:R | CHEMBL1167 | 3 | 1 | 1,373 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.1008 2.9307 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4588 1.6841 0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5328 0.7755 0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7450 -0.3842 -0.2585 C ... |
CHEMBL1171272::en3_A2:R;A4:S | CHEMBL1171272 | 3 | 2 | 1,374 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.7656 1.2691 0.7994 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9776 -0.0722 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4353 0.1170 -0.6866 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8385 -0.1990 -1.8646 Cl... |
CHEMBL114::en1_A7:R;A9:S;A14:S;A18:S;A20:S;A31:S | CHEMBL114 | 1 | 11 | 1,376 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -4.8358 2.5500 -3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2869 2.0989 -2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5417 1.5408 -3.8215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4588 3.6060 -2.4518 C ... |
CHEMBL1172928::en1_A1:R;A8:R | CHEMBL1172928 | 1 | 1 | 1,387 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -0.9914 -2.0604 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3728 -0.8760 -1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2994 0.3913 -1.2393 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2834 0.4797 -0.2214 C ... |
CHEMBL114::en0_A7:S;A9:S;A14:S;A18:S;A20:S;A31:S | CHEMBL114 | 0 | 13 | 1,388 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -7.4859 -3.1087 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8942 -3.3807 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9834 -2.7949 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2549 -4.6070 0.6575 C ... |
CHEMBL1173532::en3_A3:R;A8:R | CHEMBL1173532 | 3 | 1 | 1,401 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 3.7940 1.1663 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5171 -0.3516 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5340 -0.6445 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2628 -0.0008 0.5685 C ... |
CHEMBL1161::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1161 | 0 | 1 | 1,402 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 1.7836 -2.6969 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4957 -1.7985 -0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0366 -1.4864 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0009 -0.2462 1.0683 C ... |
CHEMBL1173532::en1_A3:R;A8:S | CHEMBL1173532 | 1 | 1 | 1,403 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -2.2891 2.8033 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8242 1.2546 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4202 1.0391 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8950 -0.4386 0.4538 C ... |
CHEMBL1173655::en0_A29:R | CHEMBL1173655 | 0 | 1 | 1,404 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -6.2480 -3.3199 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3075 -2.1069 0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0358 -1.0714 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4367 -1.4824 -1.0329 C ... |
CHEMBL1172928::en0_A1:S;A8:R | CHEMBL1172928 | 0 | 1 | 1,405 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -0.2772 0.2344 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4020 0.8027 0.5023 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8050 0.9623 0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1509 -0.2708 -0.6126 C ... |
CHEMBL1136::en1_A2:S;A6:S;A10:R;A12:R;A14:S;A16:S;A19:R;A23:R;A25:R;A30:S;A34:S;A36:R;A56:R | CHEMBL1136 | 1 | 3 | 1,406 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n 0.3064 -6.2508 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1322 -5.2070 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0890 -3.7211 1.1745 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5230 -4.0095 -0.1347 O ... |
CHEMBL1172928::en2_A1:S;A8:S | CHEMBL1172928 | 2 | 1 | 1,409 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -0.0223 -2.5172 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4625 -1.3686 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7496 -0.9374 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2875 0.2869 0.0273 C ... |
CHEMBL1172928::en3_A1:R;A8:S | CHEMBL1172928 | 3 | 1 | 1,410 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 0.1271 -1.4722 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3233 -0.2353 -0.8824 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7148 0.1719 -1.1066 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5846 -0.2615 -0.0568 C ... |
CHEMBL1175::en1_A4:R | CHEMBL1175 | 1 | 4 | 1,411 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -2.4730 3.1291 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5965 1.5738 0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0794 0.7955 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1550 -0.6481 1.0343 C ... |
CHEMBL1168::en0_A5:S;A15:R;A20:S;A25:S;A29:S | CHEMBL1168 | 0 | 4 | 1,415 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 3.3117 4.1715 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0660 3.4721 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1255 2.2587 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3454 1.6031 0.7837 C ... |
CHEMBL1168::en1_A5:R;A15:R;A20:S;A25:S;A29:S | CHEMBL1168 | 1 | 4 | 1,419 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -0.2096 -4.0940 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0354 -3.5000 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0841 -1.9343 -1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6340 -1.7710 0.1739 C ... |
CHEMBL1173532::en0_A3:S;A8:S | CHEMBL1173532 | 0 | 1 | 1,423 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -3.8791 1.8569 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6751 0.2964 0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3714 0.1303 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2083 0.2427 -0.4232 C ... |
CHEMBL117348::en1_A10:S;A20:R | CHEMBL117348 | 1 | 3 | 1,424 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -8.6333 2.4354 -2.1280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4017 1.7585 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3505 2.7417 -1.3333 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1335 2.3156 -0.6490 C ... |
CHEMBL1173532::en2_A3:S;A8:R | CHEMBL1173532 | 2 | 1 | 1,427 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -2.2621 2.0641 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8531 0.7200 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8394 1.1525 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5354 -0.1991 -0.7846 C ... |
CHEMBL1173655::en3_A29:S | CHEMBL1173655 | 3 | 3 | 1,428 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -3.9232 0.4491 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9593 -0.2678 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0832 0.5079 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8931 -1.5505 0.1883 C ... |
CHEMBL118218::en0_A11:S | CHEMBL118218 | 0 | 1 | 1,431 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 3.6870 1.7408 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3539 1.1131 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9164 0.0675 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8731 -1.1741 -0.0972 C ... |
CHEMBL117348::en2_A10:R;A20:S | CHEMBL117348 | 2 | 2 | 1,432 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -8.8336 2.0571 -1.4442 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5611 1.2178 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7509 1.1741 -2.1037 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5178 0.3861 -1.9558 C ... |
CHEMBL1175::en0_A4:S | CHEMBL1175 | 0 | 3 | 1,434 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 1.6355 1.4833 3.3728 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9977 1.1998 2.0573 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1100 0.0488 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4520 -0.0145 0.0616 C ... |
CHEMBL1182714::en1_A22:S | CHEMBL1182714 | 1 | 2 | 1,437 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 6.8289 1.5321 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7259 0.0189 -1.0404 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4150 -0.1492 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4996 -0.4192 -0.2358 C ... |
CHEMBL118218::en1_A11:R | CHEMBL118218 | 1 | 1 | 1,439 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 3.5552 2.1897 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2995 1.3526 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0096 0.2525 0.1345 C 0 0 0 0 0 3 0 0 0 0 0 0\n 3.0505 -0.9089 0.3814 C ... |
CHEMBL117348::en0_A10:R;A20:R | CHEMBL117348 | 0 | 2 | 1,440 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -8.6196 3.1523 0.4594 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4054 2.1859 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2230 2.9629 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9660 2.2326 0.3645 C ... |
CHEMBL1136::en4_A2:S;A6:S;A10:R;A12:S;A14:S;A16:R;A19:R;A23:S;A25:R;A30:R;A34:S;A36:R;A56:R | CHEMBL1136 | 4 | 5 | 1,442 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n 2.2497 4.0887 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4529 2.6591 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8730 1.6366 1.6487 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5553 1.6110 1.9242 O ... |
CHEMBL1173655::en2_A29:R | CHEMBL1173655 | 2 | 3 | 1,447 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.9611 -1.5878 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6811 -2.1953 -0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9896 -1.0200 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0754 -2.4141 -1.3165 C ... |
CHEMBL1170::en1_A5:S;A8:R;A9:R;A18:R;A20:R;A23:S | CHEMBL1170 | 1 | 1 | 1,450 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.8057 0.0608 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9451 -0.7148 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5373 -0.6307 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6865 -0.8004 -2.4183 O ... |
CHEMBL1182714::en0_A22:R | CHEMBL1182714 | 0 | 1 | 1,451 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 5.4219 0.4604 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2846 0.0003 0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1854 -1.0820 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1234 -1.3178 -1.5681 C ... |
CHEMBL113841::en3_A4:R;A6:S;A8:S;A19:S;A29:S | CHEMBL113841 | 3 | 16 | 1,452 | [
"\n RDKit 3D\n\n103106 0 0 0 0 0 0 0 0999 V2000\n -7.9907 -0.8807 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1468 -2.1457 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6821 -2.0601 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5182 -1.7068 -0.0488 C ... |
CHEMBL1173655::en1_A29:S | CHEMBL1173655 | 1 | 3 | 1,468 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 4.7215 2.3412 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4093 1.4611 -2.2588 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1829 2.1674 -3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6347 0.2002 -2.1206 C ... |
CHEMBL1185::en0_A13:R | CHEMBL1185 | 0 | 2 | 1,471 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 4.4385 2.0450 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3651 1.5624 0.4357 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6229 2.1453 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0526 0.3589 0.3083 C ... |
CHEMBL1170::en4_A5:R;A8:R;A9:S;A18:R;A20:R;A23:S | CHEMBL1170 | 4 | 1 | 1,473 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.5531 1.7619 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3852 0.7530 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7193 0.5516 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2042 0.7328 0.8763 O ... |
CHEMBL1185::en1_A13:S | CHEMBL1185 | 1 | 3 | 1,474 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 4.9647 1.1194 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0877 0.1066 0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7433 -0.8823 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0448 0.0088 1.7152 C ... |
CHEMBL1136::en3_A2:S;A6:R;A10:R;A12:R;A14:R;A16:R;A19:R;A23:R;A25:S;A30:R;A34:R;A36:R;A56:R | CHEMBL1136 | 3 | 6 | 1,477 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n 1.0493 1.9009 -5.5065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7018 1.4000 -3.9718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6057 0.5652 -3.2715 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8556 -0.3070 -2.4492 O ... |
CHEMBL117348::en3_A10:S;A20:S | CHEMBL117348 | 3 | 3 | 1,483 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 8.0488 3.3390 -0.2895 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0209 2.3500 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8905 3.0944 -0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8240 2.2998 -0.0057 C ... |
CHEMBL1136::en0_A2:S;A6:S;A10:S;A12:S;A14:R;A16:R;A19:S;A23:R;A25:S;A30:R;A34:R;A36:S;A56:R | CHEMBL1136 | 0 | 5 | 1,486 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n 2.8193 -2.2266 4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7719 -1.4809 3.0439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4182 -0.6280 3.0099 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5825 -1.6481 2.5221 O ... |
CHEMBL1168::en4_A5:S;A15:R;A20:R;A25:S;A29:S | CHEMBL1168 | 4 | 6 | 1,491 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -2.6261 4.6448 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1704 3.2109 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3667 2.2552 1.2579 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4154 1.6505 0.0545 C ... |
CHEMBL1136::en2_A2:R;A6:S;A10:R;A12:R;A14:R;A16:S;A19:S;A23:S;A25:S;A30:S;A34:S;A36:R;A56:S | CHEMBL1136 | 2 | 6 | 1,497 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n -1.9417 -4.4830 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7474 -3.6905 3.8165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1105 -3.1026 2.5766 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6717 -2.7243 1.5186 O ... |
CHEMBL1168::en2_A5:S;A15:S;A20:S;A25:S;A29:S | CHEMBL1168 | 2 | 5 | 1,503 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -0.3975 -2.9542 2.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2228 -3.3503 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3133 -1.8978 0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4538 -1.3914 0.4804 C ... |
CHEMBL1167::en1_A2:S;A3:S;A5:S;A8:S;A10:S;A15:S;A18:R;A20:R;A21:R | CHEMBL1167 | 1 | 1 | 1,508 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.2601 -0.3173 -3.4011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0443 -0.6327 -1.8567 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1667 0.5795 -1.2406 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3884 0.6144 0.2614 C ... |
CHEMBL1168::en3_A5:R;A15:S;A20:S;A25:S;A29:S | CHEMBL1168 | 3 | 5 | 1,509 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 2.2112 5.4057 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1993 4.0181 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4760 3.0207 -0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2773 2.3676 0.2506 C ... |
CHEMBL1166::en1_A1:R;A14:R;A27:S;A30:R | CHEMBL1166 | 1 | 7 | 1,514 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 7.7009 0.0767 -2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3665 -0.5191 -1.7694 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.8514 0.6015 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5654 0.2339 -0.3582 N ... |
CHEMBL1166::en3_A1:R;A14:S;A27:S;A30:R | CHEMBL1166 | 3 | 6 | 1,521 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 5.6633 -2.9038 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0096 -1.8571 0.8809 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.6676 -2.0051 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0198 -0.8640 -0.1053 N ... |
CHEMBL1170::en0_A5:R;A8:R;A9:R;A18:R;A20:R;A23:S | CHEMBL1170 | 0 | 1 | 1,527 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.7218 -1.5099 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3302 -1.9664 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6032 -0.4607 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1799 0.5961 0.8069 O ... |
CHEMBL1188395::en0_A8:R | CHEMBL1188395 | 0 | 1 | 1,528 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -2.9791 1.8469 -0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2370 0.6070 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1751 -0.5351 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1193 -1.4673 0.2266 C ... |
CHEMBL1166::en0_A1:S;A14:R;A27:S;A30:R | CHEMBL1166 | 0 | 6 | 1,529 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -5.9911 -2.2946 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9248 -2.0453 -0.1775 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5427 -0.3477 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5320 0.0146 0.6833 N ... |
CHEMBL1166::en2_A1:S;A14:S;A27:S;A30:R | CHEMBL1166 | 2 | 7 | 1,535 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 1.8617 2.2260 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3600 1.6043 1.5212 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5421 1.7413 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8055 0.6419 -0.5424 N ... |
CHEMBL1188395::en1_A8:S | CHEMBL1188395 | 1 | 1 | 1,542 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 1.9722 -0.7689 1.6797 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8613 -1.1751 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4976 0.0264 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4338 0.8489 -1.1497 C ... |
CHEMBL1186610::en1_A10:R;A12:S | CHEMBL1186610 | 1 | 2 | 1,543 | [
"\n RDKit 3D\n\n 52 52 0 0 0 0 0 0 0 0999 V2000\n -3.4267 3.1585 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2411 1.6777 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9540 0.6867 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6527 -0.6662 -0.4065 C ... |
CHEMBL1166::en4_A1:S;A14:R;A27:R;A30:R | CHEMBL1166 | 4 | 9 | 1,545 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 5.0355 -3.5411 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6310 -2.6433 0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3255 -1.1486 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9555 -0.1658 0.5118 N ... |
CHEMBL1182833::en1_achiral | CHEMBL1182833 | 1 | 20 | 1,554 | [
"\n RDKit 3D\n\n154157 0 0 0 0 0 0 0 0999 V2000\n 11.5766 -1.3005 -5.1275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0295 -0.9625 -3.7785 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0947 -0.5942 -2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8320 -0.9292 -2.9975 C ... |
CHEMBL1170::en3_A5:S;A8:S;A9:R;A18:R;A20:R;A23:S | CHEMBL1170 | 3 | 1 | 1,574 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.3273 -0.6110 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6624 -0.8539 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3733 0.1144 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9684 0.5163 1.9620 O ... |
CHEMBL1171829::en0_A1:S | CHEMBL1171829 | 0 | 4 | 1,575 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -2.3353 3.9322 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2412 2.6153 0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4984 1.7645 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9538 0.4689 0.2264 C ... |
CHEMBL1171829::en1_A1:R | CHEMBL1171829 | 1 | 4 | 1,579 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -2.4052 -3.8531 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0281 -2.8938 -0.9297 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1951 -1.5308 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6411 -0.3030 -0.9109 C ... |
CHEMBL1170::en2_A5:R;A8:S;A9:R;A18:R;A20:R;A23:S | CHEMBL1170 | 2 | 1 | 1,583 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.3230 -1.0969 -3.1519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5741 -1.9063 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6344 -0.8306 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5087 0.0089 -0.4736 O ... |
CHEMBL1186581::en1_A8:R;A9:S;A12:R;A14:S | CHEMBL1186581 | 1 | 1 | 1,584 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n 7.4428 0.6999 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0388 0.5472 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4471 1.6551 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1582 1.6313 -1.3073 C ... |
CHEMBL1167::en0_A2:R;A3:S;A5:S;A8:S;A10:S;A15:S;A18:R;A20:R;A21:R | CHEMBL1167 | 0 | 1 | 1,585 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.9594 3.1679 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6640 1.5836 0.7599 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7537 1.0465 -0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6766 -0.4544 0.3771 C ... |
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