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 |
|---|---|---|---|---|---|
CHEMBL2105135::en0_A8:S | CHEMBL2105135 | 0 | 1 | 16,131 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 5.4264 -0.0386 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4009 -0.7410 1.2178 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1826 -0.3233 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0079 0.3060 -0.5196 C ... |
CHEMBL2105010::en3_A1:S;A12:S;A13:S;A16:R;A18:R;A21:S | CHEMBL2105010 | 3 | 1 | 16,132 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.1445 0.9578 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8499 0.4151 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3657 1.8073 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9422 1.7615 -0.6564 C ... |
CHEMBL2105099::en4_A1:R;A3:R;A12:S;A14:S;A16:S | CHEMBL2105099 | 4 | 2 | 16,133 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n -3.8263 1.0769 -1.6828 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8934 0.8608 -0.4754 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5771 0.8182 -0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5169 0.5610 0.0271 C ... |
CHEMBL2105099::en3_A1:S;A3:S;A12:R;A14:S;A16:S | CHEMBL2105099 | 3 | 2 | 16,135 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 1.9168 2.2708 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3482 0.9250 0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2529 0.6225 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3705 -0.0677 0.4238 C ... |
CHEMBL2104989::en3_A9:S;A11:R;A12:R;A16:S;A29:R;A31:S;A34:S | CHEMBL2104989 | 3 | 4 | 16,137 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -7.9600 1.7155 -2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8845 1.0698 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8021 0.4212 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4248 0.6544 -0.7172 C ... |
CHEMBL2105099::en2_A1:R;A3:S;A12:R;A14:S;A16:S | CHEMBL2105099 | 2 | 2 | 16,141 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 2.8299 -0.9862 1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0340 -0.1707 1.3135 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7408 -0.3747 1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3098 -1.0539 0.1473 C ... |
CHEMBL2105116::en1_A10:S;A12:R;A15:R;A17:S | CHEMBL2105116 | 1 | 1 | 16,143 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 3.5104 1.8071 -1.2541 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2937 0.4643 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2540 -0.0544 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1198 -1.2490 0.6776 C ... |
CHEMBL2104989::en2_A9:R;A11:R;A12:R;A16:S;A29:R;A31:S;A34:S | CHEMBL2104989 | 2 | 5 | 16,144 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n 6.9041 -0.5514 3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1112 -0.7378 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0017 -0.7164 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8966 -0.1921 1.2887 C ... |
CHEMBL2105116::en3_A10:S;A12:S;A15:R;A17:S | CHEMBL2105116 | 3 | 1 | 16,149 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n -2.1317 -1.5206 2.9315 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3863 -0.8665 2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5554 -0.2827 1.8641 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8657 0.5943 0.9045 C ... |
CHEMBL2105074::en4_A4:S;A16:R;A20:S;A25:S | CHEMBL2105074 | 4 | 3 | 16,150 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -3.5158 -0.7627 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0484 -2.1204 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8590 -3.1328 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1339 -1.5997 1.5048 C ... |
CHEMBL2104989::en1_A9:S;A11:S;A12:R;A16:S;A29:R;A31:S;A34:S | CHEMBL2104989 | 1 | 5 | 16,153 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n 5.7255 -0.9022 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8245 0.0823 -2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7574 0.7600 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3284 -0.1042 -0.8257 C ... |
CHEMBL2104955::en2_A2:R;A12:S;A14:S;A15:R;A21:R;A23:S | CHEMBL2104955 | 2 | 2 | 16,158 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 6.9941 1.0292 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2569 0.0111 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4863 -0.8275 -1.3029 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.8382 -0.8157 -2.6916 O ... |
CHEMBL2105116::en0_A10:R;A12:R;A15:R;A17:S | CHEMBL2105116 | 0 | 1 | 16,160 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 2.0221 2.6386 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3159 1.1135 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5493 0.8871 -0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9426 -0.4809 -0.3762 C ... |
CHEMBL2105116::en4_A10:R;A12:R;A15:S;A17:S | CHEMBL2105116 | 4 | 2 | 16,161 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 3.0614 -2.4744 -0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9618 -1.3627 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7612 -0.5648 -1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6839 0.7117 -1.6190 C ... |
CHEMBL2105160::en3_A1:R | CHEMBL2105160 | 3 | 2 | 16,163 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -2.3076 -2.5284 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9382 -1.2504 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7522 -0.6378 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4510 -0.0594 0.2335 C ... |
CHEMBL2105160::en2_A1:S | CHEMBL2105160 | 2 | 2 | 16,165 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -2.9676 1.8746 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1430 0.3655 0.8278 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8865 0.8964 0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4541 0.4940 0.4753 C ... |
CHEMBL2105160::en0_A1:S | CHEMBL2105160 | 0 | 2 | 16,167 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -2.7483 1.4778 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1911 0.4804 -0.2759 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9603 -0.0370 -0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3686 0.3617 -0.3524 C ... |
CHEMBL2105160::en1_A1:R | CHEMBL2105160 | 1 | 3 | 16,169 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -3.3579 0.0966 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3703 0.0502 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0523 -0.3223 0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2159 0.2186 0.6284 C ... |
CHEMBL2105033::en0_A25:S | CHEMBL2105033 | 0 | 13 | 16,172 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -3.1498 -5.4185 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0509 -5.0820 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1051 -3.5511 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0044 -3.1154 0.4012 C ... |
CHEMBL2105063::en4_A9:R;A10:S;A27:S;A30:S | CHEMBL2105063 | 4 | 5 | 16,185 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -6.1005 0.3971 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4956 -0.7936 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6501 -0.5650 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7342 -1.9711 -0.1337 C ... |
CHEMBL2105136::en3_A9:R;A10:S;A22:S;A23:S;A29:R | CHEMBL2105136 | 3 | 1 | 16,190 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n -3.0053 5.3358 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9389 4.1458 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3238 3.0730 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5697 2.6368 0.0593 C ... |
CHEMBL2105136::en1_A9:R;A10:R;A22:S;A23:S;A29:R | CHEMBL2105136 | 1 | 1 | 16,191 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n -1.5947 5.1850 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9132 3.7148 0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6284 2.8551 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7482 2.8838 -0.3140 C ... |
CHEMBL2105109::en0_A2:S;A5:R;A7:R | CHEMBL2105109 | 0 | 2 | 16,192 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -4.9492 0.4451 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4851 0.1872 0.8837 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9753 -0.9225 0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4125 -1.1992 -0.9120 C ... |
CHEMBL2105170::en0_A1:S;A4:R;A5:S;A15:R;A16:S;A19:S | CHEMBL2105170 | 0 | 1 | 16,194 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 2.1114 -0.5255 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0898 0.1416 0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7970 1.8022 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4066 2.1041 0.5344 C ... |
CHEMBL2105162::en2_A14:R;A22:R | CHEMBL2105162 | 2 | 4 | 16,195 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.0942 0.2189 -2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3510 -0.2262 -1.0856 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9844 0.3353 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6415 0.8707 -1.9077 O ... |
CHEMBL2105162::en1_A14:S;A22:S | CHEMBL2105162 | 1 | 4 | 16,199 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.9692 1.8086 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3688 0.5343 0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8628 0.1608 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3191 -0.7208 1.9070 O ... |
CHEMBL2105134::en0_A2:S;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL2105134 | 0 | 1 | 16,203 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.4411 -2.2353 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5808 -1.1167 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5883 -0.7294 -0.0416 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2334 -0.9182 -1.2570 O ... |
CHEMBL2105166::en0_A19:S;A28:S | CHEMBL2105166 | 0 | 3 | 16,204 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 8.1677 -2.6158 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7167 -2.1620 2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3166 -1.9400 2.0874 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7913 -0.9005 1.5872 C ... |
CHEMBL2105166::en3_A19:R;A28:R | CHEMBL2105166 | 3 | 4 | 16,207 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 6.1522 -1.9729 -2.6758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2442 -0.7132 -3.0094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1756 0.2247 -2.4452 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3702 0.5813 -1.1778 C ... |
CHEMBL2105162::en3_A14:S;A22:R | CHEMBL2105162 | 3 | 6 | 16,211 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -0.6871 0.8397 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1183 0.1485 0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4169 0.8100 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9868 1.5751 1.2499 O ... |
CHEMBL2105134::en1_A2:R;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL2105134 | 1 | 1 | 16,217 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.8787 -0.2669 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9600 -0.2142 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6654 -0.8775 -0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9737 -2.2732 -0.4273 O ... |
CHEMBL2105136::en4_A9:S;A10:R;A22:R;A23:S;A29:R | CHEMBL2105136 | 4 | 2 | 16,218 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n 1.0064 -4.4669 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8657 -3.3526 -1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0951 -2.4015 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7079 -2.8029 0.3931 C ... |
CHEMBL2105087::en2_A9:R;A10:S;A13:R;A14:S;A16:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2105087 | 2 | 2 | 16,220 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 8.7657 -0.6698 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9922 -0.6705 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5480 -0.7495 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7558 -0.2707 0.9262 C ... |
CHEMBL2105136::en0_A9:S;A10:R;A22:S;A23:S;A29:R | CHEMBL2105136 | 0 | 1 | 16,222 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n -0.1890 4.9709 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1272 3.3916 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8792 2.7626 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0082 3.0762 -0.0111 C ... |
CHEMBL2105134::en3_A2:R;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL2105134 | 3 | 1 | 16,223 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.9630 1.4049 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0372 0.1109 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6313 0.8645 0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4103 1.5472 1.5101 O ... |
CHEMBL2105166::en1_A19:R;A28:S | CHEMBL2105166 | 1 | 5 | 16,224 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 3.4982 -2.9174 -2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0760 -3.2445 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2553 -1.7479 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5107 -1.1617 -0.3259 C ... |
CHEMBL2105134::en2_A2:S;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL2105134 | 2 | 1 | 16,229 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.5494 0.7621 2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4129 0.6445 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1482 -0.0565 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0979 0.2253 -0.8041 O ... |
CHEMBL2105162::en0_A14:R;A22:S | CHEMBL2105162 | 0 | 4 | 16,230 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -0.5961 0.0444 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1416 -0.5191 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0193 0.0738 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3561 -0.2938 1.3002 O ... |
CHEMBL2105166::en2_A19:S;A28:R | CHEMBL2105166 | 2 | 5 | 16,234 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 8.4358 2.0963 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7658 0.6782 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4055 1.2281 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6626 0.2065 0.3503 C ... |
CHEMBL2105109::en1_A2:R;A5:S;A7:S | CHEMBL2105109 | 1 | 2 | 16,239 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -4.6759 1.4417 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3047 0.6586 0.6174 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8829 0.9968 -0.7753 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5210 -0.1862 -1.5230 C ... |
CHEMBL2105087::en3_A9:S;A10:S;A13:R;A14:S;A16:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2105087 | 3 | 1 | 16,241 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 7.1961 1.4666 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5764 -0.0769 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6754 -0.0843 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1902 -1.5239 1.5967 C ... |
CHEMBL2105087::en0_A9:R;A10:R;A13:R;A14:S;A16:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2105087 | 0 | 2 | 16,242 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 7.6242 1.1168 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3956 0.2359 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9559 0.0713 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7522 -0.8822 -0.6751 C ... |
CHEMBL2105187::en4_A2:R;A8:S;A10:S | CHEMBL2105187 | 4 | 3 | 16,244 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.0555 1.2200 -2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0680 -0.0756 -1.1106 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4709 -1.1187 -1.4683 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1777 -2.1168 -0.5152 C ... |
CHEMBL2105187::en2_A2:R;A8:R;A10:R | CHEMBL2105187 | 2 | 3 | 16,247 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.4828 0.3952 2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3783 0.2515 1.2614 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6714 1.6165 0.6905 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0948 1.7628 -0.7473 C ... |
CHEMBL2105107::en1_A1:S;A9:S;A12:R;A18:S;A21:R;A27:R | CHEMBL2105107 | 1 | 3 | 16,250 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -3.0321 0.0068 -3.3968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0133 1.0340 -2.3830 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4607 1.4982 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9881 0.3113 -1.3812 C ... |
CHEMBL2105136::en2_A9:S;A10:S;A22:S;A23:S;A29:R | CHEMBL2105136 | 2 | 1 | 16,253 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n -2.4228 5.0397 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6351 3.6409 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1391 2.7075 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1785 2.5898 -0.1166 C ... |
CHEMBL2105172::en1_A11:S;A13:S;A15:R;A18:R;A26:R | CHEMBL2105172 | 1 | 3 | 16,254 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 7.4497 3.9717 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9874 2.7395 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3407 2.7622 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2910 1.7570 -0.2370 C ... |
CHEMBL2105103::en1_A3:R;A5:R;A7:R;A8:S;A16:R;A18:S;A19:S;A21:R;A24:R | CHEMBL2105103 | 1 | 1 | 16,257 | [
"\n RDKit 3D\n\n 53 58 0 0 0 0 0 0 0 0999 V2000\n 5.4082 -0.1098 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0779 -0.7622 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7409 -0.8985 2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2663 -0.5687 0.0342 C ... |
CHEMBL2105187::en3_A2:S;A8:R;A10:R | CHEMBL2105187 | 3 | 3 | 16,258 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.0603 0.9653 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0958 0.7857 -0.8449 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5636 2.1241 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2620 1.9501 1.2221 C ... |
CHEMBL2105170::en4_A1:S;A4:R;A5:R;A15:R;A16:S;A19:S | CHEMBL2105170 | 4 | 1 | 16,261 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.7736 -1.5015 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2475 -0.2531 -0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5211 0.1258 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0947 0.1754 -1.5484 C ... |
CHEMBL2105134::en4_A2:S;A6:R;A7:S;A16:R;A17:R;A20:S | CHEMBL2105134 | 4 | 1 | 16,262 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.8767 0.0827 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6434 -0.7021 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8533 0.5309 0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7887 0.9415 -0.7047 O ... |
CHEMBL2105170::en3_A1:R;A4:S;A5:S;A15:R;A16:S;A19:S | CHEMBL2105170 | 3 | 1 | 16,263 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -3.2623 -1.8453 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4748 -0.7042 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3912 -0.6665 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0548 0.1463 1.1995 C ... |
CHEMBL2105170::en1_A1:R;A4:R;A5:S;A15:R;A16:S;A19:S | CHEMBL2105170 | 1 | 1 | 16,264 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.5326 1.4774 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3877 0.0057 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4427 -0.8054 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1275 -0.5055 -1.0891 C ... |
CHEMBL2105197::en0_A1:S;A6:S;A23:R | CHEMBL2105197 | 0 | 5 | 16,265 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -3.4876 -1.7192 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8944 -1.2206 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3861 -0.7175 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9236 0.4145 1.7655 S ... |
CHEMBL2105197::en3_A1:R;A6:R;A23:R | CHEMBL2105197 | 3 | 4 | 16,270 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 3.6770 -2.1559 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5254 -1.0159 -0.9421 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1461 -0.6703 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0224 -0.6523 -1.7848 S ... |
CHEMBL2105197::en1_A1:R;A6:S;A23:R | CHEMBL2105197 | 1 | 7 | 16,274 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 2.8730 3.4864 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8789 1.8662 1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4892 1.5240 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9418 1.3929 -0.4173 S ... |
CHEMBL2105187::en0_A2:R;A8:S;A10:R | CHEMBL2105187 | 0 | 3 | 16,281 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -1.8310 -1.6802 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5583 -1.1499 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3109 -1.1410 1.4188 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5741 -0.6469 2.0177 C ... |
CHEMBL2105172::en0_A11:R;A13:S;A15:R;A18:R;A26:R | CHEMBL2105172 | 0 | 3 | 16,284 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 8.9502 -0.7831 2.5231 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9235 -1.3587 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6594 -2.4506 2.2491 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8813 -0.2926 2.1060 C ... |
CHEMBL2105107::en0_A1:R;A9:S;A12:R;A18:S;A21:R;A27:R | CHEMBL2105107 | 0 | 2 | 16,287 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 4.1965 -2.6294 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3101 -2.7340 0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1193 -2.0103 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6665 -0.6867 -0.6252 C ... |
CHEMBL2105107::en3_A1:S;A9:R;A12:R;A18:S;A21:R;A27:R | CHEMBL2105107 | 3 | 2 | 16,289 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 2.5533 0.1909 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2962 -0.1368 0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.5553 -0.4622 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6230 0.5605 -0.5600 C ... |
CHEMBL2105107::en4_A1:R;A9:S;A12:S;A18:S;A21:R;A27:R | CHEMBL2105107 | 4 | 2 | 16,291 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 3.7316 1.5706 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0195 0.4167 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7072 0.6051 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1963 0.2244 -0.6358 C ... |
CHEMBL2105172::en4_A11:R;A13:S;A15:S;A18:R;A26:R | CHEMBL2105172 | 4 | 1 | 16,293 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -6.7782 1.8885 -4.2079 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3212 1.1333 -3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6349 1.3936 -3.2108 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6166 0.5261 -2.1446 C ... |
CHEMBL2105197::en2_A1:S;A6:R;A23:R | CHEMBL2105197 | 2 | 10 | 16,294 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -4.7666 -1.9775 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2170 -1.9243 -1.2996 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2933 -2.8900 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9637 -3.2846 -2.2659 S ... |
CHEMBL2105234::en1_A1:S;A11:R;A12:S;A15:S;A21:R | CHEMBL2105234 | 1 | 1 | 16,304 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 1.8491 -1.4050 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6154 -0.8996 -0.2079 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2993 -1.5604 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6485 -1.4390 1.1934 C ... |
CHEMBL2105197::en4_A1:S;A6:S;A23:S | CHEMBL2105197 | 4 | 8 | 16,305 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 2.4416 -2.4748 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5297 -1.6502 -0.8359 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9185 -0.9688 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7033 0.7879 -2.5340 S ... |
CHEMBL2105187::en1_A2:S;A8:S;A10:R | CHEMBL2105187 | 1 | 3 | 16,313 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.2357 -1.0642 -2.4299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0616 -0.4452 -1.1412 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4110 1.0708 -1.2655 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0166 1.9494 -0.2318 C ... |
CHEMBL2105234::en0_A1:R;A11:R;A12:S;A15:S;A21:R | CHEMBL2105234 | 0 | 1 | 16,316 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 1.9113 -1.7963 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7034 -0.6934 -0.1293 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5195 -0.5825 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6760 0.1278 -1.6563 C ... |
CHEMBL2105172::en2_A11:R;A13:R;A15:R;A18:R;A26:R | CHEMBL2105172 | 2 | 3 | 16,317 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 8.1740 1.3447 -2.5703 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4095 0.2694 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6611 0.0763 -1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4235 -0.2665 -0.9810 C ... |
CHEMBL2105170::en2_A1:S;A4:S;A5:S;A15:R;A16:S;A19:S | CHEMBL2105170 | 2 | 1 | 16,320 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 2.3913 -1.2718 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1600 -0.3176 0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8366 -0.6359 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5720 -1.3825 1.6108 C ... |
CHEMBL2105224::en1_A4:R;A21:R;A22:R;A26:S;A27:S | CHEMBL2105224 | 1 | 1 | 16,321 | [
"\n RDKit 3D\n\n 59 64 0 0 0 0 0 0 0 0999 V2000\n -5.4644 1.6557 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3703 0.9561 -0.9338 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0805 2.1161 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8525 1.6464 1.0764 C ... |
CHEMBL2105248::en0_A3:R;A5:S | CHEMBL2105248 | 0 | 2 | 16,322 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -0.3291 0.7619 1.8221 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1581 0.3630 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0249 1.3840 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9514 -0.7139 0.2187 C ... |
CHEMBL2105236::en0_A5:S;A10:R;A11:S;A14:R;A16:R;A19:R;A23:S | CHEMBL2105236 | 0 | 1 | 16,324 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.9333 0.8917 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4489 0.2163 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2134 -0.3575 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2659 -1.5041 0.1364 O ... |
CHEMBL2105248::en1_A3:S;A5:S | CHEMBL2105248 | 1 | 2 | 16,325 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -1.0159 -1.5329 -0.9933 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3011 -0.6425 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7481 0.5208 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8450 -0.1954 1.0420 C ... |
CHEMBL2105248::en2_A3:R;A5:R | CHEMBL2105248 | 2 | 1 | 16,327 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -1.7570 -1.3542 -0.8584 O 0 0 0 0 0 1 0 0 0 0 0 0\n -1.4225 -0.3290 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3295 0.7000 -1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8323 0.2634 0.7693 C ... |
CHEMBL2105248::en3_A3:S;A5:R | CHEMBL2105248 | 3 | 1 | 16,328 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -0.7352 0.8999 -1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5002 -0.0142 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4856 -0.2404 -1.3143 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9663 -0.3174 0.5885 C ... |
CHEMBL2105249::en0_A11:S | CHEMBL2105249 | 0 | 2 | 16,329 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 3.8019 -4.9790 -1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5434 -4.4833 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5361 -4.8356 -2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7463 -2.9817 -1.4785 N ... |
CHEMBL2105087::en1_A9:S;A10:R;A13:R;A14:S;A16:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2105087 | 1 | 2 | 16,331 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 6.6641 2.2235 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0638 1.1498 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8807 0.6192 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3379 -0.2459 -0.4775 C ... |
CHEMBL2105087::en4_A9:R;A10:R;A13:S;A14:S;A16:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2105087 | 4 | 2 | 16,333 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 6.4162 0.0866 3.0188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6378 0.9031 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9984 1.1483 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3470 2.2380 0.1713 C ... |
CHEMBL2105234::en3_A1:S;A11:S;A12:S;A15:S;A21:R | CHEMBL2105234 | 3 | 1 | 16,335 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 1.9887 -1.2755 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5402 -1.2548 -0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0166 -2.2401 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9497 -2.2411 1.1082 C ... |
CHEMBL2105234::en2_A1:R;A11:S;A12:S;A15:S;A21:R | CHEMBL2105234 | 2 | 1 | 16,336 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -1.2326 1.8708 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6997 0.3280 -0.2704 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5668 0.8771 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8094 0.7351 -1.3974 C ... |
CHEMBL2105249::en1_A11:R | CHEMBL2105249 | 1 | 2 | 16,337 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 6.3299 0.0161 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9960 0.3308 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7150 1.6268 1.1889 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2146 -0.4133 0.2661 N ... |
CHEMBL2105234::en4_A1:R;A11:R;A12:R;A15:S;A21:R | CHEMBL2105234 | 4 | 1 | 16,339 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 2.1135 1.2187 1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6409 -0.1232 1.1409 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2895 -1.1547 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2500 -1.9201 0.9633 C ... |
CHEMBL2105103::en0_A3:S;A5:S;A7:R;A8:S;A16:R;A18:S;A19:S;A21:R;A24:R | CHEMBL2105103 | 0 | 1 | 16,340 | [
"\n RDKit 3D\n\n 53 58 0 0 0 0 0 0 0 0999 V2000\n -5.0929 -0.3753 -2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0079 0.3557 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7464 1.6685 -1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2455 0.0353 -0.1435 C ... |
CHEMBL2105224::en0_A4:R;A21:S;A22:R;A26:S;A27:S | CHEMBL2105224 | 0 | 1 | 16,341 | [
"\n RDKit 3D\n\n 59 64 0 0 0 0 0 0 0 0999 V2000\n -6.3406 -0.5265 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8610 -0.5100 -1.6181 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3585 0.9926 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7912 1.1236 -1.7809 C ... |
CHEMBL2105239::en1_A5:R;A9:R;A29:S | CHEMBL2105239 | 1 | 2 | 16,342 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 9.2182 0.6750 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9188 1.1064 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0064 0.5321 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7867 1.2417 2.0997 C ... |
CHEMBL2105278::en0_A3:S;A10:S | CHEMBL2105278 | 0 | 4 | 16,344 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.1169 -3.6461 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8477 -2.7429 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2953 -2.5369 -2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2942 -1.2589 -0.4587 C ... |
CHEMBL2105239::en0_A5:S;A9:R;A29:S | CHEMBL2105239 | 0 | 4 | 16,348 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 9.1727 2.1203 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8119 1.8987 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2853 0.6945 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0385 0.5819 1.0667 C ... |
CHEMBL2105239::en2_A5:S;A9:S;A29:S | CHEMBL2105239 | 2 | 4 | 16,352 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 8.3904 0.0546 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4254 0.8325 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2142 0.3164 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1654 1.2265 -0.3486 C ... |
CHEMBL2105172::en3_A11:S;A13:R;A15:R;A18:R;A26:R | CHEMBL2105172 | 3 | 2 | 16,356 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 7.3587 -0.3467 1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9305 -0.3406 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2746 -0.2806 0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2855 0.2821 -0.2647 C ... |
CHEMBL2105239::en4_A5:S;A9:R;A29:R | CHEMBL2105239 | 4 | 4 | 16,358 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -8.5586 1.0617 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2064 -0.0566 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7508 -0.3904 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5740 0.6492 0.3147 C ... |
CHEMBL2105210::en0_A6:R;A10:R;A12:S;A15:R | CHEMBL2105210 | 0 | 3 | 16,362 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 5.5222 1.0167 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1531 1.0096 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6835 1.1911 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2022 1.5187 -1.3001 O ... |
CHEMBL2105278::en2_A3:S;A10:R | CHEMBL2105278 | 2 | 5 | 16,365 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 2.5341 -3.6949 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8913 -2.5997 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0490 -1.9475 1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2297 -1.5331 -0.5863 C ... |
CHEMBL2105278::en1_A3:R;A10:S | CHEMBL2105278 | 1 | 6 | 16,370 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.1700 1.5818 -0.8823 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5442 0.2297 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6870 -0.6216 -0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6357 0.5627 0.9675 C ... |
CHEMBL2105210::en3_A6:S;A10:S;A12:S;A15:R | CHEMBL2105210 | 3 | 3 | 16,376 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 5.6868 3.6639 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3939 2.8282 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4132 1.6576 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2703 1.2070 -0.5182 O ... |
CHEMBL2105261::en0_A3:S;A12:R;A13:S;A16:S;A22:R | CHEMBL2105261 | 0 | 1 | 16,379 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.8621 -1.8498 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7558 -1.8352 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4844 -1.3499 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6982 -0.1323 0.0456 C ... |
CHEMBL2105210::en2_A6:R;A10:S;A12:S;A15:R | CHEMBL2105210 | 2 | 3 | 16,380 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -5.9331 1.7756 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6547 1.5413 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1810 1.7452 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7489 1.8052 2.5897 O ... |
CHEMBL2105218::en0_A6:R;A10:S;A12:R;A13:S;A15:R;A16:S | CHEMBL2105218 | 0 | 2 | 16,383 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.2736 2.2719 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2234 1.3292 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9173 1.8567 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7800 2.7202 0.4764 O ... |
CHEMBL2105236::en2_A5:S;A10:S;A11:S;A14:R;A16:R;A19:R;A23:S | CHEMBL2105236 | 2 | 1 | 16,385 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 8.6481 0.0754 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4873 -0.9413 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2517 0.0558 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2564 1.2172 -0.7562 O ... |
CHEMBL2105236::en3_A5:R;A10:S;A11:S;A14:R;A16:R;A19:R;A23:S | CHEMBL2105236 | 3 | 1 | 16,386 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.5829 -0.5086 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1618 -1.6743 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7304 -1.7554 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4113 -2.6326 0.3409 O ... |
CHEMBL2105278::en3_A3:R;A10:R | CHEMBL2105278 | 3 | 5 | 16,387 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.1071 0.9527 0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8762 -0.4637 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5328 -0.6421 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7128 -1.1687 0.1232 C ... |
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