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 |
|---|---|---|---|---|---|
CHEMBL284121::en1_A9:R;A12:R;A23:R;A25:S;A28:S | CHEMBL284121 | 1 | 3 | 26,153 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -5.3161 -2.1240 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2317 -0.9899 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0358 0.0208 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1831 -0.4086 0.1642 C ... |
CHEMBL288149::en0_A5:R | CHEMBL288149 | 0 | 2 | 26,156 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 7.7825 -0.4684 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6457 0.2185 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6392 1.5893 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6518 -0.2459 1.4150 N ... |
CHEMBL288149::en1_A5:S | CHEMBL288149 | 1 | 2 | 26,158 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 7.3402 -0.6224 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3720 -1.1473 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0860 -2.0637 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0201 0.1062 -0.2146 N ... |
CHEMBL282575::en1_A1:R;A4:S;A22:S;A23:S;A26:S | CHEMBL282575 | 1 | 2 | 26,160 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.6568 0.5913 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4409 0.2797 0.5057 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5412 1.6508 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0290 1.2091 -0.4291 C ... |
CHEMBL284838::en3_A22:S;A27:R | CHEMBL284838 | 3 | 4 | 26,162 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -1.8421 1.9482 -1.4144 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3192 0.8684 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7102 -0.1414 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2447 -0.3681 -0.8772 C ... |
CHEMBL284616::en2_A13:R;A15:R;A21:S;A23:S | CHEMBL284616 | 2 | 2 | 26,166 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -0.7618 -1.9333 2.0537 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0143 -1.4658 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4692 -1.3695 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3013 -0.7951 0.3319 C ... |
CHEMBL284838::en0_A22:R;A27:S | CHEMBL284838 | 0 | 4 | 26,168 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -1.5461 0.8243 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8869 -0.5130 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0342 -1.3856 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4817 -1.2543 0.7381 C ... |
CHEMBL284483::en3_A2:R;A4:R;A14:S;A16:R;A18:S | CHEMBL284483 | 3 | 1 | 26,172 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -2.8375 2.8360 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3663 1.4342 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7493 0.4409 -0.0890 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0564 0.4920 -1.3838 O ... |
CHEMBL284483::en4_A2:S;A4:S;A14:R;A16:R;A18:S | CHEMBL284483 | 4 | 1 | 26,173 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -5.5435 0.9994 -1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0616 0.7254 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3456 0.4867 0.1337 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0219 1.1306 0.2491 O ... |
CHEMBL283120::en4_A5:R;A12:R;A14:R;A19:R | CHEMBL283120 | 4 | 1 | 26,174 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 1.3743 -0.2355 3.2774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4664 -0.2683 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1214 0.0850 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8789 0.0881 0.6780 C ... |
CHEMBL284483::en1_A2:R;A4:S;A14:S;A16:R;A18:S | CHEMBL284483 | 1 | 1 | 26,175 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -4.0958 2.4057 -0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0765 1.6539 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2051 0.7851 -0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5693 1.2944 0.3955 O ... |
CHEMBL284838::en2_A22:R;A27:R | CHEMBL284838 | 2 | 6 | 26,176 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -1.9769 0.5375 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2856 -0.8064 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4336 -1.6541 1.1992 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0420 -1.4147 1.4765 C ... |
CHEMBL284616::en1_A13:S;A15:S;A21:S;A23:S | CHEMBL284616 | 1 | 3 | 26,182 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -0.6472 2.0898 -1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0533 1.0069 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5468 1.1810 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2585 0.4506 -0.1479 C ... |
CHEMBL282575::en4_A1:S;A4:S;A22:R;A23:S;A26:S | CHEMBL282575 | 4 | 2 | 26,185 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.3346 0.0484 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3066 0.1979 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8133 1.8433 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2227 1.9211 0.0059 C ... |
CHEMBL284616::en4_A13:R;A15:S;A21:R;A23:S | CHEMBL284616 | 4 | 3 | 26,187 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -0.1218 0.2575 -2.0069 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2095 -0.1964 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5776 -0.1063 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7570 -0.1426 -0.9371 C ... |
CHEMBL281786::en0_A2:S;A5:R;A7:R;A12:S;A21:R;A29:S | CHEMBL281786 | 0 | 1 | 26,190 | [
"\n RDKit 3D\n\n 66 72 0 0 0 0 0 0 0 0999 V2000\n -4.6704 0.6695 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2508 0.3216 -1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1698 0.6459 -0.9835 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2748 1.8098 -0.0383 C ... |
CHEMBL284483::en2_A2:S;A4:R;A14:S;A16:R;A18:S | CHEMBL284483 | 2 | 1 | 26,191 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -3.8159 1.1765 2.8482 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8340 0.6957 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0455 -0.3812 1.2359 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5831 -0.2610 1.5213 O ... |
CHEMBL284616::en3_A13:S;A15:R;A21:S;A23:S | CHEMBL284616 | 3 | 4 | 26,192 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -0.2768 -0.1465 2.7503 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2692 -0.4885 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7304 -0.3751 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3353 -0.5953 0.2310 C ... |
CHEMBL284121::en2_A9:S;A12:S;A23:R;A25:S;A28:S | CHEMBL284121 | 2 | 2 | 26,196 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.9421 -1.8819 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6027 -0.7726 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3475 0.0097 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0817 -0.6481 -0.1485 C ... |
CHEMBL272080::en4_A2:S;A3:S;A5:S;A7:R;A8:R;A10:R;A12:S;A14:S;A17:R;A19:R;A21:S;A23:R;A26:R;A30:R;A36:R | CHEMBL272080 | 4 | 3 | 26,198 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -2.6719 -3.2662 -2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2080 -2.3171 -2.1789 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7138 -1.8231 -0.8427 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9712 -0.4043 -0.5023 C ... |
CHEMBL272427::en3_A1:S;A13:R;A16:R;A17:R;A18:R;A21:S;A23:R;A27:S;A29:R;A32:R | CHEMBL272427 | 3 | 6 | 26,201 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 1.8925 2.0648 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2924 0.7088 0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2096 -0.1141 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7684 0.2530 1.0026 C ... |
CHEMBL284121::en0_A9:S;A12:R;A23:R;A25:S;A28:S | CHEMBL284121 | 0 | 3 | 26,207 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.7845 -0.2042 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3750 -0.0006 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0503 -0.0406 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8375 -0.2094 0.3828 C ... |
CHEMBL291278::en0_A2:R | CHEMBL291278 | 0 | 1 | 26,210 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n -2.7592 -0.3571 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3659 -0.6549 0.9602 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2623 -0.5230 -0.0610 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1536 -0.9161 0.6210 C ... |
CHEMBL285347::en0_A1:S;A3:R;A13:S;A21:R;A23:S | CHEMBL285347 | 0 | 3 | 26,211 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -5.1806 -1.2595 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1634 -0.6696 0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8649 0.2919 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1516 0.4127 -0.7915 C ... |
CHEMBL284838::en1_A22:S;A27:S | CHEMBL284838 | 1 | 8 | 26,214 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -2.0206 0.2075 -2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8397 -0.6974 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6936 -1.2431 -0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5045 -1.1382 -1.6918 C ... |
CHEMBL272427::en2_A1:R;A13:R;A16:R;A17:R;A18:R;A21:S;A23:R;A27:S;A29:R;A32:R | CHEMBL272427 | 2 | 6 | 26,222 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 2.7051 1.5674 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1562 1.1325 -0.6638 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3556 1.0979 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2057 -0.2468 0.0866 C ... |
CHEMBL291278::en1_A2:S | CHEMBL291278 | 1 | 1 | 26,228 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n -2.6092 -0.5935 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5507 -0.7765 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2255 -0.0978 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8464 -0.3079 -1.1237 C ... |
CHEMBL289228::en0_A6:S | CHEMBL289228 | 0 | 3 | 26,229 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -3.6495 2.0652 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5002 2.1498 -0.8232 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1339 3.5849 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0915 3.4886 0.5313 N ... |
CHEMBL285347::en1_A1:R;A3:R;A13:S;A21:R;A23:S | CHEMBL285347 | 1 | 1 | 26,232 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n -4.2430 -1.9935 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2859 -0.8599 -0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.6099 -0.2685 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4909 0.4404 0.6334 C ... |
CHEMBL284483::en0_A2:S;A4:S;A14:S;A16:R;A18:S | CHEMBL284483 | 0 | 1 | 26,233 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -2.6193 2.7231 -1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4529 1.1275 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7641 1.0180 0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5307 1.0669 0.9975 O ... |
CHEMBL291962::en1_A4:R | CHEMBL291962 | 1 | 1 | 26,234 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -1.3565 -1.1506 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0796 -0.7170 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3286 0.0420 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0972 0.5690 0.1750 C ... |
CHEMBL291747::en0_A1:S;A3:S | CHEMBL291747 | 0 | 1 | 26,235 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n -1.6154 -0.6590 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7776 -0.4409 0.7370 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6017 0.6210 1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6627 0.4988 0.4010 C ... |
CHEMBL291962::en0_A4:S | CHEMBL291962 | 0 | 1 | 26,236 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n 1.2926 -0.8154 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8817 0.1823 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0857 0.9269 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1739 0.0114 0.7530 C ... |
CHEMBL291747::en1_A1:R;A3:S | CHEMBL291747 | 1 | 1 | 26,237 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n -1.6736 0.4940 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0252 -0.1680 -0.5600 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9656 1.0652 -1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4843 -0.6527 -0.3819 C ... |
CHEMBL272080::en3_A2:R;A3:S;A5:R;A7:R;A8:R;A10:R;A12:S;A14:R;A17:R;A19:R;A21:R;A23:S;A26:R;A30:R;A36:R | CHEMBL272080 | 3 | 3 | 26,238 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n 4.8218 -4.2267 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8432 -3.4438 0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2988 -1.8575 0.8988 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2571 -1.2214 1.7064 C ... |
CHEMBL291747::en2_A1:S;A3:R | CHEMBL291747 | 2 | 1 | 26,241 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n 1.8941 -0.1623 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6794 0.4059 -0.1367 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6576 1.2105 1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4214 -0.3657 -0.3694 C ... |
CHEMBL285347::en3_A1:R;A3:S;A13:S;A21:R;A23:S | CHEMBL285347 | 3 | 1 | 26,242 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n -4.6407 1.1153 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5607 0.8179 0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2369 2.3183 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4166 -0.0431 0.0440 C ... |
CHEMBL285347::en4_A1:S;A3:R;A13:S;A21:S;A23:S | CHEMBL285347 | 4 | 1 | 26,243 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n -3.5518 -0.9871 -2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5636 -0.9678 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9668 -1.9639 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2519 -0.0746 0.0960 C ... |
CHEMBL289228::en1_A6:R | CHEMBL289228 | 1 | 3 | 26,244 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -1.4625 -2.5206 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6315 -2.2058 -1.0922 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5852 -2.7326 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5273 -2.0530 -2.0208 N ... |
CHEMBL285347::en2_A1:S;A3:S;A13:S;A21:R;A23:S | CHEMBL285347 | 2 | 1 | 26,247 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n -5.8271 0.5180 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3074 0.5816 -1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0361 0.3002 -2.6743 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2108 0.1641 -0.3663 C ... |
CHEMBL291747::en3_A1:R;A3:R | CHEMBL291747 | 3 | 1 | 26,248 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n -1.2341 -1.4280 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0494 -0.1773 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6496 0.1326 0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5369 0.5057 -0.2918 C ... |
CHEMBL286452::en0_A1:S;A4:S;A14:S;A15:S;A18:S | CHEMBL286452 | 0 | 1 | 26,249 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.1959 1.4806 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2323 0.3177 0.1823 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6006 1.1510 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0120 1.1214 1.3556 C ... |
CHEMBL286452::en2_A1:S;A4:R;A14:S;A15:S;A18:S | CHEMBL286452 | 2 | 1 | 26,250 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.4949 -1.5237 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2362 -0.2073 -0.5723 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5331 0.3406 -1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0396 0.6618 -1.7724 C ... |
CHEMBL286452::en4_A1:S;A4:S;A14:R;A15:S;A18:S | CHEMBL286452 | 4 | 1 | 26,251 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.4893 1.7303 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2579 0.2998 0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4560 0.8746 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0902 1.1437 1.4001 C ... |
CHEMBL29::en0_A4:R;A5:R;A19:R | CHEMBL29 | 0 | 2 | 26,252 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -3.1477 0.4012 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4369 -0.8843 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4706 -1.5913 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7891 -1.7021 0.0962 S ... |
CHEMBL284121::en3_A9:R;A12:S;A23:R;A25:S;A28:S | CHEMBL284121 | 3 | 2 | 26,254 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.3933 1.6696 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4097 0.7048 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2481 0.1484 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9501 0.6851 0.1343 C ... |
CHEMBL292439::en1_A4:R | CHEMBL292439 | 1 | 1 | 26,256 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -2.9792 0.1013 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3923 -0.3700 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8981 -0.3753 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7011 -0.6082 -1.0865 C ... |
CHEMBL292389::en1_A5:S | CHEMBL292389 | 1 | 1 | 26,257 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 4.8209 0.4196 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0503 -0.9609 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8710 -0.8237 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9498 -0.0436 0.2181 C ... |
CHEMBL292389::en0_A5:R | CHEMBL292389 | 0 | 2 | 26,258 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -4.5339 0.1707 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9765 1.0816 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6010 1.0419 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4112 0.1807 -1.0730 C ... |
CHEMBL286452::en3_A1:R;A4:R;A14:S;A15:S;A18:S | CHEMBL286452 | 3 | 1 | 26,260 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.5959 1.3888 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4196 0.2319 -0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9369 -0.9401 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3670 -1.0368 -1.2833 C ... |
CHEMBL291657::en0_A20:R | CHEMBL291657 | 0 | 3 | 26,261 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -3.0761 -2.1998 4.1852 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6699 -3.0363 3.3291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2354 -3.4822 2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5633 -2.5867 1.1499 N ... |
CHEMBL29::en1_A4:S;A5:R;A19:R | CHEMBL29 | 1 | 2 | 26,264 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.1124 -0.6255 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0421 -0.8032 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2840 -1.2160 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4673 -1.5937 0.2569 S ... |
CHEMBL292439::en0_A4:S | CHEMBL292439 | 0 | 1 | 26,266 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -2.9459 0.9010 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3659 -0.6961 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2204 -0.4976 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0799 0.2762 -0.3844 C ... |
CHEMBL29::en2_A4:R;A5:S;A19:R | CHEMBL29 | 2 | 2 | 26,267 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -3.9130 1.2654 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0375 0.4314 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3489 1.0407 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5558 1.1770 1.4924 S ... |
CHEMBL291657::en1_A20:S | CHEMBL291657 | 1 | 4 | 26,269 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -0.8187 3.9718 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7369 3.1623 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7487 2.5673 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1198 1.1744 0.0120 N ... |
CHEMBL29::en3_A4:S;A5:S;A19:R | CHEMBL29 | 3 | 2 | 26,273 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.5592 2.0682 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2843 1.0494 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6453 1.8628 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8712 1.2397 -1.3776 S ... |
CHEMBL29::en4_A4:R;A5:R;A19:S | CHEMBL29 | 4 | 2 | 26,275 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.7295 0.4632 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4163 -0.6405 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5614 -1.5513 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8371 0.5823 -1.3500 S ... |
CHEMBL288943::en3_A14:R;A17:S;A26:R | CHEMBL288943 | 3 | 8 | 26,277 | [
"\n RDKit 3D\n\n 74 73 0 0 0 0 0 0 0 0999 V2000\n 10.2938 -0.9201 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4875 -2.1477 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2670 -1.6401 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7240 -0.3161 -1.5383 C ... |
CHEMBL289556::en3_A3:S;A7:S;A11:R;A18:R | CHEMBL289556 | 3 | 2 | 26,285 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 1.7353 -0.3008 -2.3836 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6497 -0.5450 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4813 -0.5865 -0.5211 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6361 -0.7101 -1.3010 C ... |
CHEMBL292376::en0_A7:S | CHEMBL292376 | 0 | 4 | 26,287 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 6.1155 -0.8571 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0278 0.2100 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8286 0.7316 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8276 1.9441 -0.8712 C ... |
CHEMBL286452::en1_A1:R;A4:S;A14:S;A15:S;A18:S | CHEMBL286452 | 1 | 1 | 26,291 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.6554 2.0501 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2827 0.3469 -0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2902 0.2358 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1981 0.7648 -1.4681 C ... |
CHEMBL289556::en2_A3:R;A7:S;A11:R;A18:R | CHEMBL289556 | 2 | 2 | 26,292 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 1.5487 -1.9984 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5537 -1.0042 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4086 -0.1533 -0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7660 -0.8669 0.0648 C ... |
CHEMBL288943::en1_A14:R;A17:R;A26:R | CHEMBL288943 | 1 | 7 | 26,294 | [
"\n RDKit 3D\n\n 74 73 0 0 0 0 0 0 0 0999 V2000\n 9.9619 3.1304 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9157 2.0939 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7309 1.0217 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7255 0.1142 0.0751 C ... |
CHEMBL292376::en1_A7:R | CHEMBL292376 | 1 | 5 | 26,301 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -7.3633 -1.1180 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9294 -1.6927 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9619 -0.5164 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1396 0.8048 -0.4811 C ... |
CHEMBL284642::en1_A11:R;A37:R | CHEMBL284642 | 1 | 7 | 26,306 | [
"\n RDKit 3D\n\n 94103 0 0 0 0 0 0 0 0999 V2000\n -11.5905 -3.7732 -2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5186 -3.8846 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9726 -4.7414 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9877 -4.3698 0.4908 N ... |
CHEMBL289556::en1_A3:S;A7:R;A11:R;A18:R | CHEMBL289556 | 1 | 3 | 26,313 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 1.4948 -2.4242 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2396 -1.4703 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0049 -0.8742 -0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0215 -1.8646 -0.2033 C ... |
CHEMBL290352::en0_A28:R;A30:R;A36:S | CHEMBL290352 | 0 | 1 | 26,316 | [
"\n RDKit 3D\n\n 76 83 0 0 0 0 0 0 0 0999 V2000\n -6.5638 3.0067 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4293 1.2973 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6793 0.6757 -0.4565 S 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9393 0.8816 1.2462 C ... |
CHEMBL284642::en0_A11:S;A37:R | CHEMBL284642 | 0 | 8 | 26,317 | [
"\n RDKit 3D\n\n 94103 0 0 0 0 0 0 0 0999 V2000\n 13.0528 1.2709 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7518 1.2760 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3701 2.4894 2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1359 2.3024 2.7078 N ... |
CHEMBL290352::en1_A28:R;A30:S;A36:S | CHEMBL290352 | 1 | 1 | 26,325 | [
"\n RDKit 3D\n\n 76 83 0 0 0 0 0 0 0 0999 V2000\n 9.5879 1.4836 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4341 1.6555 2.7449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0820 0.6983 2.4620 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6086 1.2138 0.7935 C ... |
CHEMBL290352::en2_A28:S;A30:R;A36:R | CHEMBL290352 | 2 | 1 | 26,326 | [
"\n RDKit 3D\n\n 76 83 0 0 0 0 0 0 0 0999 V2000\n 8.3612 -0.8297 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0645 -0.9799 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4625 -2.4187 2.7283 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0997 -3.1198 1.0723 C ... |
CHEMBL279115::en2_A16:R;A17:R;A19:R;A21:R;A27:R;A34:R;A35:R;A39:S | CHEMBL279115 | 2 | 4 | 26,327 | [
"\n RDKit 3D\n\n100103 0 0 0 0 0 0 0 0999 V2000\n 12.2772 -0.1983 -2.4622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1188 -1.0223 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9346 0.1113 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7130 -0.5707 -1.4196 C ... |
CHEMBL289556::en0_A3:R;A7:R;A11:R;A18:R | CHEMBL289556 | 0 | 4 | 26,331 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 0.5834 -1.6088 -2.7781 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1660 -0.8688 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4878 0.4194 -1.6645 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8660 0.3159 -1.5324 C ... |
CHEMBL292008::en0_A7:R;A9:R;A12:R;A14:S | CHEMBL292008 | 0 | 1 | 26,335 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.0773 -2.9945 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8524 -3.2429 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1388 -2.4998 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4389 -1.3755 -0.2381 N ... |
CHEMBL292008::en3_A7:S;A9:S;A12:R;A14:S | CHEMBL292008 | 3 | 1 | 26,336 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.2450 -2.1605 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9901 -1.6720 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8577 -1.8176 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8514 -0.9199 0.4008 N ... |
CHEMBL284121::en4_A9:S;A12:R;A23:S;A25:S;A28:S | CHEMBL284121 | 4 | 2 | 26,337 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.7745 0.5573 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4282 -0.2580 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2264 0.2945 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9395 0.4118 0.7638 C ... |
CHEMBL288943::en2_A14:S;A17:S;A26:R | CHEMBL288943 | 2 | 9 | 26,339 | [
"\n RDKit 3D\n\n 74 73 0 0 0 0 0 0 0 0999 V2000\n 9.2751 3.1620 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2900 1.9522 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0098 1.1590 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5054 1.7586 -0.4249 C ... |
CHEMBL279115::en0_A16:R;A17:S;A19:R;A21:R;A27:R;A34:R;A35:R;A39:S | CHEMBL279115 | 0 | 7 | 26,348 | [
"\n RDKit 3D\n\n100103 0 0 0 0 0 0 0 0999 V2000\n 11.1175 -2.4940 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8744 -3.3669 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9031 -2.2208 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5025 -1.0822 -0.1499 C ... |
CHEMBL288943::en4_A14:S;A17:R;A26:S | CHEMBL288943 | 4 | 8 | 26,355 | [
"\n RDKit 3D\n\n 74 73 0 0 0 0 0 0 0 0999 V2000\n 8.3815 -3.9039 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2479 -3.5470 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5907 -2.1264 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1953 -0.9605 0.6259 C ... |
CHEMBL279115::en3_A16:S;A17:R;A19:R;A21:R;A27:R;A34:R;A35:R;A39:S | CHEMBL279115 | 3 | 6 | 26,363 | [
"\n RDKit 3D\n\n100103 0 0 0 0 0 0 0 0999 V2000\n 11.2759 0.5429 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3308 -0.7077 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9124 -0.3361 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0811 -1.5007 1.7875 C ... |
CHEMBL279115::en4_A16:R;A17:S;A19:S;A21:R;A27:R;A34:R;A35:R;A39:S | CHEMBL279115 | 4 | 6 | 26,369 | [
"\n RDKit 3D\n\n100103 0 0 0 0 0 0 0 0999 V2000\n 11.2245 0.3641 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0753 1.0543 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3791 1.1129 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2902 2.0411 -0.2709 C ... |
CHEMBL292008::en4_A7:R;A9:R;A12:S;A14:S | CHEMBL292008 | 4 | 1 | 26,375 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -3.3545 3.3512 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3265 1.9380 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5769 1.7341 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5669 0.6205 0.3536 N ... |
CHEMBL29292::en2_A4:S;A8:S;A10:R | CHEMBL29292 | 2 | 3 | 26,376 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n 5.4911 1.4766 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7093 0.4656 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3684 -0.6869 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4124 0.5179 -0.6970 C ... |
CHEMBL292008::en1_A7:S;A9:R;A12:R;A14:S | CHEMBL292008 | 1 | 1 | 26,379 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.8562 -1.2738 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7450 -1.9951 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1484 -1.9927 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0958 -1.1509 0.0806 N ... |
CHEMBL294029::en2_A1:S;A15:S | CHEMBL294029 | 2 | 2 | 26,380 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -0.3110 2.8900 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2180 1.2994 -0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1182 0.8599 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9040 0.3105 0.4850 N ... |
CHEMBL29292::en1_A4:R;A8:R;A10:R | CHEMBL29292 | 1 | 2 | 26,382 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n -4.6696 2.0907 -1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3588 0.5460 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6098 0.3138 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0680 0.8481 -0.2392 C ... |
CHEMBL295433::en0_A1:R;A25:S | CHEMBL295433 | 0 | 1 | 26,384 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.3464 -0.3131 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8134 -0.8843 1.4058 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9848 0.5786 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7363 0.0949 0.2505 N ... |
CHEMBL29757::en0_A1:R | CHEMBL29757 | 0 | 2 | 26,385 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -1.0342 -1.2349 1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8066 -0.8840 -0.1983 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6847 -0.6000 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4819 0.4658 0.1384 C ... |
CHEMBL295433::en1_A1:S;A25:S | CHEMBL295433 | 1 | 1 | 26,387 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.0485 -1.4405 -2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4077 -0.5063 -1.4366 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2163 -0.8719 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9837 -0.0052 0.4068 N ... |
CHEMBL29292::en0_A4:S;A8:R;A10:R | CHEMBL29292 | 0 | 4 | 26,388 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n -6.2686 0.6609 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0619 -0.5609 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0304 -1.3351 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6133 0.3608 -0.0936 C ... |
CHEMBL29757::en1_A1:S | CHEMBL29757 | 1 | 2 | 26,392 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -0.4747 1.8178 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5676 0.3612 -0.6619 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8090 -0.0941 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3999 -0.8593 0.2830 C ... |
CHEMBL262777::en2_A2:S;A10:R;A14:S;A22:S;A26:S;A30:S;A34:S;A53:R;A70:S;A72:R;A75:R;A77:R;A79:S;A81:S;A83:R;A86:S;A88:R;A99:S | CHEMBL262777 | 2 | 1 | 26,394 | [
"\n RDKit 3D\n\n176185 0 0 0 0 0 0 0 0999 V2000\n -7.1384 -7.5344 3.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1248 -7.4118 2.6217 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6825 -6.3349 1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.6971 -6.3310 0.4487 C ... |
CHEMBL294029::en1_A1:R;A15:R | CHEMBL294029 | 1 | 3 | 26,395 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -0.7950 2.7720 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3616 1.1560 -0.6655 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6125 0.7664 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8498 0.2655 0.0442 N ... |
CHEMBL294029::en3_A1:R;A15:S | CHEMBL294029 | 3 | 3 | 26,398 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -1.7298 0.1087 -3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8815 -0.6809 -1.7430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2902 0.3893 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0401 0.2191 -0.2553 N ... |
CHEMBL29292::en3_A4:R;A8:S;A10:R | CHEMBL29292 | 3 | 3 | 26,401 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n -4.1098 -1.5905 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3169 -0.9942 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7307 -1.0024 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9675 0.6862 0.1900 C ... |
CHEMBL289556::en4_A3:R;A7:R;A11:S;A18:R | CHEMBL289556 | 4 | 2 | 26,404 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 1.0411 -2.6049 -0.6714 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3341 -1.6628 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4303 -0.4784 -0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8542 -0.7740 -0.6083 C ... |
CHEMBL295698::en1_A13:S;A16:R | CHEMBL295698 | 1 | 4 | 26,406 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -10.1276 0.4961 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0471 0.4012 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2601 1.2540 2.6872 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7684 -0.0998 1.5333 N ... |
CHEMBL288943::en0_A14:S;A17:R;A26:R | CHEMBL288943 | 0 | 8 | 26,410 | [
"\n RDKit 3D\n\n 74 73 0 0 0 0 0 0 0 0999 V2000\n 11.4610 1.6160 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2690 2.2372 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0310 1.5986 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9970 0.6389 -0.9561 C ... |
CHEMBL294029::en0_A1:S;A15:R | CHEMBL294029 | 0 | 4 | 26,418 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -0.7907 -2.0764 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0384 -1.6979 0.9422 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2367 -1.5667 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3775 -0.9255 0.2988 N ... |
CHEMBL296373::en0_A2:R;A23:R | CHEMBL296373 | 0 | 4 | 26,422 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -3.8874 -1.8643 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5119 -2.2513 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7079 -0.7274 0.8654 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1633 0.0555 -0.3287 C ... |
CHEMBL297453::en1_A3:S;A14:R | CHEMBL297453 | 1 | 1 | 26,426 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.6940 1.4233 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9796 0.3401 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0831 0.1323 -0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1240 0.6913 -0.3309 C ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.