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 |
|---|---|---|---|---|---|
CHEMBL2107778::en3_A3:S;A4:S;A13:R;A14:R;A17:S;A19:S | CHEMBL2107778 | 3 | 1 | 20,833 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.2097 -1.3528 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1482 -1.1081 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8040 -1.3054 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9670 -0.3295 -0.3505 C ... |
CHEMBL2107718::en2_A6:S;A8:R;A11:R;A12:R;A15:R;A17:R;A21:S;A23:R;A26:R | CHEMBL2107718 | 2 | 2 | 20,834 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 6.7371 -0.3225 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9940 -0.0766 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7335 1.2976 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8999 -1.0950 -0.2821 C ... |
CHEMBL2107718::en3_A6:R;A8:R;A11:R;A12:R;A15:R;A17:R;A21:S;A23:R;A26:R | CHEMBL2107718 | 3 | 2 | 20,836 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 7.5048 -0.3399 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8269 -0.7516 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8426 -0.4889 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8440 0.4626 -1.2414 C ... |
CHEMBL2107718::en1_A6:R;A8:S;A11:R;A12:R;A15:R;A17:R;A21:S;A23:R;A26:R | CHEMBL2107718 | 1 | 2 | 20,838 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 7.0321 1.2149 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7472 1.3235 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8771 1.4979 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7889 0.5164 0.2952 C ... |
CHEMBL2107778::en1_A3:S;A4:R;A13:R;A14:R;A17:S;A19:S | CHEMBL2107778 | 1 | 1 | 20,840 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.0021 -1.0982 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9894 -0.9328 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6079 -1.0957 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8694 -0.6371 0.7235 C ... |
CHEMBL2107718::en4_A6:S;A8:S;A11:S;A12:R;A15:R;A17:R;A21:S;A23:R;A26:R | CHEMBL2107718 | 4 | 2 | 20,841 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 6.6520 2.4447 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0739 0.7588 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1920 0.5245 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2065 0.0802 0.6564 C ... |
CHEMBL2107797::en0_A2:R;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL2107797 | 0 | 1 | 20,843 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.1007 2.9939 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6152 1.7635 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0612 0.6681 -0.9907 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1545 -0.3616 -0.8606 O ... |
CHEMBL2107751::en0_A1:R;A7:R;A44:S;A47:S;A48:S;A49:S;A52:S;A54:R;A58:R;A60:S;A62:S;A64:R | CHEMBL2107751 | 0 | 20 | 20,844 | [
"\n RDKit 3D\n\n129137 0 0 0 0 0 0 0 0999 V2000\n -3.0351 1.7750 3.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8848 0.6058 2.7200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0510 -0.4255 2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8902 -0.2801 1.2342 C ... |
CHEMBL2107797::en2_A2:R;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL2107797 | 2 | 1 | 20,864 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.6470 2.6505 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7668 1.7439 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0972 1.1254 0.3417 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3765 0.7207 0.2479 O ... |
CHEMBL2107804::en1_A2:R;A5:S;A7:S | CHEMBL2107804 | 1 | 2 | 20,865 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -4.4533 -1.6618 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0022 -1.3842 0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6147 -0.2424 1.3416 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0889 1.0970 0.8985 C ... |
CHEMBL2107797::en3_A2:S;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL2107797 | 3 | 1 | 20,867 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.3966 1.1312 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2242 1.0923 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8383 1.5804 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1095 2.3856 -1.1339 O ... |
CHEMBL2107725::en1_A25:S | CHEMBL2107725 | 1 | 19 | 20,868 | [
"\n RDKit 3D\n\n 84 88 0 0 0 0 0 0 0 0999 V2000\n -10.3895 -0.8685 2.3166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1814 -0.0743 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4240 1.5256 2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3147 2.3968 2.3989 C ... |
CHEMBL2107821::en0_A3:S | CHEMBL2107821 | 0 | 2 | 20,887 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 5.7409 -1.9818 1.1049 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4233 -2.0008 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2241 -0.9660 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4741 0.4690 -0.0994 C ... |
CHEMBL2107797::en4_A2:R;A6:R;A7:S;A16:R;A17:R;A20:S | CHEMBL2107797 | 4 | 1 | 20,889 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -1.0385 2.7479 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5349 1.5882 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4514 0.8110 0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5646 0.8925 -0.7408 O ... |
CHEMBL2107725::en0_A25:R | CHEMBL2107725 | 0 | 20 | 20,890 | [
"\n RDKit 3D\n\n 84 88 0 0 0 0 0 0 0 0999 V2000\n -10.2947 1.0841 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5486 0.0182 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2516 -0.2325 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5611 -1.0489 1.4950 C ... |
CHEMBL2107821::en1_A3:R | CHEMBL2107821 | 1 | 1 | 20,910 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 5.9854 -0.4663 -0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8547 -1.4579 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1283 -0.9015 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7441 0.5300 -1.5437 C ... |
CHEMBL2107736::en1_A11:R;A14:R | CHEMBL2107736 | 1 | 2 | 20,911 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 7.6621 -2.1364 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3284 -1.0128 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0356 -0.5007 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1008 -1.4475 0.4202 C ... |
CHEMBL2107380::en4_A6:S;A9:S;A11:S;A13:S;A17:R;A22:R;A24:S;A29:S;A32:R;A41:R;A45:S;A48:S;A50:S;A62:S;A67:R | CHEMBL2107380 | 4 | 4 | 20,913 | [
"\n RDKit 3D\n\n157160 0 0 0 0 0 0 0 0999 V2000\n 13.0449 1.7044 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8133 1.3516 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4680 1.5634 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8296 0.3666 -0.9690 C ... |
CHEMBL2107797::en1_A2:S;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL2107797 | 1 | 1 | 20,917 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.0793 1.5917 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1410 0.7538 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1710 0.1810 -0.6542 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6997 -1.0547 -1.0985 O ... |
CHEMBL2107822::en0_A16:R;A28:S | CHEMBL2107822 | 0 | 6 | 20,918 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -1.8630 -4.5170 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2769 -3.3717 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1695 -3.0336 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5651 -1.8328 -1.2469 C ... |
CHEMBL2107804::en0_A2:S;A5:R;A7:R | CHEMBL2107804 | 0 | 2 | 20,924 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -4.4911 0.5707 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0334 0.1681 -0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7577 0.7159 0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1731 -0.5396 1.7012 C ... |
CHEMBL2107822::en1_A16:S;A28:S | CHEMBL2107822 | 1 | 5 | 20,926 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.4743 -4.3834 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5948 -3.0882 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6935 -2.1409 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8050 -0.8032 1.0727 C ... |
CHEMBL2107342::en1_A5:R;A7:R;A9:S;A12:S;A18:R;A20:S;A22:S;A24:R;A28:S;A30:S;A33:S;A35:R;A37:S;A39:S;A42:S;A46:R;A48:S;A52:S | CHEMBL2107342 | 1 | 3 | 20,931 | [
"\n RDKit 3D\n\n130132 0 0 0 0 0 0 0 0999 V2000\n 6.8694 1.5378 4.2018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1767 1.6766 3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1361 0.8250 2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4851 0.8798 1.5047 N ... |
CHEMBL2107822::en2_A16:R;A28:R | CHEMBL2107822 | 2 | 6 | 20,934 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -1.1109 4.4652 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7106 3.0021 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5781 3.2033 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1426 2.0027 -1.4526 C ... |
CHEMBL2107825::en2_A6:S;A9:R;A13:R | CHEMBL2107825 | 2 | 7 | 20,940 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -5.9795 -3.3507 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6632 -2.6650 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3529 -3.2505 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4256 -1.7097 -0.4866 O ... |
CHEMBL2107751::en2_A1:S;A7:S;A44:R;A47:S;A48:R;A49:S;A52:R;A54:R;A58:R;A60:S;A62:R;A64:R | CHEMBL2107751 | 2 | 20 | 20,947 | [
"\n RDKit 3D\n\n129137 0 0 0 0 0 0 0 0999 V2000\n -4.5436 1.9949 -3.8974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1081 0.6275 -2.8710 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6181 0.4504 -3.1373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1970 -1.0137 -2.7152 C ... |
CHEMBL2107822::en3_A16:S;A28:R | CHEMBL2107822 | 3 | 6 | 20,967 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.0234 2.8428 -3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4482 1.6222 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6050 1.1569 -2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9969 0.1757 -1.6991 C ... |
CHEMBL2107751::en4_A1:R;A7:S;A44:S;A47:S;A48:S;A49:R;A52:S;A54:S;A58:R;A60:R;A62:R;A64:R | CHEMBL2107751 | 4 | 20 | 20,973 | [
"\n RDKit 3D\n\n129137 0 0 0 0 0 0 0 0999 V2000\n -3.3842 -1.0546 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3655 0.2508 -0.9406 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9282 1.0789 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9042 0.5069 -1.9890 C ... |
CHEMBL2107819::en1_A3:S;A8:S;A12:S;A19:R | CHEMBL2107819 | 1 | 6 | 20,993 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 7.3961 3.0309 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5680 2.0566 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3029 2.2200 -0.8253 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4686 1.4219 -0.1372 C ... |
CHEMBL2107819::en3_A3:S;A8:R;A12:S;A19:R | CHEMBL2107819 | 3 | 7 | 20,999 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -1.6708 -4.0305 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1084 -2.8001 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0600 -1.5962 -0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2292 -1.3705 -1.4435 C ... |
CHEMBL2107819::en4_A3:R;A8:S;A12:R;A19:R | CHEMBL2107819 | 4 | 8 | 21,006 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 6.2211 2.7788 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0587 1.7444 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9112 0.9290 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5828 1.2971 1.1947 C ... |
CHEMBL2107825::en0_A6:S;A9:S;A13:R | CHEMBL2107825 | 0 | 4 | 21,014 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -4.7130 4.0343 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3233 2.7898 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1938 3.6302 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2276 2.1828 0.6106 O ... |
CHEMBL2107820::en3_A9:S;A24:S;A39:R;A54:R | CHEMBL2107820 | 3 | 20 | 21,018 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -13.6523 4.5205 3.7603 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.3384 3.6550 4.0465 O 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6265 3.4253 2.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.9664 3.6363 1.6331 C ... |
CHEMBL2107825::en1_A6:R;A9:S;A13:R | CHEMBL2107825 | 1 | 6 | 21,038 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -5.9169 1.6123 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2046 2.1702 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9607 3.8609 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7995 1.7822 0.0232 O ... |
CHEMBL2107820::en2_A9:R;A24:R;A39:S;A54:R | CHEMBL2107820 | 2 | 20 | 21,044 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -13.6425 6.0355 2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.1150 4.8383 1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0\n -13.2702 4.1461 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7945 4.1455 1.4601 C ... |
CHEMBL2107819::en0_A3:R;A8:S;A12:S;A19:R | CHEMBL2107819 | 0 | 11 | 21,064 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 0.5079 -0.8042 3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2276 0.4051 3.1103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8376 0.9406 1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2174 1.3751 1.8893 C ... |
CHEMBL2107832::en0_A4:S | CHEMBL2107832 | 0 | 2 | 21,075 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -0.8754 0.8465 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1073 -0.3802 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2299 -0.2685 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0903 0.7831 -0.4400 C ... |
CHEMBL2107819::en2_A3:R;A8:R;A12:S;A19:R | CHEMBL2107819 | 2 | 10 | 21,077 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 5.9411 -1.4047 -2.6715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8909 -2.0888 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9729 -1.3447 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5681 -0.1022 -0.2022 C ... |
CHEMBL2107825::en3_A6:R;A9:R;A13:R | CHEMBL2107825 | 3 | 9 | 21,087 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -4.5954 -1.1606 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6722 -0.7808 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8055 -1.1937 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3360 -0.8607 0.5975 O ... |
CHEMBL2107826::en1_A8:R;A11:R;A12:R;A23:S | CHEMBL2107826 | 1 | 3 | 21,096 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -4.9059 0.9918 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5811 -0.2870 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3839 -0.7464 -0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1231 -0.4213 -0.8083 C ... |
CHEMBL2107831::en0_A7:R | CHEMBL2107831 | 0 | 5 | 21,099 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 9.8022 -0.6213 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4073 0.6167 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0013 0.9313 3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0286 0.2517 2.2817 C ... |
CHEMBL2107832::en1_A4:R | CHEMBL2107832 | 1 | 3 | 21,104 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -0.9029 0.8939 0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1205 -0.3965 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2666 -0.7732 0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1928 -0.1947 1.5078 C ... |
CHEMBL2107759::en4_A5:R;A7:S;A10:S;A15:R;A16:R;A26:R;A29:R;A33:R;A35:S;A52:S;A56:R | CHEMBL2107759 | 4 | 3 | 21,107 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -7.9258 4.3511 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9167 3.0229 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4446 3.5230 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9271 4.5567 -0.3285 O ... |
CHEMBL1615469::en2_A13:R;A16:R | CHEMBL1615469 | 2 | 14 | 21,110 | [
"\n RDKit 3D\n\n 95 97 0 0 0 0 0 0 0 0999 V2000\n 6.1825 -3.6538 3.5203 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8795 -3.9397 2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5129 -4.8604 2.2097 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2188 -2.6736 1.5610 C ... |
CHEMBL2107818::en2_A21:R;A43:R;A45:S;A47:S;A49:S;A51:S | CHEMBL2107818 | 2 | 4 | 21,124 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n -9.3035 -4.4978 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8786 -4.2569 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8517 -4.9355 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9781 -6.3543 0.3497 C ... |
CHEMBL2107818::en0_A21:R;A43:S;A45:S;A47:S;A49:S;A51:S | CHEMBL2107818 | 0 | 6 | 21,128 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n -10.1318 2.7224 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7291 2.2932 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2858 3.0316 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0194 3.7690 -0.5556 C ... |
CHEMBL2107818::en3_A21:S;A43:R;A45:S;A47:S;A49:S;A51:S | CHEMBL2107818 | 3 | 6 | 21,134 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n -10.1532 2.9536 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6725 2.5678 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8177 3.8182 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1833 5.0729 -0.1907 C ... |
CHEMBL2107831::en1_A7:S | CHEMBL2107831 | 1 | 6 | 21,140 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 8.4375 1.0802 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4219 -0.0985 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9844 -1.3347 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7064 -1.6324 -0.1066 C ... |
CHEMBL2107831::en2_A7:R | CHEMBL2107831 | 2 | 5 | 21,146 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -7.7385 -0.6938 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4113 -0.3589 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1705 1.3546 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6496 1.7623 0.9291 C ... |
CHEMBL2107831::en3_A7:S | CHEMBL2107831 | 3 | 5 | 21,151 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 5.0079 3.9440 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2460 2.7677 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9295 2.5445 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0849 1.7764 -0.9132 C ... |
CHEMBL2107825::en4_A6:S;A9:S;A13:S | CHEMBL2107825 | 4 | 7 | 21,156 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -4.6543 -4.2680 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7843 -3.5051 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6093 -2.6998 2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1962 -2.2623 0.7027 O ... |
CHEMBL2107787::en4_A4:S;A7:S;A10:S;A12:S;A14:R;A20:S;A24:R;A28:R;A30:S;A47:S;A49:R;A59:R | CHEMBL2107787 | 4 | 4 | 21,163 | [
"\n RDKit 3D\n\n123129 0 0 0 0 0 0 0 0999 V2000\n -1.9607 1.1300 5.6451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8021 0.1463 4.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9071 0.0935 5.1197 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0391 0.0212 3.7103 O ... |
CHEMBL2107818::en1_A21:S;A43:S;A45:S;A47:S;A49:S;A51:S | CHEMBL2107818 | 1 | 8 | 21,167 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n -5.2680 3.4086 4.9674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4737 2.6194 4.0099 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5963 3.5769 3.2713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2982 4.9016 3.4899 C ... |
CHEMBL2107826::en0_A8:S;A11:R;A12:R;A23:S | CHEMBL2107826 | 0 | 3 | 21,175 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 4.1921 1.6676 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5699 1.0841 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8722 0.4907 0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7198 -0.1438 0.2054 C ... |
CHEMBL2107826::en2_A8:S;A11:S;A12:R;A23:S | CHEMBL2107826 | 2 | 5 | 21,178 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -4.7873 -1.0339 -2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9797 -1.3127 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1001 -1.3018 0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6200 -1.4501 0.1154 C ... |
CHEMBL2107818::en4_A21:R;A43:S;A45:R;A47:S;A49:S;A51:S | CHEMBL2107818 | 4 | 7 | 21,183 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n -7.6188 -4.8083 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4472 -4.4541 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4612 -5.0387 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3797 -6.4638 2.0258 C ... |
CHEMBL2107759::en1_A5:S;A7:S;A10:S;A15:S;A16:R;A26:S;A29:R;A33:S;A35:R;A52:S;A56:S | CHEMBL2107759 | 1 | 3 | 21,190 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -5.4091 7.0498 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4131 5.9053 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8857 4.6984 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7937 4.2859 0.8488 O ... |
CHEMBL2110579::en2_A7:S;A21:R | CHEMBL2110579 | 2 | 5 | 21,193 | [
"\n RDKit 3D\n\n 82 85 0 0 0 0 0 0 0 0999 V2000\n 5.0842 -1.7455 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9141 -1.4282 1.3866 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0193 -0.6438 2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3518 -0.4189 0.4635 N ... |
CHEMBL2107830::en2_A2:S;A4:S;A17:R;A25:R;A27:S;A29:S | CHEMBL2107830 | 2 | 3 | 21,198 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -5.5189 2.6743 -2.4155 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8986 1.1786 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0149 1.1484 -0.5594 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6829 1.2970 0.0950 O ... |
CHEMBL2107759::en0_A5:S;A7:S;A10:R;A15:S;A16:S;A26:R;A29:R;A33:R;A35:S;A52:R;A56:S | CHEMBL2107759 | 0 | 4 | 21,201 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -5.4603 -6.2832 1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1340 -5.9574 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4403 -4.4579 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0726 -4.4068 -0.3367 O ... |
CHEMBL2107830::en0_A2:S;A4:R;A17:R;A25:R;A27:S;A29:S | CHEMBL2107830 | 0 | 3 | 21,205 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -5.1047 1.2862 4.3041 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6780 1.3749 3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3154 0.3270 2.2670 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4232 0.6708 1.1775 O ... |
CHEMBL2107736::en0_A11:S;A14:S | CHEMBL2107736 | 0 | 1 | 21,208 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 6.8699 2.9246 -2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3674 2.6314 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1102 2.5192 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3269 2.2464 -1.7484 C ... |
CHEMBL2107820::en1_A9:S;A24:R;A39:S;A54:R | CHEMBL2107820 | 1 | 20 | 21,209 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n 16.1712 -0.9179 -4.3301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1645 -0.2360 -4.1085 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3363 -0.1608 -3.0512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6140 -1.1501 -2.0598 C ... |
CHEMBL2110588::en0_A10:R;A17:R | CHEMBL2110588 | 0 | 4 | 21,229 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 7.7474 0.8824 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4989 0.6628 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2558 1.6696 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0323 1.0212 0.2752 C ... |
CHEMBL2110579::en1_A7:R;A21:S | CHEMBL2110579 | 1 | 5 | 21,233 | [
"\n RDKit 3D\n\n 82 85 0 0 0 0 0 0 0 0999 V2000\n -4.7240 2.4265 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5120 1.3095 -1.8944 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6198 1.6526 -3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7941 0.1703 -1.6612 N ... |
CHEMBL2110579::en3_A7:R;A21:R | CHEMBL2110579 | 3 | 5 | 21,238 | [
"\n RDKit 3D\n\n 82 85 0 0 0 0 0 0 0 0999 V2000\n 2.9843 -3.0250 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3841 -2.1656 -1.0517 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8011 -2.0274 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5908 -1.9500 0.0049 N ... |
CHEMBL2107830::en4_A2:S;A4:R;A17:S;A25:R;A27:S;A29:S | CHEMBL2107830 | 4 | 3 | 21,243 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -8.1188 -1.1675 -0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7797 -1.8523 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5634 -0.9401 -0.8382 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3590 -1.2405 -0.0361 O ... |
CHEMBL2107820::en0_A9:S;A24:S;A39:S;A54:R | CHEMBL2107820 | 0 | 20 | 21,246 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -15.6983 7.2105 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.1843 5.9784 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -14.3694 5.2157 1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.9331 5.0549 0.2778 C ... |
CHEMBL2107826::en3_A8:R;A11:S;A12:R;A23:S | CHEMBL2107826 | 3 | 4 | 21,266 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -4.5453 2.0947 0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6455 1.1590 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8277 0.3656 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5702 -0.1628 0.1364 C ... |
CHEMBL2110602::en0_A13:S;A20:S | CHEMBL2110602 | 0 | 1 | 21,270 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -4.6473 -1.5295 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9764 -1.7569 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6976 -2.5312 0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6482 -0.3337 0.8561 O ... |
CHEMBL2110585::en2_A5:R;A12:R;A25:S | CHEMBL2110585 | 2 | 11 | 21,271 | [
"\n RDKit 3D\n\n 72 73 0 0 0 0 0 0 0 0999 V2000\n 7.0195 0.4094 -4.5816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6771 0.2393 -3.9588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6137 1.1719 -2.7289 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9686 0.4615 -1.6153 C ... |
CHEMBL2110579::en0_A7:S;A21:S | CHEMBL2110579 | 0 | 6 | 21,282 | [
"\n RDKit 3D\n\n 82 85 0 0 0 0 0 0 0 0999 V2000\n 3.4719 -1.2233 -3.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0648 -1.0286 -2.0899 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4139 -0.2104 -2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1383 -1.8933 -1.1661 N ... |
CHEMBL2107830::en3_A2:R;A4:S;A17:R;A25:R;A27:S;A29:S | CHEMBL2107830 | 3 | 3 | 21,288 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -6.6252 1.4261 0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4337 0.6470 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4985 -0.6765 0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3093 -1.3334 -0.5285 O ... |
CHEMBL2107830::en1_A2:R;A4:R;A17:R;A25:R;A27:S;A29:S | CHEMBL2107830 | 1 | 3 | 21,291 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -5.6185 3.0286 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2892 1.6554 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4498 0.7049 0.9604 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3802 0.3212 1.9064 O ... |
CHEMBL2110588::en3_A10:S;A17:S | CHEMBL2110588 | 3 | 4 | 21,294 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 6.5270 -0.3730 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6198 -1.0833 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1537 -2.2689 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3471 -2.9459 -0.0847 C ... |
CHEMBL2107759::en2_A5:S;A7:S;A10:S;A15:S;A16:R;A26:R;A29:S;A33:R;A35:R;A52:R;A56:S | CHEMBL2107759 | 2 | 3 | 21,298 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -3.7571 6.3696 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4561 5.3485 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2571 4.0809 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7485 3.5554 2.2795 O ... |
CHEMBL2110602::en2_A13:S;A20:R | CHEMBL2110602 | 2 | 1 | 21,301 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 5.3087 2.5516 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9528 0.9953 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6780 0.2368 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7583 1.1778 0.3760 O ... |
CHEMBL2110602::en1_A13:R;A20:S | CHEMBL2110602 | 1 | 1 | 21,302 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -5.2224 1.0923 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2550 -0.0239 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7361 -0.8300 1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9498 0.6356 -0.5862 O ... |
CHEMBL2107826::en4_A8:S;A11:R;A12:S;A23:S | CHEMBL2107826 | 4 | 7 | 21,303 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -4.5604 -1.7505 1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7227 -0.7691 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8191 0.4375 0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3416 0.3217 0.7753 C ... |
CHEMBL210952::en1_A3:S;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL210952 | 1 | 1 | 21,310 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.5726 0.8016 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6067 -0.4576 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6999 -1.3166 0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5965 0.1018 -0.5070 C ... |
CHEMBL2110602::en3_A13:R;A20:R | CHEMBL2110602 | 3 | 1 | 21,311 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -4.9651 -0.9106 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2709 -0.1513 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2179 1.2626 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6286 -0.6351 0.1245 O ... |
CHEMBL210952::en3_A3:S;A6:S;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL210952 | 3 | 1 | 21,312 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.7611 0.9658 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3998 0.8763 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0744 1.7985 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5564 0.1733 -0.3135 C ... |
CHEMBL210952::en4_A3:R;A6:R;A7:S;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL210952 | 4 | 1 | 21,313 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.2222 -0.2373 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9130 -0.6607 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8434 -1.3079 0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6617 0.4814 -0.2613 C ... |
CHEMBL210952::en2_A3:R;A6:S;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL210952 | 2 | 1 | 21,314 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.3555 -1.0613 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2324 -0.5793 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2431 -0.2067 2.6523 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5403 0.1052 0.6000 C ... |
CHEMBL2110585::en0_A5:R;A12:S;A25:S | CHEMBL2110585 | 0 | 10 | 21,315 | [
"\n RDKit 3D\n\n 72 73 0 0 0 0 0 0 0 0999 V2000\n 4.5319 3.4429 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5063 2.4618 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9164 2.2780 -0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7119 1.1178 -1.0726 C ... |
CHEMBL2110588::en1_A10:S;A17:R | CHEMBL2110588 | 1 | 6 | 21,325 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 7.4182 1.4384 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4441 0.4556 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8635 1.5006 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0677 0.6586 -1.3083 C ... |
CHEMBL2110588::en2_A10:R;A17:S | CHEMBL2110588 | 2 | 8 | 21,331 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 4.0623 -3.2383 -2.9308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6363 -2.0623 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6149 -1.1777 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4122 0.2697 -1.2131 C ... |
CHEMBL210952::en0_A3:R;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL210952 | 0 | 1 | 21,339 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.2694 -1.7007 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4901 -0.5564 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6930 0.5452 2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4261 -0.2300 0.3294 C ... |
CHEMBL2107751::en3_A1:R;A7:S;A44:S;A47:R;A48:R;A49:R;A52:R;A54:S;A58:S;A60:R;A62:S;A64:S | CHEMBL2107751 | 3 | 20 | 21,340 | [
"\n RDKit 3D\n\n129137 0 0 0 0 0 0 0 0999 V2000\n -4.1957 -2.0285 -1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9235 -1.1290 -0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3537 -1.5133 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7491 -1.7490 0.5316 C ... |
CHEMBL2107759::en3_A5:R;A7:R;A10:R;A15:R;A16:S;A26:R;A29:S;A33:S;A35:R;A52:R;A56:S | CHEMBL2107759 | 3 | 3 | 21,360 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -6.4480 6.3311 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6090 4.8890 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7060 3.9873 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0454 4.0412 -1.7962 O ... |
CHEMBL2110585::en3_A5:S;A12:R;A25:S | CHEMBL2110585 | 3 | 9 | 21,363 | [
"\n RDKit 3D\n\n 72 73 0 0 0 0 0 0 0 0999 V2000\n 7.6580 1.0420 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5131 -0.1092 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2680 0.3316 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2751 1.2431 -0.1084 C ... |
CHEMBL2110580::en0_A21:R;A28:S;A30:S;A32:S;A34:S;A43:S | CHEMBL2110580 | 0 | 3 | 21,372 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n -3.4350 5.9733 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3608 4.4418 -1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4869 4.1006 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6192 4.7505 -0.7440 C ... |
CHEMBL2110623::en0_A16:S;A26:S | CHEMBL2110623 | 0 | 3 | 21,375 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.8331 2.0157 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8184 1.3973 1.2784 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5924 2.2713 2.4262 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6255 1.6133 3.0785 N ... |
CHEMBL2110580::en2_A21:R;A28:R;A30:S;A32:S;A34:S;A43:S | CHEMBL2110580 | 2 | 4 | 21,378 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n -4.9411 6.3214 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6372 4.7335 0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4255 4.1214 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4519 4.5212 -0.9043 C ... |
CHEMBL2110623::en2_A16:S;A26:R | CHEMBL2110623 | 2 | 5 | 21,382 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -7.0352 -0.3222 -2.3187 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6883 0.2301 -1.0252 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6270 0.9750 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9817 1.5351 0.7011 N ... |
CHEMBL2110623::en3_A16:R;A26:R | CHEMBL2110623 | 3 | 5 | 21,387 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.2304 1.3100 -2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5583 1.4954 -1.0825 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5224 2.9671 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8506 2.9233 0.4972 N ... |
CHEMBL2110632::en0_A12:S | CHEMBL2110632 | 0 | 2 | 21,392 | [
"\n RDKit 3D\n\n 59 59 0 0 0 0 0 0 0 0999 V2000\n -5.9831 -2.9790 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4610 -3.1163 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8480 -1.4871 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5455 -0.9889 0.1326 C ... |
CHEMBL2110625::en0_A7:R;A16:S;A23:R | CHEMBL2110625 | 0 | 3 | 21,394 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -7.3679 1.7558 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2332 0.6203 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1129 1.2314 -0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9804 0.4695 -0.7870 C ... |
CHEMBL2110580::en3_A21:S;A28:R;A30:S;A32:S;A34:S;A43:S | CHEMBL2110580 | 3 | 5 | 21,397 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n 7.3284 -2.7879 3.9928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5987 -2.2001 3.2618 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0682 -1.7114 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3655 -2.1985 1.4559 C ... |
CHEMBL2110625::en2_A7:R;A16:R;A23:R | CHEMBL2110625 | 2 | 3 | 21,402 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.3426 1.0325 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2262 0.0916 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1735 1.1358 0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0920 0.5841 0.8793 C ... |
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