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 |
|---|---|---|---|---|---|
CHEMBL1323::en3_A6:R;A8:R;A20:S;A23:S;A27:R | CHEMBL1323 | 3 | 7 | 5,821 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -4.4487 0.9644 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0348 0.6564 3.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2060 0.2437 5.0678 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9079 0.0029 2.8904 C ... |
CHEMBL1367478::en0_A1:R | CHEMBL1367478 | 0 | 5 | 5,828 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -0.2550 -1.4945 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2553 -1.4617 0.7746 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7038 -0.6593 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3658 -0.5906 -0.6885 C ... |
CHEMBL135::en4_A1:S;A4:S;A14:R;A15:S;A18:S | CHEMBL135 | 4 | 1 | 5,833 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.4023 -0.2827 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1447 0.4967 -0.5974 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2045 1.8703 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3181 1.3433 -1.1888 C ... |
CHEMBL1363::en1_A7:R;A11:R | CHEMBL1363 | 1 | 5 | 5,834 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 7.7644 0.5692 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7113 1.1792 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5233 0.8555 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4019 -0.4637 -0.3467 C ... |
CHEMBL1328968::en3_A3:S;A4:S;A14:R;A16:R;A19:S;A21:S | CHEMBL1328968 | 3 | 1 | 5,839 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 3.4887 -2.6272 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5744 -1.9753 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1416 -2.1120 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5206 -0.7998 -0.7512 C ... |
CHEMBL135::en3_A1:R;A4:R;A14:S;A15:S;A18:S | CHEMBL135 | 3 | 1 | 5,840 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.4170 2.1641 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3448 0.4574 -0.4007 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6725 -0.0679 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0671 0.0186 -1.6230 C ... |
CHEMBL1372950::en1_A2:R;A4:S;A19:R | CHEMBL1372950 | 1 | 3 | 5,841 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -1.2109 2.3874 -2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8067 0.8540 -2.3261 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0592 0.6448 -1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4640 -0.8453 -0.9266 C ... |
CHEMBL1233528::en1_A2:S;A19:S;A22:R | CHEMBL1233528 | 1 | 5 | 5,844 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n -10.8582 -0.5292 3.2725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6712 -0.7637 2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5265 0.7895 1.5516 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.9539 1.8223 2.5179 C ... |
CHEMBL1380::en0_A12:S;A15:R | CHEMBL1380 | 0 | 1 | 5,849 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 2.1446 -2.1649 2.7525 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8067 -1.5533 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7918 -0.6313 1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5514 0.0985 0.1834 C ... |
CHEMBL1359::en3_A1:R;A3:S;A13:S;A16:S;A30:R;A32:S | CHEMBL1359 | 3 | 3 | 5,850 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -7.2351 1.2760 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2226 -0.2780 -0.7240 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.3406 -1.1176 -1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9019 -0.2769 0.2032 C ... |
CHEMBL1380::en2_A12:S;A15:S | CHEMBL1380 | 2 | 1 | 5,853 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 1.3616 -1.4916 2.0592 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2717 -0.7701 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4174 0.0195 0.7055 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4249 0.8398 -0.3130 C ... |
CHEMBL1330::en1_A4:R;A13:R;A14:R;A16:R;A18:S;A22:R;A24:S;A26:S;A30:S;A31:S | CHEMBL1330 | 1 | 2 | 5,854 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -5.6984 -1.4177 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3333 -0.9456 0.7037 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5066 -1.1013 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0890 -0.3704 1.9567 C ... |
CHEMBL1380::en3_A12:R;A15:S | CHEMBL1380 | 3 | 1 | 5,856 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 1.3717 -3.2128 1.0480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3401 -2.2165 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5220 -1.4009 0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5728 -0.2975 -0.5010 C ... |
CHEMBL13134::en1_A3:R;A20:R;A28:R;A34:S;A44:R | CHEMBL13134 | 1 | 10 | 5,857 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n 3.3776 -2.5851 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3822 -1.5927 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9365 -0.1553 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5803 -1.1001 0.1860 C ... |
CHEMBL1359::en0_A1:S;A3:R;A13:S;A16:S;A30:R;A32:S | CHEMBL1359 | 0 | 4 | 5,867 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -8.0647 1.1944 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5193 0.6130 -0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3167 0.1280 -2.0510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9397 -0.1076 0.3044 C ... |
CHEMBL1330::en0_A4:R;A13:S;A14:R;A16:R;A18:S;A22:R;A24:S;A26:S;A30:S;A31:S | CHEMBL1330 | 0 | 2 | 5,871 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n 5.4934 0.9304 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2795 0.1128 0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3536 1.1733 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0829 0.4467 1.7527 C ... |
CHEMBL1372950::en2_A2:S;A4:R;A19:R | CHEMBL1372950 | 2 | 3 | 5,873 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -1.5040 -2.3675 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2352 -1.1958 1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0762 -0.6040 0.0709 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3065 -1.1783 -0.5461 C ... |
CHEMBL1255800::en4_A15:R;A16:R;A18:R;A21:R;A29:R;A34:S;A37:R;A39:S;A44:R;A51:S;A53:R;A62:R;A63:S;A70:R | CHEMBL1255800 | 4 | 7 | 5,876 | [
"\n RDKit 3D\n\n146149 0 0 0 0 0 0 0 0999 V2000\n -8.3565 -2.8746 2.7509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6544 -2.4227 2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2395 -2.1848 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.0498 -3.2025 1.1194 C ... |
CHEMBL1382::en0_A7:R | CHEMBL1382 | 0 | 2 | 5,883 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 2.8845 -2.6960 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5284 -2.3102 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6705 -2.8119 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3235 -2.3063 1.9344 C ... |
CHEMBL1380::en1_A12:R;A15:R | CHEMBL1380 | 1 | 2 | 5,885 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 1.6284 3.0988 -0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5260 1.5699 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6735 1.0569 -0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6716 -0.3028 -0.2754 C ... |
CHEMBL1364144::en0_A7:S;A11:R;A12:S;A14:S;A22:R;A24:R;A25:R;A28:S | CHEMBL1364144 | 0 | 1 | 5,887 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.6809 -0.2979 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6761 0.1718 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9810 1.2583 -1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7166 -0.1216 0.4349 O ... |
CHEMBL1382::en1_A7:S | CHEMBL1382 | 1 | 1 | 5,888 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 4.6441 -3.4263 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0933 -2.6225 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6613 -2.1135 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1325 -1.2290 1.3342 C ... |
CHEMBL1364144::en1_A7:R;A11:R;A12:S;A14:S;A22:R;A24:R;A25:R;A28:S | CHEMBL1364144 | 1 | 1 | 5,889 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.7881 -0.5824 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0763 0.3332 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9884 1.6591 -1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5906 0.0921 -0.0015 O ... |
CHEMBL138029::en2_A5:S;A15:S;A27:R | CHEMBL138029 | 2 | 7 | 5,890 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -0.6757 2.9301 2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5519 2.7984 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6034 1.8575 0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2839 0.7312 1.0314 C ... |
CHEMBL1364144::en4_A7:S;A11:R;A12:R;A14:S;A22:R;A24:R;A25:R;A28:S | CHEMBL1364144 | 4 | 1 | 5,897 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.4306 3.2503 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8269 1.7479 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0788 1.7506 1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3105 0.9948 -0.5626 O ... |
CHEMBL138029::en1_A5:R;A15:R;A27:R | CHEMBL138029 | 1 | 5 | 5,898 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 1.8119 5.1642 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8306 3.9951 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2548 2.9257 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3836 2.0803 -0.6174 C ... |
CHEMBL1359::en4_A1:S;A3:R;A13:R;A16:S;A30:R;A32:S | CHEMBL1359 | 4 | 3 | 5,903 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -7.2042 -0.7410 -2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0382 -0.0317 -0.6687 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3493 1.4031 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2686 -0.5524 0.5112 C ... |
CHEMBL1370::en1_A3:S;A5:R;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1370 | 1 | 1 | 5,906 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -5.1120 -3.4832 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4293 -2.6031 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9261 -0.9915 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3577 -0.8134 0.1594 C ... |
CHEMBL1372950::en4_A2:S;A4:S;A19:S | CHEMBL1372950 | 4 | 3 | 5,907 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -0.7261 2.9297 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6604 1.7787 0.9892 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3660 0.6686 0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2386 -0.1261 1.3705 C ... |
CHEMBL1372950::en3_A2:R;A4:R;A19:R | CHEMBL1372950 | 3 | 3 | 5,910 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -2.6862 -2.9589 -2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1632 -1.8423 -2.6091 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4824 -0.9427 -1.5467 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0353 -1.6213 -1.2349 C ... |
CHEMBL1372950::en0_A2:S;A4:S;A19:R | CHEMBL1372950 | 0 | 3 | 5,913 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 0.7244 -0.8458 2.7325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0092 -1.6156 1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6486 -0.6121 0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7867 -0.6131 0.1943 C ... |
CHEMBL13817::en0_A7:R | CHEMBL13817 | 0 | 5 | 5,916 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.3527 2.1932 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3065 2.9672 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8361 3.9263 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9023 4.1338 1.2426 N ... |
CHEMBL13134::en4_A3:S;A20:R;A28:S;A34:S;A44:R | CHEMBL13134 | 4 | 14 | 5,921 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n 4.0714 -2.7027 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1196 -1.9775 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7568 -2.3602 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3320 -0.3764 -0.9087 C ... |
CHEMBL1328::en2_A4:S;A8:R;A35:R;A43:R | CHEMBL1328 | 2 | 10 | 5,935 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n -2.8349 -5.6561 -2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6182 -5.2596 -1.1377 S 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3625 -3.8613 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2020 -2.6332 -1.3430 C ... |
CHEMBL1370::en4_A3:R;A5:R;A7:S;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1370 | 4 | 1 | 5,945 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 4.4653 1.9326 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6856 2.6758 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4888 2.2090 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9088 1.1389 0.6371 C ... |
CHEMBL1359::en1_A1:R;A3:R;A13:S;A16:S;A30:R;A32:S | CHEMBL1359 | 1 | 4 | 5,946 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -8.3012 0.1336 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7356 -0.2804 -0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.3986 0.4875 -1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7627 0.4991 0.8414 C ... |
CHEMBL1233528::en2_A2:R;A19:R;A22:R | CHEMBL1233528 | 2 | 4 | 5,950 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n -10.9537 1.1965 2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6640 0.8684 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7448 -0.1739 1.1646 C 0 0 2 0 0 0 0 0 0 0 0 0\n -9.3947 -1.4212 2.0509 C ... |
CHEMBL138029::en4_A5:S;A15:R;A27:S | CHEMBL138029 | 4 | 3 | 5,954 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 1.6949 5.4590 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2080 4.2706 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8696 3.1506 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7444 2.4672 0.3988 C ... |
CHEMBL1364144::en2_A7:S;A11:S;A12:S;A14:S;A22:R;A24:R;A25:R;A28:S | CHEMBL1364144 | 2 | 1 | 5,957 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.1836 2.0011 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1466 1.0409 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2715 0.5074 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0905 1.4810 1.1825 O ... |
CHEMBL1359::en2_A1:S;A3:S;A13:S;A16:S;A30:R;A32:S | CHEMBL1359 | 2 | 5 | 5,958 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -7.1847 2.3824 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1035 1.5759 -0.4297 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.7045 0.9394 -1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8782 1.0217 0.3315 C ... |
CHEMBL1237054::en0_A2:S;A5:S;A7:S;A10:S;A18:S;A20:S;A22:S;A24:S;A26:S;A28:S;A31:R;A33:R;A46:S;A48:S;A50:S;A52:S;A54:S;A56:S;A58:R;A60:R;A63:S;A65:S;A68:R;A71:R;A73:R | CHEMBL1237054 | 0 | 10 | 5,963 | [
"\n RDKit 3D\n\n152159 0 0 0 0 0 0 0 0999 V2000\n 2.5716 -0.4904 -3.1192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5594 -0.7392 -2.1327 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1556 -1.8291 -1.8370 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4926 -2.4957 -2.9991 C ... |
CHEMBL1372::en4_A1:R;A7:S;A12:S;A18:S | CHEMBL1372 | 4 | 11 | 5,973 | [
"\n RDKit 3D\n\n 72 71 0 0 0 0 0 0 0 0999 V2000\n -7.5342 3.9225 -0.7976 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9516 3.1979 0.5628 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.7963 2.7328 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0377 1.6002 0.5179 C ... |
CHEMBL138029::en3_A5:R;A15:S;A27:R | CHEMBL138029 | 3 | 4 | 5,984 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 1.1949 2.3715 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3466 2.5039 -3.0031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5870 1.6352 -2.0985 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8224 1.4766 -1.0825 C ... |
CHEMBL1328::en3_A4:R;A8:R;A35:R;A43:R | CHEMBL1328 | 3 | 15 | 5,988 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n -2.9800 -3.1441 3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3735 -2.3982 3.4530 S 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1059 -0.5379 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1531 0.5815 3.2398 C ... |
CHEMBL1370::en0_A3:R;A5:R;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1370 | 0 | 1 | 6,003 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 5.5535 1.7811 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2219 2.0903 -2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6907 1.9003 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4016 0.3887 -0.9423 C ... |
CHEMBL1370::en3_A3:S;A5:S;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1370 | 3 | 1 | 6,004 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 5.7387 -0.3068 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5128 -1.8993 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4665 -1.6728 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1577 -1.3710 1.0915 C ... |
CHEMBL1370::en2_A3:R;A5:S;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1370 | 2 | 1 | 6,005 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -6.6638 -0.4977 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3484 -0.7402 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5047 0.7645 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7178 0.9577 0.3976 C ... |
CHEMBL13817::en1_A7:S | CHEMBL13817 | 1 | 8 | 6,006 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -3.6766 -4.4355 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0214 -3.3642 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1593 -3.5096 2.9774 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0547 -2.3053 2.0567 N ... |
CHEMBL138029::en0_A5:S;A15:R;A27:R | CHEMBL138029 | 0 | 5 | 6,014 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 2.6893 4.2044 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1299 2.9523 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0429 1.9237 -0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0130 1.6685 -0.2501 C ... |
CHEMBL1364144::en3_A7:R;A11:S;A12:S;A14:S;A22:R;A24:R;A25:R;A28:S | CHEMBL1364144 | 3 | 1 | 6,019 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.4033 0.8246 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9970 0.5129 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3898 -0.1808 -0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5393 1.7252 0.2177 O ... |
CHEMBL1383::en3_A10:R;A13:S;A16:S;A20:R | CHEMBL1383 | 3 | 5 | 6,020 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.1007 -0.8999 1.9411 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2332 -0.4240 1.1812 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.6630 0.9284 0.6446 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8072 1.5737 -0.1900 C ... |
CHEMBL1372::en1_A1:S;A7:S;A12:R;A18:S | CHEMBL1372 | 1 | 10 | 6,025 | [
"\n RDKit 3D\n\n 72 71 0 0 0 0 0 0 0 0999 V2000\n -7.8910 -1.6574 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6833 -2.1255 -0.8331 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8211 -3.1652 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9501 -3.0377 0.8203 C ... |
CHEMBL1372::en2_A1:R;A7:R;A12:R;A18:S | CHEMBL1372 | 2 | 10 | 6,035 | [
"\n RDKit 3D\n\n 72 71 0 0 0 0 0 0 0 0999 V2000\n -7.9134 -1.3835 0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5602 -0.9042 1.5682 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.5574 -1.5199 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1885 -1.8362 1.6390 C ... |
CHEMBL1328::en1_A4:R;A8:S;A35:R;A43:R | CHEMBL1328 | 1 | 13 | 6,045 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 4.2470 -3.4946 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6973 -3.9372 0.4942 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3878 -2.0108 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9899 -2.0266 -1.5190 C ... |
CHEMBL1383::en0_A10:S;A13:R;A16:S;A20:R | CHEMBL1383 | 0 | 7 | 6,058 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -4.3763 -3.4599 -0.6803 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9646 -2.3875 -0.2888 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.7876 -1.1946 -0.6231 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3913 0.0150 -0.3269 C ... |
CHEMBL1372::en0_A1:R;A7:S;A12:R;A18:S | CHEMBL1372 | 0 | 12 | 6,065 | [
"\n RDKit 3D\n\n 72 71 0 0 0 0 0 0 0 0999 V2000\n 5.7458 -0.7658 1.1049 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7484 -1.4777 0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.4906 -2.7204 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2722 -2.9206 -0.9757 C ... |
CHEMBL1387::en1_A2:S;A6:R;A7:R;A17:R;A20:S | CHEMBL1387 | 1 | 1 | 6,077 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.7758 -0.6811 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6330 -0.4384 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4092 0.4480 0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5935 1.7921 0.4430 O ... |
CHEMBL1383::en2_A10:S;A13:S;A16:S;A20:R | CHEMBL1383 | 2 | 5 | 6,078 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.6938 1.6779 0.8625 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7357 0.6118 0.4209 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.1650 -0.3379 -0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2281 -1.2482 -0.5611 C ... |
CHEMBL138225::en2_A7:R;A10:S;A11:S;A22:R;A24:R;A27:S | CHEMBL138225 | 2 | 1 | 6,083 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 5.3308 1.5986 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9347 1.4245 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2312 2.6272 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8347 1.9989 -1.4336 C ... |
CHEMBL138225::en0_A7:R;A10:R;A11:S;A22:R;A24:R;A27:S | CHEMBL138225 | 0 | 1 | 6,084 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -5.3343 2.2143 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9511 1.2673 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3330 2.4058 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1726 0.8643 -1.2886 C ... |
CHEMBL138225::en3_A7:S;A10:S;A11:S;A22:R;A24:R;A27:S | CHEMBL138225 | 3 | 1 | 6,085 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -6.7372 -0.0691 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9615 0.9486 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6190 2.1997 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6707 1.7375 1.3858 C ... |
CHEMBL1328::en4_A4:S;A8:S;A35:S;A43:R | CHEMBL1328 | 4 | 13 | 6,086 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 0.0070 -3.3995 -5.8185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7555 -3.7241 -4.9896 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3606 -3.5671 -3.2245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0087 -2.2420 -2.7101 C ... |
CHEMBL1387::en3_A2:S;A6:S;A7:R;A17:R;A20:S | CHEMBL1387 | 3 | 1 | 6,099 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 5.2667 0.5148 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4112 0.4024 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3518 0.8570 0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2415 2.2191 0.0641 O ... |
CHEMBL1383::en1_A10:R;A13:R;A16:S;A20:R | CHEMBL1383 | 1 | 3 | 6,100 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.4013 1.9456 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4992 0.6965 0.2123 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.9276 -0.1489 -0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0412 -1.2225 -0.6400 C ... |
CHEMBL1237054::en4_A2:R;A5:S;A7:S;A10:S;A18:R;A20:R;A22:S;A24:S;A26:R;A28:R;A31:R;A33:S;A46:S;A48:S;A50:R;A52:S;A54:S;A56:R;A58:S;A60:S;A63:R;A65:S;A68:S;A71:R;A73:R | CHEMBL1237054 | 4 | 7 | 6,103 | [
"\n RDKit 3D\n\n152159 0 0 0 0 0 0 0 0999 V2000\n -1.5242 -2.5481 4.7903 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0727 -2.4993 3.5557 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3158 -3.3216 2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0822 -4.5906 2.6368 C ... |
CHEMBL1394756::en0_A12:R | CHEMBL1394756 | 0 | 4 | 6,110 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 6.4616 2.3079 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8594 0.7773 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0899 0.5613 -1.0495 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2419 -0.9032 -1.3329 C ... |
CHEMBL138225::en4_A7:R;A10:R;A11:R;A22:R;A24:R;A27:S | CHEMBL138225 | 4 | 1 | 6,114 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -4.0544 -2.0416 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1856 -0.7268 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7418 0.0352 2.9706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5263 -0.1905 1.3140 C ... |
CHEMBL1393::en0_A4:R;A12:R;A14:R;A17:R;A19:R;A22:S;A28:R | CHEMBL1393 | 0 | 1 | 6,115 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -1.1939 4.1309 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0027 3.2658 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5094 3.9689 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4958 1.7794 1.0804 S ... |
CHEMBL1383::en4_A10:S;A13:R;A16:R;A20:R | CHEMBL1383 | 4 | 4 | 6,116 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.3264 0.7889 -1.9631 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5458 0.5347 -0.7081 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.1074 1.1507 0.4159 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3391 1.0864 1.5449 C ... |
CHEMBL13134::en3_A3:R;A20:S;A28:R;A34:S;A44:R | CHEMBL13134 | 3 | 14 | 6,120 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n 4.2546 3.2504 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8254 1.8011 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8128 1.5626 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7092 0.8655 0.1214 C ... |
CHEMBL1389::en0_A2:R;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1389 | 0 | 1 | 6,134 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.4100 3.0157 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6687 1.8149 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9684 0.7406 0.7815 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8617 -0.3213 0.8951 O ... |
CHEMBL1385514::en3_A7:R;A11:S;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1385514 | 3 | 1 | 6,135 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.9540 1.1219 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6927 1.3679 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4871 2.1144 -1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8603 1.3032 0.9264 O ... |
CHEMBL1387::en4_A2:R;A6:R;A7:S;A17:R;A20:S | CHEMBL1387 | 4 | 1 | 6,136 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -2.9945 -3.3810 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9372 -2.4660 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0970 -0.9190 -0.1966 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4033 -0.6727 -0.2411 O ... |
CHEMBL1358::en0_A1:S;A4:S;A13:S;A23:S;A35:S;A36:S;A39:S | CHEMBL1358 | 0 | 14 | 6,137 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n -3.2923 -2.5058 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6836 -2.4399 1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4754 -2.2686 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1781 -1.0207 -1.0238 C ... |
CHEMBL1387::en2_A2:R;A6:S;A7:R;A17:R;A20:S | CHEMBL1387 | 2 | 1 | 6,151 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 3.5716 -0.4304 2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5225 -0.4190 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4693 -0.0000 -0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6067 -0.7261 -0.6874 O ... |
CHEMBL1385514::en4_A7:S;A11:R;A12:R;A21:S;A23:S;A25:R;A28:S | CHEMBL1385514 | 4 | 1 | 6,152 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.1281 2.1295 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8286 1.6103 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8564 1.8874 0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9383 1.4190 -1.4404 O ... |
CHEMBL1389::en3_A2:S;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1389 | 3 | 1 | 6,153 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.5606 -0.1012 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4749 -0.0171 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3026 0.7016 0.3913 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1316 2.0739 0.2173 O ... |
CHEMBL1394756::en1_A12:S | CHEMBL1394756 | 1 | 5 | 6,154 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 4.7082 2.9872 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8916 1.5636 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6135 0.6226 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8075 0.0788 -0.0026 C ... |
CHEMBL1389::en2_A2:R;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1389 | 2 | 1 | 6,159 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -0.9871 -1.4638 3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6129 -1.4376 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4985 -0.9956 1.2306 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6662 -0.7683 1.8165 O ... |
CHEMBL1387::en0_A2:R;A6:R;A7:R;A17:R;A20:S | CHEMBL1387 | 0 | 1 | 6,160 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.5946 0.0012 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8723 -0.4456 2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1836 -0.6048 0.7808 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0745 -1.0931 -0.1570 O ... |
CHEMBL1372::en3_A1:S;A7:R;A12:R;A18:S | CHEMBL1372 | 3 | 15 | 6,161 | [
"\n RDKit 3D\n\n 72 71 0 0 0 0 0 0 0 0999 V2000\n -6.0341 4.8518 1.4612 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2277 3.9229 0.3495 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8199 2.6378 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2233 2.3811 0.3586 C ... |
CHEMBL139367::en1_A5:R;A10:R;A11:S;A13:R;A18:S | CHEMBL139367 | 1 | 1 | 6,176 | [
"\n RDKit 3D\n\n 51 51 0 0 0 0 0 0 0 0999 V2000\n 1.8858 -1.7223 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0518 -2.0741 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9223 -0.5129 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1196 -0.3742 0.5873 C ... |
CHEMBL1389::en4_A2:R;A6:R;A7:S;A16:R;A17:R;A20:S | CHEMBL1389 | 4 | 1 | 6,177 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.5394 2.8004 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6371 1.5233 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0007 0.4242 0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2749 0.4342 0.5539 O ... |
CHEMBL139367::en2_A5:S;A10:S;A11:S;A13:R;A18:S | CHEMBL139367 | 2 | 1 | 6,178 | [
"\n RDKit 3D\n\n 51 51 0 0 0 0 0 0 0 0999 V2000\n -2.9387 0.8494 -3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4906 -0.2110 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4313 0.6622 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8766 1.9238 -0.4236 C ... |
CHEMBL1407356::en0_A5:R;A8:R | CHEMBL1407356 | 0 | 1 | 6,179 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.7515 -0.2704 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6692 0.4793 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8204 1.8238 1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5763 0.1581 0.2466 N ... |
CHEMBL1358::en1_A1:R;A4:S;A13:S;A23:S;A35:S;A36:S;A39:S | CHEMBL1358 | 1 | 15 | 6,180 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n -6.0058 -2.7917 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0685 -1.4870 -1.3965 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.0745 -1.0505 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7117 0.1225 0.6005 C ... |
CHEMBL138225::en1_A7:S;A10:R;A11:S;A22:R;A24:R;A27:S | CHEMBL138225 | 1 | 1 | 6,195 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -6.1322 -0.6024 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6805 -0.8760 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6162 -2.1223 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4908 0.1219 0.2210 C ... |
CHEMBL1358::en4_A1:S;A4:S;A13:R;A23:S;A35:S;A36:S;A39:S | CHEMBL1358 | 4 | 16 | 6,196 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n -5.1172 -2.2850 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0360 -1.3345 1.3930 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.9768 -1.1863 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1957 -0.8030 -1.0906 C ... |
CHEMBL1358::en2_A1:S;A4:R;A13:S;A23:S;A35:S;A36:S;A39:S | CHEMBL1358 | 2 | 13 | 6,212 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n -4.2910 2.4587 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5100 1.8705 0.8394 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3412 1.2736 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3172 -0.2499 1.4490 C ... |
CHEMBL139367::en4_A5:S;A10:R;A11:R;A13:R;A18:S | CHEMBL139367 | 4 | 1 | 6,225 | [
"\n RDKit 3D\n\n 51 51 0 0 0 0 0 0 0 0999 V2000\n 3.0978 -2.8496 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8925 -2.4152 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8464 -0.6917 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0938 0.0328 -0.3416 C ... |
CHEMBL139367::en3_A5:R;A10:S;A11:S;A13:R;A18:S | CHEMBL139367 | 3 | 2 | 6,226 | [
"\n RDKit 3D\n\n 51 51 0 0 0 0 0 0 0 0999 V2000\n 3.1869 2.1430 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7002 0.5431 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4965 0.7326 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9716 0.9834 -1.4454 C ... |
CHEMBL139367::en0_A5:S;A10:R;A11:S;A13:R;A18:S | CHEMBL139367 | 0 | 1 | 6,228 | [
"\n RDKit 3D\n\n 51 51 0 0 0 0 0 0 0 0999 V2000\n 4.2067 -0.7218 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0598 -0.2516 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7770 -0.5667 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7747 -0.4127 -2.1799 C ... |
CHEMBL1328::en0_A4:S;A8:S;A35:R;A43:R | CHEMBL1328 | 0 | 18 | 6,229 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 3.8354 0.3450 2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3047 1.7055 2.2292 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5655 1.6888 2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7485 2.6962 2.0038 C ... |
CHEMBL1385514::en0_A7:S;A11:R;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1385514 | 0 | 1 | 6,247 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.4260 0.8956 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6662 0.3545 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9955 -0.1647 -1.3892 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5897 1.1733 -0.4254 O ... |
CHEMBL1385514::en1_A7:R;A11:R;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1385514 | 1 | 1 | 6,248 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.8003 -0.4205 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3728 0.1025 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2077 1.5010 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -0.5715 -0.2474 O ... |
CHEMBL1407356::en1_A5:S;A8:R | CHEMBL1407356 | 1 | 1 | 6,249 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -2.6115 1.4849 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0696 1.1793 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4269 2.2596 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3616 0.1874 0.2107 N ... |
CHEMBL1407356::en2_A5:R;A8:S | CHEMBL1407356 | 2 | 1 | 6,250 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.6796 -0.3902 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5456 -1.0501 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5438 -1.8776 1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6236 -0.0202 0.5647 N ... |
CHEMBL1395::en0_A1:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1395 | 0 | 1 | 6,251 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.4819 -0.3432 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1910 -0.5488 0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8412 -1.5638 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4441 -1.5399 -0.2617 C ... |
CHEMBL1410877::en0_A5:R | CHEMBL1410877 | 0 | 7 | 6,252 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -4.7472 5.6975 0.6960 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6323 4.1402 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4193 4.5052 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5243 3.3646 -0.3534 C ... |
CHEMBL1393::en2_A4:R;A12:S;A14:R;A17:R;A19:R;A22:S;A28:R | CHEMBL1393 | 2 | 1 | 6,259 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -1.0202 4.9282 -2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4444 3.3564 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2849 2.9971 -2.5451 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4628 2.7833 -0.5920 S ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.