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 |
|---|---|---|---|---|---|
CHEMBL1201407::en3_A11:S;A12:R;A22:R;A25:S | CHEMBL1201407 | 3 | 7 | 3,580 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n 9.2046 -1.0822 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1037 -1.1568 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5232 0.4565 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4510 0.6244 -0.3662 C ... |
CHEMBL1201182::en4_A2:S;A4:R;A7:S;A9:R;A21:R;A25:S;A26:S;A29:S;A32:R;A42:S;A49:S;A54:R;A56:R;A61:R;A64:S | CHEMBL1201182 | 4 | 6 | 3,587 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -9.7721 -2.4326 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4013 -2.6504 1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3361 -2.6505 2.3335 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.9179 -2.8161 1.5829 C ... |
CHEMBL1201776::en3_A2:R;A10:R | CHEMBL1201776 | 3 | 1 | 3,593 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n 0.7000 -2.3654 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7772 -1.1655 2.4029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3240 0.1736 1.4537 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5271 0.4565 0.4897 C ... |
CHEMBL1201407::en2_A11:R;A12:R;A22:R;A25:S | CHEMBL1201407 | 2 | 7 | 3,594 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n 8.8075 1.8963 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4464 0.8542 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0198 1.2984 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1293 0.8024 -1.2452 C ... |
CHEMBL1201780::en1_A4:S | CHEMBL1201780 | 1 | 1 | 3,601 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n -3.8765 -1.3685 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6587 -1.2043 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5332 -1.0704 1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5270 -0.5713 -0.1468 N ... |
CHEMBL1201406::en0_A2:R;A6:R;A7:R;A12:R;A16:R;A17:R;A20:S | CHEMBL1201406 | 0 | 1 | 3,602 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.4604 2.2855 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9215 1.2261 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3018 0.3320 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3793 -0.6143 -0.9171 O ... |
CHEMBL1201758::en0_A11:R | CHEMBL1201758 | 0 | 4 | 3,603 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 5.2275 -2.8528 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8366 -2.1238 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6635 -2.0691 0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7868 -0.4911 -1.0441 C ... |
CHEMBL1201404::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201404 | 2 | 1 | 3,607 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -4.1349 0.3388 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1919 0.8068 -0.9549 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7564 1.4132 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6977 0.6851 -0.5096 C ... |
CHEMBL1201774::en3_A1:R;A3:S;A5:S | CHEMBL1201774 | 3 | 1 | 3,608 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -3.8058 1.1311 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5209 -0.3937 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4711 -1.2715 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1155 -0.2857 1.0713 C ... |
CHEMBL1201776::en0_A2:S;A10:S | CHEMBL1201776 | 0 | 1 | 3,609 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n 1.0756 -1.1499 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2878 -0.3731 2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2492 -0.5420 0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6615 -0.3749 -0.0096 C ... |
CHEMBL1201753::en1_A4:S;A7:S | CHEMBL1201753 | 1 | 3 | 3,610 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.7213 -0.4143 -1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4207 -0.9799 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0480 -1.9555 -0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7255 -0.0131 0.8023 C ... |
CHEMBL1201197::en3_A1:R;A6:S;A11:R;A12:S;A39:R | CHEMBL1201197 | 3 | 4 | 3,613 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 7.3353 2.6847 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4508 1.9273 1.7121 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.5368 2.9724 2.9002 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1559 2.0373 1.1039 C ... |
CHEMBL1201404::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201404 | 4 | 1 | 3,617 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.3486 -2.1521 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7639 -1.0088 1.8615 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3142 -0.7153 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8258 0.4451 1.4300 C ... |
CHEMBL1201753::en2_A4:R;A7:R | CHEMBL1201753 | 2 | 2 | 3,618 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.8912 -0.3794 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3563 0.4317 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9717 1.7983 1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9789 0.7599 0.7206 C ... |
CHEMBL1201774::en2_A1:S;A3:S;A5:S | CHEMBL1201774 | 2 | 1 | 3,620 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -4.6951 0.8385 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3622 -0.2414 -0.3051 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4462 -1.0898 0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0033 0.7570 0.0876 C ... |
CHEMBL1201753::en0_A4:R;A7:S | CHEMBL1201753 | 0 | 3 | 3,621 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 3.4259 2.4008 -0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3426 1.8439 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8661 2.8695 -1.8265 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0451 0.6401 -0.9781 C ... |
CHEMBL1201406::en3_A2:S;A6:S;A7:R;A12:R;A16:R;A17:R;A20:S | CHEMBL1201406 | 3 | 1 | 3,624 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.8164 0.9173 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6491 0.6418 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3086 0.9021 0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6340 2.1408 -0.1709 O ... |
CHEMBL1201776::en1_A2:R;A10:S | CHEMBL1201776 | 1 | 1 | 3,625 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -1.8168 3.0318 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4328 2.0830 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6159 1.1799 0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6166 0.1603 0.2671 C ... |
CHEMBL1201776::en2_A2:S;A10:R | CHEMBL1201776 | 2 | 1 | 3,626 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n 1.0513 2.7485 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4310 1.7320 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0862 0.5493 0.0442 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4233 -0.3000 0.2631 C ... |
CHEMBL1201404::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201404 | 1 | 1 | 3,627 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.8975 -2.7621 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4117 -1.5901 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2525 -1.4648 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6052 -0.5404 1.1756 C ... |
CHEMBL1205461::en1_A1:R | CHEMBL1205461 | 1 | 2 | 3,628 | [
"\n RDKit 3D\n\n 21 20 0 0 0 0 0 0 0 0999 V2000\n -2.7709 -0.8955 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5389 -0.2611 -0.2773 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8074 1.3526 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8058 2.6584 -0.5605 S ... |
CHEMBL1201774::en1_A1:R;A3:R;A5:S | CHEMBL1201774 | 1 | 2 | 3,630 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -2.7372 1.4036 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0236 0.1561 0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9357 0.9564 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7106 -0.1830 -0.2847 C ... |
CHEMBL1201764::en1_A14:S | CHEMBL1201764 | 1 | 6 | 3,632 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 1.1461 4.1410 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8315 3.0231 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4228 3.7245 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3609 1.7897 -1.3180 C ... |
CHEMBL1205461::en0_A1:S | CHEMBL1205461 | 0 | 2 | 3,638 | [
"\n RDKit 3D\n\n 21 20 0 0 0 0 0 0 0 0999 V2000\n -2.3226 -1.3074 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3320 -0.4057 0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7904 1.0599 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2185 1.7182 0.1532 S ... |
CHEMBL1201774::en4_A1:S;A3:R;A5:R | CHEMBL1201774 | 4 | 1 | 3,640 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 3.9205 -0.6855 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6865 -0.7862 0.3942 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8522 -1.0350 -0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2536 0.8408 0.4024 C ... |
CHEMBL1201753::en4_A4:R;A7:S | CHEMBL1201753 | 4 | 3 | 3,641 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.6544 -0.1361 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7896 0.3820 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4303 1.0308 -2.1067 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0031 1.0413 0.2022 C ... |
CHEMBL1201764::en0_A14:R | CHEMBL1201764 | 0 | 4 | 3,644 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n -4.4700 3.8816 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7473 2.3009 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5143 2.5278 -2.5982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2187 2.0200 -0.2648 C ... |
CHEMBL1201404::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201404 | 0 | 1 | 3,648 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -1.9599 2.3910 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8376 1.3783 0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3729 1.2213 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3531 -0.2490 1.4231 C ... |
CHEMBL1201749::en1_A6:S;A16:R;A17:S;A19:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1201749 | 1 | 2 | 3,649 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -6.5327 -2.4149 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4032 -1.6576 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0314 -1.7964 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0415 -0.7673 1.2435 C ... |
CHEMBL1201863::en1_A14:R | CHEMBL1201863 | 1 | 4 | 3,651 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -1.6734 -1.5626 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1418 -0.4272 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4709 -0.0597 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1443 -1.2417 0.3796 O ... |
CHEMBL1201404::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1201404 | 3 | 1 | 3,655 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.8058 -1.9180 2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7857 -1.8388 1.3708 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5945 -0.9266 1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1708 -0.0678 0.8659 C ... |
CHEMBL1201794::en1_A15:R;A17:S;A19:R | CHEMBL1201794 | 1 | 4 | 3,656 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -5.5557 -0.8299 2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3993 -0.6844 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3527 0.7580 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2746 1.0636 -0.1689 C ... |
CHEMBL1201863::en0_A14:S | CHEMBL1201863 | 0 | 4 | 3,660 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 1.4845 -0.0619 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9431 -0.3975 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2888 0.0394 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2852 0.3173 0.3305 O ... |
CHEMBL1201794::en2_A15:S;A17:R;A19:R | CHEMBL1201794 | 2 | 5 | 3,664 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -2.6809 3.9098 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3442 2.3630 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4569 1.4412 -1.6703 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.1283 0.1303 -1.1383 C ... |
CHEMBL1201794::en0_A15:S;A17:S;A19:R | CHEMBL1201794 | 0 | 5 | 3,669 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -5.3371 2.0505 -2.5617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2160 1.2226 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5387 0.4867 -0.6600 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.4990 -0.1565 0.1664 C ... |
CHEMBL1201864::en3_A1:R;A14:S;A15:S;A18:S | CHEMBL1201864 | 3 | 1 | 3,674 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -1.9551 1.6994 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9370 -0.0144 0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2950 -0.2062 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2256 0.2575 -1.3318 C ... |
CHEMBL1201864::en2_A1:S;A14:S;A15:S;A18:S | CHEMBL1201864 | 2 | 1 | 3,675 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -1.8906 0.2260 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8889 0.0952 -0.2187 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3786 1.6866 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1420 1.6389 0.8031 C ... |
CHEMBL1201794::en3_A15:R;A17:R;A19:R | CHEMBL1201794 | 3 | 4 | 3,676 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -6.0301 -2.2815 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6387 -1.9215 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3357 -1.6108 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0346 -1.1276 0.8707 C ... |
CHEMBL1201864::en1_A1:R;A14:R;A15:S;A18:S | CHEMBL1201864 | 1 | 1 | 3,680 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -3.0002 1.2898 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1437 0.1959 0.6154 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4054 1.3377 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0252 0.7511 -0.9835 C ... |
CHEMBL1201752::en2_A9:S;A11:R;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL1201752 | 2 | 1 | 3,681 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n 3.8981 -0.4724 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8535 -0.4846 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9032 -0.3416 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3891 -0.6262 -0.1870 C ... |
CHEMBL1201749::en0_A6:R;A16:R;A17:S;A19:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1201749 | 0 | 1 | 3,682 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -5.9207 -2.5030 -3.6879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1950 -1.6613 -2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8193 -0.9634 -3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0887 -0.0871 -2.2446 C ... |
CHEMBL1201197::en4_A1:S;A6:R;A11:S;A12:S;A39:R | CHEMBL1201197 | 4 | 3 | 3,683 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 7.7095 -2.0851 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3220 -2.5803 0.7283 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.2577 -3.3568 -0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7378 -1.0859 0.3516 C ... |
CHEMBL1201864::en0_A1:S;A14:R;A15:S;A18:S | CHEMBL1201864 | 0 | 1 | 3,686 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -1.1517 1.1768 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5603 -0.3876 0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1485 -1.2381 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2381 -1.9944 0.9622 C ... |
CHEMBL1201794::en4_A15:S;A17:S;A19:S | CHEMBL1201794 | 4 | 4 | 3,687 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -4.8794 3.5569 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9527 2.2334 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4157 1.1683 -0.7355 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.5623 0.0596 -0.2615 C ... |
CHEMBL1201749::en3_A6:S;A16:S;A17:S;A19:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1201749 | 3 | 2 | 3,691 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -6.2816 -2.7805 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7774 -2.4350 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7236 -0.9215 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2712 -0.3259 -0.7525 C ... |
CHEMBL1201864::en4_A1:S;A14:R;A15:R;A18:S | CHEMBL1201864 | 4 | 1 | 3,693 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -2.5047 0.2708 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9597 -0.0203 -0.1870 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3794 1.5495 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0923 1.7719 -0.3230 C ... |
CHEMBL1201749::en4_A6:R;A16:R;A17:R;A19:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1201749 | 4 | 1 | 3,694 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 3.9141 -4.4907 2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0688 -3.2313 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8389 -2.6013 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0578 -1.2820 0.8813 C ... |
CHEMBL1201182::en1_A2:S;A4:R;A7:S;A9:R;A21:S;A25:S;A26:S;A29:R;A32:R;A42:R;A49:R;A54:S;A56:R;A61:S;A64:R | CHEMBL1201182 | 1 | 4 | 3,695 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -9.7614 -4.6148 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5085 -4.9225 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3721 -4.0144 0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.0501 -4.3847 -0.2513 C ... |
CHEMBL1201752::en0_A9:S;A11:S;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL1201752 | 0 | 1 | 3,699 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n 2.8805 -0.0394 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0139 -0.0926 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1647 0.2541 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6156 0.2291 -0.6005 C ... |
CHEMBL1201749::en2_A6:R;A16:S;A17:S;A19:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1201749 | 2 | 1 | 3,700 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.8317 -4.2775 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5840 -3.9657 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7809 -2.5276 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4525 -1.4410 -1.3432 C ... |
CHEMBL1201752::en4_A9:S;A11:S;A13:S;A18:S;A20:S;A22:S;A29:R | CHEMBL1201752 | 4 | 1 | 3,701 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n 3.4628 -0.6901 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3513 -0.3277 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2549 -0.2663 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6212 -0.9738 -0.0505 C ... |
CHEMBL1207745::en2_A4:S;A6:R;A10:R;A11:R;A25:R;A27:S | CHEMBL1207745 | 2 | 2 | 3,702 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 7.6045 3.7669 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6792 2.6160 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8739 2.0453 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9489 1.0434 -1.6931 C ... |
CHEMBL1201182::en0_A2:R;A4:S;A7:S;A9:S;A21:S;A25:S;A26:R;A29:S;A32:S;A42:S;A49:S;A54:S;A56:R;A61:R;A64:R | CHEMBL1201182 | 0 | 6 | 3,704 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -8.7687 0.3626 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4945 1.5163 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4133 1.9767 -0.4576 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.9679 3.4199 -0.3130 C ... |
CHEMBL1201752::en3_A9:R;A11:R;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL1201752 | 3 | 1 | 3,710 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n 3.0530 1.6095 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3989 0.0351 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4596 -0.5114 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5580 -0.2768 1.5737 C ... |
CHEMBL1201752::en1_A9:R;A11:S;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL1201752 | 1 | 1 | 3,711 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n 4.4120 1.0640 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6833 -0.0273 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1882 -0.6374 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6492 -0.9150 -1.0004 C ... |
CHEMBL1208155::en1_A27:S | CHEMBL1208155 | 1 | 5 | 3,712 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -3.2189 6.3662 2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9431 4.8021 2.6570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2978 4.6724 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7602 5.5166 0.5147 C ... |
CHEMBL1207745::en0_A4:S;A6:S;A10:R;A11:R;A25:R;A27:S | CHEMBL1207745 | 0 | 2 | 3,717 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 7.6554 -0.8043 3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7299 -0.3315 2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9328 0.4552 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0066 1.0885 0.8926 C ... |
CHEMBL1208155::en0_A27:R | CHEMBL1208155 | 0 | 7 | 3,719 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -5.1887 -5.5021 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3099 -4.5404 -1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9945 -3.6492 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3636 -4.0151 0.9878 C ... |
CHEMBL1201891::en4_A7:R;A12:R;A14:S;A15:S;A24:R;A26:R;A27:R;A30:R | CHEMBL1201891 | 4 | 1 | 3,726 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 6.7255 1.2140 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3915 0.5385 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4983 1.2974 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3786 -0.4407 -0.5772 O ... |
CHEMBL1206833::en0_A14:S;A30:R | CHEMBL1206833 | 0 | 8 | 3,727 | [
"\n RDKit 3D\n\n 87 90 0 0 0 0 0 0 0 0999 V2000\n 8.3123 2.8447 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9974 2.1020 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0179 0.8543 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6072 -0.1266 0.6686 C ... |
CHEMBL1201891::en1_A7:S;A12:R;A14:R;A15:S;A24:R;A26:R;A27:R;A30:R | CHEMBL1201891 | 1 | 1 | 3,735 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 5.8316 1.8420 -2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2148 0.6566 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5435 0.6236 -0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3139 0.2399 -2.4421 O ... |
CHEMBL1207745::en1_A4:R;A6:S;A10:R;A11:R;A25:R;A27:S | CHEMBL1207745 | 1 | 2 | 3,736 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 6.7505 3.2185 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8840 1.9528 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1280 1.2802 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2606 0.1654 0.0345 C ... |
CHEMBL1213351::en0_A5:S;A19:R | CHEMBL1213351 | 0 | 2 | 3,738 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -0.0825 1.2349 -4.3746 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3487 0.1091 -3.1149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1490 0.8561 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7201 1.8222 -1.6897 O ... |
CHEMBL1213351::en1_A5:R;A19:R | CHEMBL1213351 | 1 | 2 | 3,740 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -1.2814 4.3684 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4316 2.8574 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9134 2.2101 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8101 2.4087 -0.1021 O ... |
CHEMBL1201197::en1_A1:R;A6:R;A11:R;A12:S;A39:R | CHEMBL1201197 | 1 | 3 | 3,742 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 7.2354 -0.3951 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6944 -0.6433 2.0320 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.4340 0.3622 3.0192 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3910 0.0653 1.8820 C ... |
CHEMBL1207745::en4_A4:S;A6:S;A10:S;A11:R;A25:R;A27:S | CHEMBL1207745 | 4 | 2 | 3,745 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -9.1646 -0.7073 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9508 -1.1754 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9815 -1.1802 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7846 -1.4751 -1.4178 C ... |
CHEMBL1213456::en0_A6:R;A9:S | CHEMBL1213456 | 0 | 1 | 3,747 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 0.1177 -1.8136 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0275 -1.6356 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2711 -0.0729 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7174 0.7822 0.4240 C ... |
CHEMBL1201891::en0_A7:R;A12:R;A14:R;A15:S;A24:R;A26:R;A27:R;A30:R | CHEMBL1201891 | 0 | 2 | 3,748 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 4.1229 1.6755 -2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5129 0.0772 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6065 -0.0945 -1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5475 -0.5306 -1.8336 O ... |
CHEMBL1206833::en2_A14:S;A30:S | CHEMBL1206833 | 2 | 13 | 3,750 | [
"\n RDKit 3D\n\n 87 90 0 0 0 0 0 0 0 0999 V2000\n 10.2515 2.1976 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4571 0.7621 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1804 0.6278 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4295 -0.6590 0.7428 C ... |
CHEMBL1213456::en2_A6:R;A9:R | CHEMBL1213456 | 2 | 1 | 3,763 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 0.0239 -2.0361 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3059 -1.8132 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6095 -0.2515 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4753 0.6896 -0.4538 C ... |
CHEMBL1207745::en3_A4:R;A6:R;A10:R;A11:R;A25:R;A27:S | CHEMBL1207745 | 3 | 3 | 3,764 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 7.0577 3.6321 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2665 2.3238 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5765 1.6194 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7852 0.4681 -0.5317 C ... |
CHEMBL1201197::en0_A1:S;A6:R;A11:R;A12:S;A39:R | CHEMBL1201197 | 0 | 5 | 3,767 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 7.2004 -0.4744 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5808 0.2242 -1.4281 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.7683 1.8376 -1.0430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2072 0.0307 -1.4158 C ... |
CHEMBL1213456::en1_A6:S;A9:S | CHEMBL1213456 | 1 | 1 | 3,772 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -0.3318 -1.3271 -2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4385 -1.4506 -0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6061 0.0705 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5861 0.8971 -0.0614 C ... |
CHEMBL1213351::en3_A5:R;A19:S | CHEMBL1213351 | 3 | 2 | 3,773 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -1.2106 -3.6612 -2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9372 -2.3559 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3541 -1.7775 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0717 -2.6128 -0.2232 O ... |
CHEMBL1213351::en2_A5:S;A19:S | CHEMBL1213351 | 2 | 2 | 3,775 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 3.2030 -1.5620 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8120 -1.8783 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5031 -0.8493 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3873 -0.5524 0.3072 O ... |
CHEMBL1201891::en3_A7:S;A12:S;A14:R;A15:S;A24:R;A26:R;A27:R;A30:R | CHEMBL1201891 | 3 | 2 | 3,777 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 4.2130 0.1303 3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5744 -0.4894 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4566 -0.6733 2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4548 -0.1956 1.1228 O ... |
CHEMBL1206833::en1_A14:R;A30:R | CHEMBL1206833 | 1 | 11 | 3,779 | [
"\n RDKit 3D\n\n 87 90 0 0 0 0 0 0 0 0999 V2000\n -8.0199 -2.0827 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0319 -1.3900 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5997 0.2134 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6654 1.0094 -0.7873 C ... |
CHEMBL1213456::en3_A6:S;A9:R | CHEMBL1213456 | 3 | 1 | 3,790 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -0.5383 -2.3325 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3565 -1.7876 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5187 -0.2027 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6423 0.6610 0.2436 C ... |
CHEMBL1201748::en4_A2:S;A5:S;A7:S;A11:S;A14:R;A19:R;A20:S;A30:R;A33:S;A37:R;A39:R | CHEMBL1201748 | 4 | 5 | 3,791 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -2.3503 -3.7057 -3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6734 -2.7407 -3.1213 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9496 -2.2674 -1.7771 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3018 -1.7900 -1.5805 C ... |
CHEMBL1201891::en2_A7:R;A12:S;A14:R;A15:S;A24:R;A26:R;A27:R;A30:R | CHEMBL1201891 | 2 | 2 | 3,796 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 6.4357 -1.8701 2.6095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7139 -1.7499 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1264 -0.9754 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5532 -2.0051 1.6379 O ... |
CHEMBL1214::en0_A4:R;A5:R;A9:R;A22:R | CHEMBL1214 | 0 | 3 | 3,798 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.9253 0.2604 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6415 -0.1263 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7194 1.3309 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4968 -1.4025 1.3845 S ... |
CHEMBL1215::en0_A3:R | CHEMBL1215 | 0 | 1 | 3,801 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n 3.7463 0.8781 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8507 -0.3812 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5437 0.3353 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6240 -0.8380 0.0948 C ... |
CHEMBL1201197::en2_A1:S;A6:S;A11:R;A12:S;A39:R | CHEMBL1201197 | 2 | 3 | 3,802 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 7.1083 1.9577 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7571 0.8791 1.5252 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.3017 1.5063 0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3357 0.9799 1.4660 C ... |
CHEMBL1215::en1_A3:S | CHEMBL1215 | 1 | 1 | 3,805 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -3.0927 -1.4841 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0699 -0.9509 -0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0114 0.6886 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7806 1.3210 -0.7738 C ... |
CHEMBL1209734::en1_A12:S;A14:R;A17:R;A20:R;A41:S;A43:S | CHEMBL1209734 | 1 | 7 | 3,806 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -10.1902 3.3991 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1714 2.4877 1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9175 2.5814 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5453 3.0793 -0.4229 N ... |
CHEMBL1213583::en1_A2:S;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1213583 | 1 | 1 | 3,813 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.3235 -0.3947 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3199 -0.6255 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0949 -0.5307 -0.7943 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3183 0.0379 -2.0717 O ... |
CHEMBL1209734::en3_A12:S;A14:S;A17:R;A20:R;A41:S;A43:S | CHEMBL1209734 | 3 | 6 | 3,814 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 9.9218 -0.4781 -2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6477 -0.2910 -2.0903 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0131 -0.3225 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7202 -0.9351 0.0419 N ... |
CHEMBL1214::en3_A4:S;A5:S;A9:R;A22:R | CHEMBL1214 | 3 | 3 | 3,820 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -2.9863 0.8997 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3737 -0.5676 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0151 -1.2878 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8099 -1.2412 -0.1917 S ... |
CHEMBL1214::en2_A4:R;A5:S;A9:R;A22:R | CHEMBL1214 | 2 | 2 | 3,823 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.0218 1.8714 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1928 0.6771 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6310 0.9736 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9483 1.2203 1.9751 S ... |
CHEMBL1213583::en0_A2:R;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1213583 | 0 | 1 | 3,825 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -2.7429 3.6136 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5842 2.2421 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5707 1.0734 0.7564 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7838 0.7556 1.2715 O ... |
CHEMBL1214::en1_A4:S;A5:R;A9:R;A22:R | CHEMBL1214 | 1 | 3 | 3,826 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -5.8473 -0.8001 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3101 -0.7771 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9866 -0.9666 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1173 -1.6218 0.5429 S ... |
CHEMBL1213583::en3_A2:S;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1213583 | 3 | 1 | 3,829 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.3374 -1.0643 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0919 -0.9580 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6471 -0.5067 -1.2298 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9751 -1.7152 -1.7983 O ... |
CHEMBL1208257::en4_A1:R;A7:S;A10:S;A11:R;A15:R;A17:R;A21:S;A23:S;A25:S;A27:R | CHEMBL1208257 | 4 | 1 | 3,830 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.0310 1.4359 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4287 -0.0547 1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.9687 0.0469 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8954 0.0449 2.0284 C ... |
CHEMBL1214::en4_A4:R;A5:R;A9:S;A22:R | CHEMBL1214 | 4 | 3 | 3,831 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -3.1134 -1.3696 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3220 -0.5205 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3402 -0.7676 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6088 -0.0384 -2.0817 S ... |
CHEMBL1215331::en3_A20:R;A21:R | CHEMBL1215331 | 3 | 1 | 3,834 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -4.1983 6.9192 -0.8352 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5822 5.7039 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8821 4.6822 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5655 4.5304 -0.0193 C ... |
CHEMBL1215331::en1_A20:R;A21:S | CHEMBL1215331 | 1 | 1 | 3,835 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -5.4873 5.9309 0.7072 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6698 4.8672 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7267 4.0303 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3549 4.0561 0.9603 C ... |
CHEMBL1208017::en4_A1:S;A7:R;A10:S;A11:S;A13:S;A16:S;A17:R;A21:S;A24:R;A26:S;A28:S | CHEMBL1208017 | 4 | 2 | 3,836 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 2.6183 -2.0505 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3670 -0.8693 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.8912 -0.7739 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7191 -1.8531 0.5910 C ... |
CHEMBL1218::en1_A7:R | CHEMBL1218 | 1 | 2 | 3,838 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 4.7505 1.6836 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4765 0.1052 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5696 -0.4017 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7401 -0.3416 -1.4082 O ... |
CHEMBL1215331::en0_A20:S;A21:S | CHEMBL1215331 | 0 | 1 | 3,840 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -5.4909 6.0080 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6541 4.9458 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6932 4.1094 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3408 4.1980 -0.2956 C ... |
CHEMBL1218::en0_A7:S | CHEMBL1218 | 0 | 2 | 3,841 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 6.0736 0.6543 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8740 0.6707 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7210 0.2577 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8691 -0.8355 1.5011 O ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.