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 |
|---|---|---|---|---|---|
CHEMBL2204263::en0_A20:R;A23:R | CHEMBL2204263 | 0 | 10 | 23,594 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.7617 3.8563 2.4734 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5935 3.1270 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1391 3.2151 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6721 1.8019 2.0848 N ... |
CHEMBL223585::en2_A1:S;A3:S;A5:S;A8:S;A12:R;A21:S | CHEMBL223585 | 2 | 3 | 23,604 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 2.6046 -1.5132 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5507 -0.7152 1.7228 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0821 -0.2606 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4941 -1.0308 0.8309 C ... |
CHEMBL225157::en0_A10:S | CHEMBL225157 | 0 | 4 | 23,607 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 3.2631 3.3389 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2095 2.2219 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7712 1.1381 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5517 0.9756 -0.1855 C ... |
CHEMBL225071::en1_A18:S | CHEMBL225071 | 1 | 5 | 23,611 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 7.3453 -2.6288 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1589 -2.0540 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1432 -2.3984 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0192 -1.7618 0.2928 C ... |
CHEMBL225157::en1_A10:R | CHEMBL225157 | 1 | 3 | 23,616 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -4.9362 1.9235 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0082 0.7982 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9722 0.0084 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6882 0.3616 0.5262 C ... |
CHEMBL2219740::en0_A3:R;A11:S;A16:S;A18:R;A20:R;A22:R;A24:S;A27:R;A29:S;A31:R;A33:R | CHEMBL2219740 | 0 | 18 | 23,619 | [
"\n RDKit 3D\n\n 70 68 0 0 0 0 0 0 0 0999 V2000\n 3.5943 2.0104 1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5361 1.4872 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8961 1.6350 2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6980 0.7122 -0.6215 C ... |
CHEMBL219410::en1_A2:S;A4:S;A7:S;A9:S;A21:S;A25:S;A26:S;A29:R;A32:R;A38:S;A45:S;A50:R;A52:S;A57:R;A60:S | CHEMBL219410 | 1 | 3 | 23,637 | [
"\n RDKit 3D\n\n148152 0 0 0 0 0 0 0 0999 V2000\n -9.4121 -3.4350 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0151 -3.3518 -0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2285 -2.4318 0.2050 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.6511 -2.7256 -0.0140 C ... |
CHEMBL225072::en1_A16:S | CHEMBL225072 | 1 | 8 | 23,640 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -7.5462 2.3778 0.5898 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4667 1.2463 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4751 1.5305 1.5216 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5049 0.4704 1.4515 C ... |
CHEMBL219410::en4_A2:R;A4:R;A7:R;A9:S;A21:S;A25:S;A26:R;A29:R;A32:R;A38:S;A45:S;A50:R;A52:R;A57:S;A60:R | CHEMBL219410 | 4 | 4 | 23,648 | [
"\n RDKit 3D\n\n148152 0 0 0 0 0 0 0 0999 V2000\n -7.4409 4.3124 -2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9835 4.0692 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5307 3.0173 -1.5559 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9679 3.0592 -1.1789 C ... |
CHEMBL2220427::en4_A5:R;A6:S;A8:S;A9:S;A11:R;A13:S;A15:S;A19:S;A21:R;A24:R;A29:R;A32:R;A35:S;A37:R;A41:R;A44:S;A48:R;A51:S | CHEMBL2220427 | 4 | 1 | 23,652 | [
"\n RDKit 3D\n\n126128 0 0 0 0 0 0 0 0999 V2000\n 4.7970 -2.8593 3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9017 -1.9100 2.6061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2357 -2.0656 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7568 -3.1407 1.0941 O ... |
CHEMBL221326::en1_A5:S;A7:R;A10:R;A14:R;A18:S;A22:R;A27:R;A29:S;A38:R;A40:S;A42:R;A44:R | CHEMBL221326 | 1 | 16 | 23,653 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -8.3537 -4.8867 -0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9959 -3.9693 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8602 -2.8008 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3249 -1.6281 0.5382 C ... |
CHEMBL227875::en1_A10:S | CHEMBL227875 | 1 | 4 | 23,669 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -7.3894 -0.5184 1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7948 -0.3940 0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3560 -0.0813 -0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2995 0.0860 0.3588 C ... |
CHEMBL227875::en0_A10:R | CHEMBL227875 | 0 | 3 | 23,673 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -8.0621 -0.4731 -1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9478 -0.6487 -1.5931 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8404 -0.5073 -2.8130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6030 -0.3502 -0.9123 C ... |
CHEMBL221326::en2_A5:S;A7:R;A10:R;A14:R;A18:S;A22:R;A27:S;A29:S;A38:R;A40:R;A42:R;A44:R | CHEMBL221326 | 2 | 15 | 23,676 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -9.9445 -2.3146 -2.2613 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0729 -1.8410 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7537 -1.1411 -1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8965 -0.4325 -1.1779 C ... |
CHEMBL22776::en0_A6:R;A27:R | CHEMBL22776 | 0 | 9 | 23,691 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -7.0507 -2.9106 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2885 -2.7625 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6395 -3.4099 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9361 -1.1513 0.3458 C ... |
CHEMBL228814::en0_A12:S | CHEMBL228814 | 0 | 5 | 23,700 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 5.3272 -1.9532 -3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3547 -1.8655 -2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7377 -1.3679 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8549 -1.1621 0.1571 C ... |
CHEMBL224128::en1_A6:R;A8:R;A11:R;A14:R;A20:R;A22:S;A24:R;A27:R;A29:S;A32:R | CHEMBL224128 | 1 | 3 | 23,705 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 6.9358 0.0514 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6113 -1.3207 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8580 -2.0026 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7120 -1.9119 1.0978 O ... |
CHEMBL219410::en3_A2:S;A4:S;A7:R;A9:R;A21:S;A25:R;A26:R;A29:R;A32:S;A38:S;A45:S;A50:S;A52:S;A57:S;A60:S | CHEMBL219410 | 3 | 4 | 23,708 | [
"\n RDKit 3D\n\n148152 0 0 0 0 0 0 0 0999 V2000\n -6.8119 -3.0304 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6692 -3.0549 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9938 -1.6524 0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4149 -1.6256 0.5944 C ... |
CHEMBL2220427::en1_A5:S;A6:R;A8:S;A9:R;A11:R;A13:S;A15:R;A19:R;A21:S;A24:S;A29:R;A32:S;A35:S;A37:R;A41:S;A44:R;A48:R;A51:R | CHEMBL2220427 | 1 | 2 | 23,712 | [
"\n RDKit 3D\n\n126128 0 0 0 0 0 0 0 0999 V2000\n 6.6666 -1.6792 3.1734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2720 -0.5026 3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5670 0.4868 2.6453 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5657 1.6508 2.6179 O ... |
CHEMBL22776::en1_A6:S;A27:R | CHEMBL22776 | 1 | 8 | 23,714 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -5.3086 -1.6142 4.3279 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2121 -1.5214 3.8498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2116 -0.5768 4.4088 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7813 -1.7573 2.4235 C ... |
CHEMBL228814::en1_A12:R | CHEMBL228814 | 1 | 7 | 23,722 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.8894 -0.1407 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5027 -0.5528 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0272 -1.5557 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7484 -1.7931 0.8609 C ... |
CHEMBL22776::en3_A6:S;A27:S | CHEMBL22776 | 3 | 9 | 23,729 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -5.8558 1.6542 2.1935 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2260 1.7275 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5871 3.1713 0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3101 0.9127 0.0851 C ... |
CHEMBL219410::en0_A2:R;A4:S;A7:S;A9:R;A21:S;A25:S;A26:R;A29:R;A32:R;A38:S;A45:R;A50:S;A52:R;A57:S;A60:R | CHEMBL219410 | 0 | 4 | 23,738 | [
"\n RDKit 3D\n\n148152 0 0 0 0 0 0 0 0999 V2000\n -8.1353 -1.7612 -3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9559 -2.3402 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3150 -1.1598 -0.9377 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.8556 -1.6582 -0.3778 C ... |
CHEMBL224128::en0_A6:S;A8:R;A11:R;A14:R;A20:R;A22:S;A24:R;A27:R;A29:S;A32:R | CHEMBL224128 | 0 | 2 | 23,742 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.4339 -2.3565 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9276 -1.1309 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8851 -0.3235 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7421 -0.9919 -2.4200 O ... |
CHEMBL222863::en0_A1:S;A3:S;A5:S;A7:R;A9:S;A12:R;A13:R;A16:S;A18:S;A27:R;A29:R;A32:S;A35:R;A37:R;A39:R | CHEMBL222863 | 0 | 1 | 23,744 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n -3.9709 1.2582 -1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2312 1.3830 -1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2609 1.3460 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0396 -0.0161 0.6821 C ... |
CHEMBL224128::en3_A6:R;A8:S;A11:R;A14:R;A20:R;A22:S;A24:R;A27:R;A29:S;A32:R | CHEMBL224128 | 3 | 3 | 23,745 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -7.5407 -0.0162 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9761 0.5341 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2833 2.2434 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5929 0.1475 -1.5911 O ... |
CHEMBL224128::en2_A6:S;A8:S;A11:R;A14:R;A20:R;A22:S;A24:R;A27:R;A29:S;A32:R | CHEMBL224128 | 2 | 3 | 23,748 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -6.1088 2.5552 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9004 0.9400 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1300 0.8232 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6604 0.1839 1.3332 O ... |
CHEMBL230158::en0_A3:R | CHEMBL230158 | 0 | 3 | 23,751 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -2.4619 -4.2787 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3967 -3.0239 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2433 -2.0649 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2226 -1.6215 -0.1771 C ... |
CHEMBL226335::en2_A1:S;A3:R;A6:S;A8:R;A31:R;A33:R;A35:S;A37:R;A39:R;A41:S | CHEMBL226335 | 2 | 6 | 23,754 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 4.1051 0.0746 2.9136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9630 -0.5339 1.5709 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7080 -0.8558 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4400 -1.1890 0.1092 C ... |
CHEMBL2220427::en3_A5:R;A6:S;A8:R;A9:R;A11:R;A13:S;A15:R;A19:S;A21:S;A24:R;A29:R;A32:R;A35:R;A37:R;A41:R;A44:S;A48:R;A51:R | CHEMBL2220427 | 3 | 2 | 23,760 | [
"\n RDKit 3D\n\n126128 0 0 0 0 0 0 0 0999 V2000\n 6.7059 -0.3507 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9849 -1.8131 2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6106 -1.5036 2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6930 -1.7330 2.8456 O ... |
CHEMBL223520::en0_A2:R;A4:R;A6:R;A7:S;A9:R;A11:S;A13:S;A16:R;A18:S;A20:S;A22:S;A25:S;A27:S;A29:R;A31:S | CHEMBL223520 | 0 | 3 | 23,762 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -5.9306 1.7702 2.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8945 1.5579 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1969 0.6601 0.4271 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9898 0.3442 -0.3978 O ... |
CHEMBL222863::en1_A1:S;A3:R;A5:S;A7:R;A9:S;A12:S;A13:S;A16:S;A18:S;A27:S;A29:R;A32:S;A35:R;A37:S;A39:R | CHEMBL222863 | 1 | 1 | 23,765 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n 3.7245 -3.2653 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1837 -2.0649 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4603 -1.0544 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9710 0.2196 -0.5266 C ... |
CHEMBL2303613::en2_A7:R;A30:S | CHEMBL2303613 | 2 | 2 | 23,766 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.6830 -3.1594 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0443 -2.0644 -0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9512 -1.1018 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0730 0.0593 0.4155 C ... |
CHEMBL222863::en2_A1:R;A3:S;A5:S;A7:R;A9:S;A12:R;A13:R;A16:R;A18:S;A27:R;A29:S;A32:R;A35:R;A37:S;A39:S | CHEMBL222863 | 2 | 1 | 23,768 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n 6.3570 2.3072 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0584 0.6397 2.0215 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9617 0.5124 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2173 0.4526 -0.1756 C ... |
CHEMBL2303613::en0_A7:R;A30:R | CHEMBL2303613 | 0 | 5 | 23,769 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.6515 -2.8349 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0867 -1.6609 -1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0724 -0.6765 -1.2176 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3031 0.5537 -1.1369 C ... |
CHEMBL222863::en4_A1:R;A3:S;A5:S;A7:S;A9:S;A12:R;A13:R;A16:R;A18:R;A27:R;A29:R;A32:R;A35:S;A37:S;A39:R | CHEMBL222863 | 4 | 1 | 23,774 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n 5.2111 -0.7504 2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4573 -1.0569 1.1912 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.4216 0.4706 0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4510 0.4350 -0.7849 C ... |
CHEMBL230158::en1_A3:S | CHEMBL230158 | 1 | 5 | 23,775 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n 0.9130 -5.7681 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3915 -4.7414 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4664 -3.6199 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1403 -2.3606 -0.5555 C ... |
CHEMBL2303613::en3_A7:S;A30:S | CHEMBL2303613 | 3 | 5 | 23,780 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -1.4675 0.7549 3.5389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6434 0.7128 3.0275 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5184 0.9710 1.6857 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4875 1.0914 0.9632 C ... |
CHEMBL2303630::en0_A3:R;A6:S | CHEMBL2303630 | 0 | 3 | 23,785 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 5.5769 -1.0683 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6471 -1.1248 0.1526 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3844 -0.6664 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6402 0.9980 -0.9309 S ... |
CHEMBL22776::en2_A6:R;A27:S | CHEMBL22776 | 2 | 10 | 23,788 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 8.0633 3.8340 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2131 2.8959 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4820 3.0837 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8760 2.0980 0.4370 C ... |
CHEMBL221326::en0_A5:S;A7:S;A10:S;A14:R;A18:R;A22:R;A27:R;A29:S;A38:R;A40:R;A42:R;A44:R | CHEMBL221326 | 0 | 17 | 23,798 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -7.7946 1.9951 -3.8471 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2264 1.0563 -2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7937 1.0955 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3226 0.1909 -1.6680 C ... |
CHEMBL224128::en4_A6:S;A8:R;A11:S;A14:R;A20:R;A22:S;A24:R;A27:R;A29:S;A32:R | CHEMBL224128 | 4 | 2 | 23,815 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 6.4521 -1.0726 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7337 -0.0326 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3991 -0.2245 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6875 1.0814 1.0045 O ... |
CHEMBL2220427::en0_A5:S;A6:S;A8:S;A9:S;A11:S;A13:R;A15:R;A19:S;A21:S;A24:S;A29:R;A32:S;A35:S;A37:R;A41:R;A44:R;A48:S;A51:S | CHEMBL2220427 | 0 | 2 | 23,817 | [
"\n RDKit 3D\n\n126128 0 0 0 0 0 0 0 0999 V2000\n 2.3693 3.5881 -2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1487 2.6694 -2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4616 1.4286 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3162 0.4940 -2.9146 O ... |
CHEMBL2303613::en1_A7:S;A30:R | CHEMBL2303613 | 1 | 4 | 23,819 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.0974 -2.9549 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3973 -2.4016 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3095 -1.3445 0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3941 -0.6538 1.6460 C ... |
CHEMBL2303630::en2_A3:R;A6:R | CHEMBL2303630 | 2 | 4 | 23,823 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 4.8011 0.6948 -2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6545 1.6217 -1.1071 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6391 0.9702 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9868 -0.6470 0.8337 S ... |
CHEMBL2303630::en3_A3:S;A6:R | CHEMBL2303630 | 3 | 3 | 23,827 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -4.6887 1.1833 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0259 1.0894 -1.4058 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8680 -0.2394 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7029 -0.2058 1.0301 S ... |
CHEMBL2303630::en1_A3:S;A6:S | CHEMBL2303630 | 1 | 4 | 23,830 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 4.2989 2.9527 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1455 1.2745 2.2388 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9041 0.3184 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1836 -0.2005 0.7844 S ... |
CHEMBL2219413::en2_A51:S;A61:S | CHEMBL2219413 | 2 | 14 | 23,834 | [
"\n RDKit 3D\n\n116120 0 0 0 0 0 0 0 0999 V2000\n 13.8008 -3.4024 0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0299 -4.5186 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1817 -5.3818 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9758 -4.3384 -0.0172 N ... |
CHEMBL226335::en0_A1:S;A3:S;A6:S;A8:R;A31:R;A33:R;A35:S;A37:R;A39:R;A41:S | CHEMBL226335 | 0 | 3 | 23,848 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 5.8789 -2.5036 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4686 -1.3276 -0.5203 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0964 -1.0190 -0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7832 0.1501 -1.5315 C ... |
CHEMBL2303630::en4_A3:R;A6:S | CHEMBL2303630 | 4 | 3 | 23,851 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 6.1982 -0.6265 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4114 -1.4850 -0.6625 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8797 0.2674 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1000 0.4352 -1.4324 S ... |
CHEMBL2220427::en2_A5:R;A6:S;A8:R;A9:S;A11:R;A13:R;A15:R;A19:R;A21:S;A24:S;A29:S;A32:S;A35:R;A37:R;A41:S;A44:R;A48:S;A51:S | CHEMBL2220427 | 2 | 4 | 23,854 | [
"\n RDKit 3D\n\n126128 0 0 0 0 0 0 0 0999 V2000\n 1.9487 4.7379 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7070 3.0561 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5449 2.6396 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8133 3.0863 0.0085 O ... |
CHEMBL223520::en1_A2:R;A4:R;A6:R;A7:R;A9:S;A11:S;A13:R;A16:S;A18:S;A20:S;A22:S;A25:S;A27:R;A29:S;A31:R | CHEMBL223520 | 1 | 4 | 23,858 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 6.0548 2.1562 -0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2392 0.9239 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5165 0.4792 0.0221 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0056 -0.7304 -0.5159 O ... |
CHEMBL2304038::en3_A6:S;A7:R | CHEMBL2304038 | 3 | 1 | 23,862 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -6.4851 0.7825 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9606 1.0751 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9284 0.1447 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4010 0.6000 0.5312 C ... |
CHEMBL2304038::en0_A6:R;A7:S | CHEMBL2304038 | 0 | 2 | 23,863 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 5.0653 1.4938 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7498 -0.1416 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3311 -0.2413 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3963 0.3468 0.7167 C ... |
CHEMBL2304038::en2_A6:R;A7:R | CHEMBL2304038 | 2 | 2 | 23,865 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 6.0562 -0.5261 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8046 -0.1420 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6883 -0.4155 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4257 0.1175 -0.3164 C ... |
CHEMBL2304038::en1_A6:S;A7:S | CHEMBL2304038 | 1 | 3 | 23,867 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 5.0072 1.1651 1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0673 1.7686 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8084 1.2005 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8616 1.9677 -0.0873 C ... |
CHEMBL226335::en1_A1:R;A3:S;A6:S;A8:R;A31:R;A33:R;A35:S;A37:R;A39:R;A41:S | CHEMBL226335 | 1 | 6 | 23,870 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 5.3993 0.4298 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1360 -0.6532 -1.1957 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.1239 -1.3305 -1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5922 -2.0764 -0.6269 C ... |
CHEMBL222863::en3_A1:S;A3:R;A5:S;A7:S;A9:R;A12:S;A13:S;A16:S;A18:R;A27:R;A29:S;A32:S;A35:R;A37:R;A39:S | CHEMBL222863 | 3 | 1 | 23,876 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n -6.1679 3.1582 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2673 1.6563 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0013 1.1661 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0080 -0.2652 -0.0368 C ... |
CHEMBL223520::en3_A2:S;A4:R;A6:S;A7:R;A9:S;A11:S;A13:R;A16:R;A18:R;A20:S;A22:R;A25:R;A27:S;A29:R;A31:R | CHEMBL223520 | 3 | 3 | 23,877 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 5.0864 -2.4479 3.7125 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0462 -2.4594 2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2893 -1.1757 1.8360 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1430 -1.0310 1.1636 O ... |
CHEMBL2303613::en4_A7:R;A30:R | CHEMBL2303613 | 4 | 8 | 23,880 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 7.1292 -1.5986 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1156 -1.0895 -0.3535 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0107 -1.1263 0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0190 -0.5535 0.0828 C ... |
CHEMBL2304034::en0_A7:S;A22:R;A33:R | CHEMBL2304034 | 0 | 4 | 23,888 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.8698 1.4334 -3.8537 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5102 0.4913 -2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6525 1.0306 -1.4835 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1164 0.0993 -0.6640 C ... |
CHEMBL226335::en3_A1:R;A3:R;A6:S;A8:R;A31:R;A33:R;A35:S;A37:R;A39:R;A41:S | CHEMBL226335 | 3 | 4 | 23,892 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 6.6467 -2.0375 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8819 -1.0334 -1.5539 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.6402 -0.8697 -0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4722 0.0004 0.0624 C ... |
CHEMBL230006::en0_A3:R;A7:S;A9:S;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL230006 | 0 | 1 | 23,896 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n 4.6260 -1.5095 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2263 -0.2507 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4784 0.7580 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9437 0.4229 2.1762 C ... |
CHEMBL230006::en4_A3:R;A7:S;A9:R;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL230006 | 4 | 1 | 23,897 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -4.7773 -2.8415 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4829 -1.5223 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6985 -0.6689 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3301 -0.9746 -1.4516 C ... |
CHEMBL2304034::en2_A7:S;A22:S;A33:R | CHEMBL2304034 | 2 | 6 | 23,898 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.0977 1.0757 -5.2300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5765 0.9737 -3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9140 0.4228 -2.9005 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1848 0.6603 -1.7359 C ... |
CHEMBL2304034::en3_A7:R;A22:S;A33:R | CHEMBL2304034 | 3 | 5 | 23,904 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.7288 -4.9945 -1.4061 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0623 -4.1519 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3229 -2.7041 -0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4504 -1.8982 -0.1420 C ... |
CHEMBL2304034::en4_A7:S;A22:R;A33:S | CHEMBL2304034 | 4 | 6 | 23,909 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 1.0968 -3.7759 3.0542 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7289 -2.7803 2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8932 -2.1248 1.5217 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3494 -0.9662 1.3271 C ... |
CHEMBL221326::en3_A5:R;A7:S;A10:S;A14:S;A18:S;A22:R;A27:S;A29:S;A38:S;A40:R;A42:R;A44:R | CHEMBL221326 | 3 | 17 | 23,915 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -10.9553 0.7082 1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7760 0.2927 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4115 -0.3488 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0555 -0.5077 -0.5896 C ... |
CHEMBL2304034::en1_A7:R;A22:R;A33:R | CHEMBL2304034 | 1 | 3 | 23,932 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -0.5556 -3.2238 -1.2306 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3751 -2.4545 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5145 -0.9815 -0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2179 -0.2694 0.7059 C ... |
CHEMBL230006::en3_A3:S;A7:R;A9:S;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL230006 | 3 | 1 | 23,935 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -5.0574 2.1887 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3600 0.6948 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0906 1.1541 2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2999 -0.2468 0.9778 C ... |
CHEMBL223520::en4_A2:R;A4:R;A6:S;A7:S;A9:S;A11:R;A13:S;A16:R;A18:R;A20:R;A22:R;A25:R;A27:R;A29:S;A31:S | CHEMBL223520 | 4 | 3 | 23,936 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 4.7480 3.8177 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0056 2.7837 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8387 1.5800 -0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7085 0.7395 -1.3649 O ... |
CHEMBL224436::en1_A2:R;A3:R;A5:R;A7:S;A9:R;A11:R;A13:R;A16:S;A24:R;A27:R;A31:S;A33:S;A38:S;A40:S;A47:R;A53:S | CHEMBL224436 | 1 | 4 | 23,939 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n -2.3794 -1.9773 -2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6849 -0.8387 -2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8069 -0.2077 -1.6235 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2920 0.6649 -0.4376 C ... |
CHEMBL230599::en0_A2:R;A4:R | CHEMBL230599 | 0 | 1 | 23,943 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 5.2659 1.9940 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5352 0.9454 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3808 -0.1892 0.4801 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.7676 -1.0134 0.3219 C ... |
CHEMBL230599::en2_A2:R;A4:S | CHEMBL230599 | 2 | 1 | 23,944 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 0.9970 -1.8196 6.0178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1616 -2.3608 5.4674 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2346 -1.9622 4.0226 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9132 -2.8278 3.3021 C ... |
CHEMBL2272031::en1_A5:S;A7:R;A11:S;A13:S;A26:R;A28:S;A30:S;A33:S;A36:R;A39:S;A42:S;A45:S | CHEMBL2272031 | 1 | 1 | 23,945 | [
"\n RDKit 3D\n\n105105 0 0 0 0 0 0 0 0999 V2000\n 9.2006 -0.9216 -2.6773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6087 0.0626 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1601 0.3646 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5691 1.6005 -1.7607 C ... |
CHEMBL230599::en3_A2:S;A4:S | CHEMBL230599 | 3 | 1 | 23,946 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.1351 -0.9364 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3861 -1.0683 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3895 0.1848 -0.5007 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0555 0.3696 -1.9580 C ... |
CHEMBL223520::en2_A2:R;A4:R;A6:R;A7:R;A9:R;A11:R;A13:S;A16:R;A18:R;A20:R;A22:S;A25:S;A27:R;A29:R;A31:R | CHEMBL223520 | 2 | 4 | 23,947 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -6.8026 -0.1912 2.2018 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8864 -0.7272 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7722 0.5491 0.9507 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0534 0.2176 -0.2937 O ... |
CHEMBL23::en2_A6:S;A22:R | CHEMBL23 | 2 | 1 | 23,951 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -6.9464 1.0108 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5255 1.0815 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1867 1.2645 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0400 0.9407 -0.8203 C ... |
CHEMBL230599::en1_A2:S;A4:R | CHEMBL230599 | 1 | 1 | 23,952 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -6.8106 -0.9183 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7413 -0.1369 0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3575 -0.4453 0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1924 -1.3925 -0.8239 C ... |
CHEMBL230006::en2_A3:R;A7:R;A9:S;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL230006 | 2 | 1 | 23,953 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -5.7880 0.9541 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5479 -0.0979 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2606 0.5891 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9102 -1.3965 0.6774 C ... |
CHEMBL23::en0_A6:S;A22:S | CHEMBL23 | 0 | 1 | 23,954 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 7.3250 -0.4593 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5974 0.3622 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3182 0.3041 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6388 1.3326 0.4307 C ... |
CHEMBL2303614::en1_A4:S;A5:R;A9:S;A11:S;A15:R;A18:S;A20:S;A22:S;A28:R;A32:S | CHEMBL2303614 | 1 | 5 | 23,955 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -5.3660 -1.3733 -3.3689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7733 -1.3997 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3186 -1.5963 -0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4727 -0.5600 -1.7815 N ... |
CHEMBL2304040::en1_A23:R;A27:R;A31:S;A40:S | CHEMBL2304040 | 1 | 9 | 23,960 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 6.3994 6.2362 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2489 4.6710 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2045 4.5468 -1.2673 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0502 3.2295 -1.4870 N ... |
CHEMBL2303614::en4_A4:R;A5:R;A9:R;A11:S;A15:R;A18:S;A20:S;A22:S;A28:R;A32:S | CHEMBL2303614 | 4 | 4 | 23,969 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -4.0460 3.8817 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2495 3.0572 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5067 3.8900 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3725 1.9125 -0.3009 N ... |
CHEMBL2304040::en0_A23:S;A27:R;A31:S;A40:S | CHEMBL2304040 | 0 | 7 | 23,973 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.9056 6.3597 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1195 4.6933 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4153 4.1752 1.7125 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5482 2.8406 1.4663 N ... |
CHEMBL2303614::en3_A4:S;A5:S;A9:S;A11:S;A15:R;A18:S;A20:S;A22:S;A28:R;A32:S | CHEMBL2303614 | 3 | 5 | 23,980 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n 0.0623 3.9643 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3458 2.3389 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3568 1.6452 -1.3556 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4688 2.3517 -0.3966 N ... |
CHEMBL2272031::en0_A5:S;A7:S;A11:R;A13:S;A26:S;A28:S;A30:S;A33:R;A36:R;A39:S;A42:S;A45:S | CHEMBL2272031 | 0 | 1 | 23,985 | [
"\n RDKit 3D\n\n105105 0 0 0 0 0 0 0 0999 V2000\n 8.8889 -2.2666 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6059 -1.9644 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7528 -0.5731 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4947 -0.1755 0.6443 C ... |
CHEMBL2304040::en3_A23:R;A27:S;A31:S;A40:S | CHEMBL2304040 | 3 | 10 | 23,986 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -6.1451 -5.2187 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7654 -3.9718 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0541 -3.0948 -2.4979 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8405 -1.8377 -2.2426 N ... |
CHEMBL23::en1_A6:R;A22:S | CHEMBL23 | 1 | 1 | 23,996 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 6.8138 0.5538 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8952 1.0374 1.1668 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6807 0.7072 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8119 1.3899 0.3836 C ... |
CHEMBL2304040::en4_A23:S;A27:R;A31:R;A40:S | CHEMBL2304040 | 4 | 8 | 23,997 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 3.0548 6.1307 4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3052 4.7651 3.3366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7710 4.8356 2.1922 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1381 3.6662 1.5616 N ... |
CHEMBL2304040::en2_A23:S;A27:S;A31:S;A40:S | CHEMBL2304040 | 2 | 10 | 24,005 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -2.9645 5.3753 -4.3183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2061 3.8968 -3.5574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7545 2.9652 -3.9375 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0899 1.9076 -3.2034 N ... |
CHEMBL2272031::en4_A5:S;A7:S;A11:R;A13:S;A26:S;A28:R;A30:S;A33:R;A36:R;A39:S;A42:R;A45:R | CHEMBL2272031 | 4 | 2 | 24,015 | [
"\n RDKit 3D\n\n105105 0 0 0 0 0 0 0 0999 V2000\n 9.6254 -2.5196 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3758 -2.4380 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6221 -1.1365 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3154 -0.9082 0.3087 C ... |
CHEMBL23::en3_A6:R;A22:R | CHEMBL23 | 3 | 1 | 24,017 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -7.7322 0.6767 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6202 -0.4459 0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3180 0.2314 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8485 1.5242 0.2984 C ... |
CHEMBL2308885::en0_A6:R;A11:R;A14:R;A15:S;A24:S;A26:S;A31:S | CHEMBL2308885 | 0 | 1 | 24,018 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -6.6233 -0.3902 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2894 -1.2045 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3416 0.0683 -2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5751 0.8503 -1.3957 C ... |
CHEMBL232202::en3_A2:R;A4:S;A13:R;A15:R;A17:S | CHEMBL232202 | 3 | 1 | 24,019 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -1.7351 -2.4958 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4161 -2.3263 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3237 -0.6048 0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8531 -0.3517 0.0914 O ... |
CHEMBL232875::en0_A11:S | CHEMBL232875 | 0 | 2 | 24,020 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.2189 -1.0026 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4336 -0.4060 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7289 0.9010 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2536 2.0325 -0.2207 C ... |
CHEMBL2304041::en4_A3:S;A9:R;A15:R;A27:S;A29:R;A34:S;A36:S | CHEMBL2304041 | 4 | 1 | 24,022 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n -6.8803 -0.7697 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6914 -1.6650 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3393 -1.1254 -1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1673 -0.8342 -0.6331 C ... |
CHEMBL232875::en1_A11:R | CHEMBL232875 | 1 | 1 | 24,023 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 7.6613 0.0216 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0482 -0.4694 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6143 -0.4425 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9377 -1.6161 0.8103 C ... |
CHEMBL2111185::en0_A9:S;A10:S;A17:S;A32:S | CHEMBL2111185 | 0 | 11 | 24,024 | [
"\n RDKit 3D\n\n100102 0 0 0 0 0 0 0 0999 V2000\n -6.4559 1.5408 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3752 0.2115 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0019 -0.7767 0.9277 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8982 -1.5768 0.0507 C ... |
CHEMBL2304041::en0_A3:S;A9:R;A15:S;A27:S;A29:R;A34:S;A36:S | CHEMBL2304041 | 0 | 1 | 24,035 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n -5.7613 -3.0332 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6572 -1.9393 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5035 -1.1570 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2340 -0.1925 -0.1879 C ... |
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