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 |
|---|---|---|---|---|---|
CHEMBL275803::en0_A14:R | CHEMBL275803 | 0 | 8 | 25,820 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -6.3234 0.6780 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8085 0.0811 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1393 0.2886 -2.7073 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8315 -0.1368 -2.4600 C ... |
CHEMBL272621::en1_A1:S;A7:S;A10:R;A11:S;A13:S;A15:R;A17:R;A21:R;A23:R;A26:R | CHEMBL272621 | 1 | 2 | 25,828 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 4.8842 -1.7384 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7204 -1.0562 0.4799 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0264 0.5181 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1066 1.3398 0.5984 C ... |
CHEMBL278462::en2_A8:R;A10:R | CHEMBL278462 | 2 | 1 | 25,830 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -4.4736 1.3469 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8899 -0.1202 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5485 -0.0102 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1450 -1.1545 1.3410 C ... |
CHEMBL276568::en1_A11:R;A15:R;A24:S | CHEMBL276568 | 1 | 3 | 25,831 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 7.1325 -0.5556 -1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9443 -0.8772 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0073 0.2612 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8362 0.1512 -0.3904 C ... |
CHEMBL276568::en3_A11:R;A15:S;A24:S | CHEMBL276568 | 3 | 3 | 25,834 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 6.9021 -1.3830 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5511 -1.2309 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1191 0.2271 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8013 0.5392 0.4757 C ... |
CHEMBL276568::en0_A11:S;A15:R;A24:S | CHEMBL276568 | 0 | 4 | 25,837 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 6.2341 -2.6087 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9391 -2.2611 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6338 -0.9771 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4046 -0.4132 -0.6743 C ... |
CHEMBL27769::en2_A1:S;A7:R;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL27769 | 2 | 1 | 25,841 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.2841 -2.0065 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6095 -0.8852 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5822 -0.9750 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5070 0.1762 -1.4502 C ... |
CHEMBL267345::en0_A1:S;A2:S;A4:S;A20:S;A22:R;A24:R;A26:R;A28:S;A30:S;A33:S;A35:S;A38:R;A41:R;A43:R;A47:S;A50:R;A56:R;A59:R;A61:R | CHEMBL267345 | 0 | 1 | 25,842 | [
"\n RDKit 3D\n\n138140 0 0 0 0 0 0 0 0999 V2000\n -9.5126 2.3047 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0994 1.4681 -1.9311 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.1275 1.0602 -0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.7206 0.7961 -0.0882 O ... |
CHEMBL272621::en4_A1:R;A7:S;A10:S;A11:S;A13:S;A15:R;A17:R;A21:R;A23:R;A26:R | CHEMBL272621 | 4 | 3 | 25,843 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.1901 0.4195 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4114 -1.0485 -0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8886 -1.1539 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7440 -0.2835 -0.1802 C ... |
CHEMBL278462::en3_A8:S;A10:R | CHEMBL278462 | 3 | 1 | 25,846 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -3.9414 1.4612 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2532 -0.1412 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2881 -0.8835 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7233 -0.4302 -2.2482 C ... |
CHEMBL276568::en4_A11:S;A15:R;A24:R | CHEMBL276568 | 4 | 4 | 25,847 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 6.8253 1.8208 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5700 0.9978 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1728 0.5252 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9423 -0.1060 0.6173 C ... |
CHEMBL2146095::en0_A16:R | CHEMBL2146095 | 0 | 9 | 25,851 | [
"\n RDKit 3D\n\n 39 35 0 0 0 0 0 0 0 0999 V2000\n 0.9146 2.2195 1.9510 O 0 0 0 0 0 1 0 0 0 0 0 0\n 0.8006 1.0686 1.1225 C 0 0 0 0 0 2 0 0 0 0 0 0\n 0.0971 2.9246 -0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2882 -0.4141 -1.5282 C ... |
CHEMBL272427::en1_A1:S;A13:S;A16:R;A17:R;A18:R;A21:S;A23:R;A27:S;A29:R;A32:R | CHEMBL272427 | 1 | 5 | 25,860 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 2.0959 0.4734 -2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8944 -0.4639 -0.9928 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2441 -0.9052 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4699 0.0200 -0.2330 C ... |
CHEMBL278703::en2_A5:R;A14:S;A18:S | CHEMBL278703 | 2 | 1 | 25,865 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 4.7682 -0.3644 2.2069 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8302 -0.1873 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9933 0.3203 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9891 0.6672 -0.5892 C ... |
CHEMBL272621::en2_A1:R;A7:R;A10:R;A11:S;A13:S;A15:R;A17:R;A21:R;A23:R;A26:R | CHEMBL272621 | 2 | 2 | 25,866 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 4.4212 -1.7727 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6965 -0.9621 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6910 0.3070 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3684 1.2037 0.2657 C ... |
CHEMBL278703::en0_A5:R;A14:R;A18:S | CHEMBL278703 | 0 | 1 | 25,868 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 4.3001 2.1150 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4347 1.1591 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1392 1.8315 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2030 1.0542 -0.0565 C ... |
CHEMBL278703::en3_A5:S;A14:S;A18:S | CHEMBL278703 | 3 | 1 | 25,869 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 5.7340 -0.4200 -1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5582 -0.3465 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5279 0.0723 -1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3606 0.3232 -1.3186 C ... |
CHEMBL279678::en0_A10:R | CHEMBL279678 | 0 | 2 | 25,870 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.4872 0.2402 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4698 -0.2891 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3285 -0.8341 0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2643 -0.1882 0.3135 C ... |
CHEMBL278315::en1_A5:R;A8:S;A11:R;A13:R;A18:S;A23:R | CHEMBL278315 | 1 | 1 | 25,872 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n 6.9582 1.2801 -2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9406 0.4450 -1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0163 1.3353 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1410 0.5604 -0.1286 C ... |
CHEMBL269732::en3_A3:R;A8:R;A11:S;A14:R;A16:R;A27:R;A31:S;A35:S;A38:S;A40:S;A44:S;A46:S;A51:R;A54:S | CHEMBL269732 | 3 | 1 | 25,873 | [
"\n RDKit 3D\n\n126129 0 0 0 0 0 0 0 0999 V2000\n -0.6262 4.9023 2.6335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7697 5.8268 2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0173 6.1939 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7515 4.8916 -0.2463 C ... |
CHEMBL279260::en2_A1:R;A19:S | CHEMBL279260 | 2 | 3 | 25,874 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -0.8807 -1.8988 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8032 -0.8692 -0.6180 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1587 0.5712 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3681 0.3264 0.4015 C ... |
CHEMBL279678::en1_A10:S | CHEMBL279678 | 1 | 2 | 25,877 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.6411 -1.0211 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4650 0.1895 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2543 0.4841 -1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2270 0.5499 -0.3035 C ... |
CHEMBL278703::en1_A5:S;A14:R;A18:S | CHEMBL278703 | 1 | 1 | 25,879 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 4.5479 -2.2982 1.1444 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6871 -1.7299 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3417 -0.2689 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4453 0.4506 0.5516 C ... |
CHEMBL278703::en4_A5:R;A14:R;A18:R | CHEMBL278703 | 4 | 1 | 25,880 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 5.5022 -1.5254 -1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4274 -1.2808 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2829 -1.7340 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1887 -1.3376 -0.6291 C ... |
CHEMBL276568::en2_A11:S;A15:S;A24:S | CHEMBL276568 | 2 | 4 | 25,881 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 5.4257 3.2593 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7131 1.8772 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4635 1.9211 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6769 0.7794 0.0757 C ... |
CHEMBL278570::en3_A13:R;A20:S | CHEMBL278570 | 3 | 5 | 25,885 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 11.1666 -0.2106 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7348 -0.4862 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0907 0.6892 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6510 0.5310 0.8814 C ... |
CHEMBL278315::en4_A5:S;A8:S;A11:S;A13:R;A18:S;A23:R | CHEMBL278315 | 4 | 1 | 25,890 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n 7.7498 1.3800 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5631 0.5983 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4940 1.5407 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4184 0.8160 0.3511 C ... |
CHEMBL278623::en0_A7:R;A21:R | CHEMBL278623 | 0 | 6 | 25,891 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -4.0877 -3.9048 -2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1985 -3.9934 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6641 -5.1053 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9740 -2.6940 -0.5535 N ... |
CHEMBL279260::en0_A1:R;A19:R | CHEMBL279260 | 0 | 5 | 25,897 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -0.6624 1.9456 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5478 0.3011 0.9338 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1746 -0.4473 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2646 -0.2362 -0.8007 C ... |
CHEMBL279260::en1_A1:S;A19:R | CHEMBL279260 | 1 | 3 | 25,902 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -1.0172 -1.0682 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0740 0.2228 0.7012 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0381 1.2765 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4846 0.9464 0.5243 C ... |
CHEMBL278623::en2_A7:R;A21:S | CHEMBL278623 | 2 | 7 | 25,905 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -4.3488 -1.3940 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2313 -2.4072 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4899 -3.1866 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8262 -2.8846 -0.2378 N ... |
CHEMBL279260::en3_A1:S;A19:S | CHEMBL279260 | 3 | 3 | 25,912 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -0.8004 -0.3387 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1104 -0.3300 0.2195 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0573 0.7899 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3954 0.1612 0.9588 C ... |
CHEMBL279785::en0_A4:R;A8:R;A13:S | CHEMBL279785 | 0 | 2 | 25,915 | [
"\n RDKit 3D\n\n 52 51 0 0 0 0 0 0 0 0999 V2000\n -4.4857 1.0436 -3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7685 0.9600 -1.7731 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7705 0.3387 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2451 -0.6001 -2.0566 O ... |
CHEMBL279785::en2_A4:R;A8:S;A13:S | CHEMBL279785 | 2 | 3 | 25,917 | [
"\n RDKit 3D\n\n 52 51 0 0 0 0 0 0 0 0999 V2000\n -3.7684 1.2851 2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1777 0.1981 1.8248 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2254 0.7958 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6738 1.8803 0.8687 O ... |
CHEMBL267345::en4_A1:S;A2:S;A4:R;A20:S;A22:S;A24:S;A26:R;A28:R;A30:S;A33:S;A35:R;A38:R;A41:S;A43:R;A47:S;A50:R;A56:S;A59:R;A61:S | CHEMBL267345 | 4 | 1 | 25,920 | [
"\n RDKit 3D\n\n138140 0 0 0 0 0 0 0 0999 V2000\n 6.8337 2.6282 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6325 1.0410 0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.1574 1.0344 0.4168 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.0142 -0.2049 1.1071 O ... |
CHEMBL278570::en0_A13:S;A20:R | CHEMBL278570 | 0 | 9 | 25,921 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 6.2984 0.5086 3.0811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9370 -0.0449 1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5885 -1.2510 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2969 -1.7278 0.0711 C ... |
CHEMBL267345::en2_A1:S;A2:S;A4:R;A20:S;A22:S;A24:R;A26:S;A28:S;A30:R;A33:S;A35:R;A38:S;A41:S;A43:S;A47:S;A50:R;A56:S;A59:S;A61:S | CHEMBL267345 | 2 | 1 | 25,930 | [
"\n RDKit 3D\n\n138140 0 0 0 0 0 0 0 0999 V2000\n 4.0062 1.6690 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6191 1.5485 -1.4570 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.0949 3.1795 -1.8830 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.5691 3.2500 -1.6710 O ... |
CHEMBL278623::en3_A7:S;A21:S | CHEMBL278623 | 3 | 8 | 25,931 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -4.2560 -2.6995 2.7894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0295 -3.4490 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6376 -2.9597 2.6712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0793 -4.7094 1.9239 N ... |
CHEMBL280481::en0_A8:R | CHEMBL280481 | 0 | 7 | 25,939 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -7.3247 3.9972 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9253 3.1976 0.9316 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1630 3.2857 2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2997 3.0752 -0.2933 C ... |
CHEMBL27769::en0_A1:S;A7:S;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL27769 | 0 | 1 | 25,946 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.0089 0.8363 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8234 -0.3795 -0.2763 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4550 -1.4856 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8866 -1.4167 -0.9093 C ... |
CHEMBL27769::en1_A1:R;A7:S;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL27769 | 1 | 1 | 25,947 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.0403 -0.2545 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6226 -0.3291 0.5136 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1158 1.2116 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6979 1.3912 0.1050 C ... |
CHEMBL272080::en0_A2:S;A3:R;A5:R;A7:R;A8:R;A10:R;A12:S;A14:R;A17:R;A19:S;A21:S;A23:R;A26:S;A30:R;A36:R | CHEMBL272080 | 0 | 3 | 25,948 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -6.1290 -3.2360 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3108 -2.6427 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9553 -2.9128 0.0235 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7536 -2.4229 -0.9265 C ... |
CHEMBL272621::en3_A1:S;A7:R;A10:R;A11:S;A13:S;A15:R;A17:R;A21:R;A23:R;A26:R | CHEMBL272621 | 3 | 2 | 25,951 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -4.7583 -1.4952 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9454 -0.7689 0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.6226 0.8112 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9060 0.7215 -0.6252 C ... |
CHEMBL272080::en1_A2:S;A3:S;A5:R;A7:R;A8:S;A10:S;A12:S;A14:S;A17:S;A19:R;A21:R;A23:S;A26:R;A30:S;A36:R | CHEMBL272080 | 1 | 3 | 25,953 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -6.0513 -3.4486 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7471 -2.8796 -0.7686 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4686 -1.6590 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9046 -1.2783 0.1957 C ... |
CHEMBL27769::en3_A1:R;A7:R;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL27769 | 3 | 1 | 25,956 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.5118 -1.1226 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8181 -0.6649 0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1087 -1.3432 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4310 -1.1105 -1.2862 C ... |
CHEMBL278570::en4_A13:S;A20:R | CHEMBL278570 | 4 | 10 | 25,957 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 8.9943 1.1263 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9585 -0.0658 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4358 0.3065 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5781 -0.8491 1.9076 C ... |
CHEMBL278570::en2_A13:S;A20:S | CHEMBL278570 | 2 | 10 | 25,967 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 8.1627 2.4723 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3362 1.1090 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1368 -0.0425 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8159 -0.6521 0.9661 C ... |
CHEMBL279785::en1_A4:S;A8:R;A13:S | CHEMBL279785 | 1 | 3 | 25,977 | [
"\n RDKit 3D\n\n 52 51 0 0 0 0 0 0 0 0999 V2000\n 2.4396 1.5518 -3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2259 1.0143 -1.6786 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4504 -0.0021 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0166 -0.9552 -1.8203 O ... |
CHEMBL278315::en0_A5:S;A8:S;A11:R;A13:R;A18:S;A23:R | CHEMBL278315 | 0 | 1 | 25,980 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -7.4222 1.7460 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2651 0.8833 1.0187 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0438 1.6665 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0264 0.8767 0.1372 C ... |
CHEMBL278570::en1_A13:R;A20:R | CHEMBL278570 | 1 | 6 | 25,981 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 9.8528 -0.8647 2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0734 -0.9998 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1483 0.2209 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7632 -0.2234 0.4409 C ... |
CHEMBL279785::en4_A4:R;A8:R;A13:R | CHEMBL279785 | 4 | 3 | 25,987 | [
"\n RDKit 3D\n\n 52 51 0 0 0 0 0 0 0 0999 V2000\n 2.1922 0.3620 -3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0133 -0.4603 -2.2119 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5329 0.2317 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3279 1.1765 -0.9844 O ... |
CHEMBL279785::en3_A4:S;A8:S;A13:S | CHEMBL279785 | 3 | 3 | 25,990 | [
"\n RDKit 3D\n\n 52 51 0 0 0 0 0 0 0 0999 V2000\n -3.8061 -2.3464 -2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2033 -2.0934 -1.4379 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2490 -0.9064 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6529 -0.3991 -2.3028 O ... |
CHEMBL281724::en1_A16:R | CHEMBL281724 | 1 | 3 | 25,993 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.7060 -0.2511 3.0273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5000 -0.0697 1.7414 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5585 0.0559 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5686 0.2723 -0.2973 N ... |
CHEMBL278315::en3_A5:R;A8:R;A11:R;A13:R;A18:S;A23:R | CHEMBL278315 | 3 | 1 | 25,996 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n 7.4605 1.0838 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4518 0.3843 0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3142 1.2553 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4137 0.5981 -0.4844 C ... |
CHEMBL269732::en0_A3:S;A8:R;A11:R;A14:S;A16:S;A27:R;A31:S;A35:S;A38:R;A40:R;A44:R;A46:S;A51:S;A54:R | CHEMBL269732 | 0 | 2 | 25,997 | [
"\n RDKit 3D\n\n126129 0 0 0 0 0 0 0 0999 V2000\n 2.3117 5.0759 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8503 3.9603 -3.0028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6935 3.3224 -2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0887 3.5958 -1.3651 C ... |
CHEMBL278623::en1_A7:S;A21:R | CHEMBL278623 | 1 | 7 | 25,999 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -2.0699 -4.9978 -3.1361 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8144 -4.6141 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2243 -4.8966 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1206 -4.8965 -0.6338 N ... |
CHEMBL27769::en4_A1:S;A7:S;A10:S;A11:S;A14:S;A16:R;A20:R | CHEMBL27769 | 4 | 1 | 26,006 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.8830 1.5608 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5948 0.0237 0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2426 -0.8625 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8356 -1.0786 1.2557 C ... |
CHEMBL280481::en1_A8:S | CHEMBL280481 | 1 | 8 | 26,007 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.7643 2.8430 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0427 3.2365 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1924 4.8878 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1171 2.7024 1.0601 C ... |
CHEMBL279786::en0_A4:S;A15:R;A20:S | CHEMBL279786 | 0 | 3 | 26,015 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n -5.0531 -2.3237 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9543 -1.4968 0.6024 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9492 -1.1293 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6850 -1.9162 -1.2563 O ... |
CHEMBL280481::en3_A8:S | CHEMBL280481 | 3 | 8 | 26,018 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -4.8097 -3.7411 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8402 -2.9284 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4060 -3.0396 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2385 -1.5411 0.0580 C ... |
CHEMBL281724::en0_A16:S | CHEMBL281724 | 0 | 4 | 26,026 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.9667 -1.8898 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1259 -1.0471 0.4954 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3062 -0.1482 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6147 0.7945 -0.4241 N ... |
CHEMBL282686::en0_A3:R | CHEMBL282686 | 0 | 5 | 26,030 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -8.3283 0.5704 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7306 1.2051 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7342 0.7624 0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4084 0.4840 0.1009 C ... |
CHEMBL282686::en1_A3:S | CHEMBL282686 | 1 | 2 | 26,035 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -9.2714 0.9433 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8133 0.7956 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8412 0.4863 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4691 0.2854 0.0795 C ... |
CHEMBL278315::en2_A5:S;A8:R;A11:R;A13:R;A18:S;A23:R | CHEMBL278315 | 2 | 1 | 26,037 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -6.3598 -0.2609 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6104 -0.5405 1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7696 0.6443 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0934 0.3615 -0.0851 C ... |
CHEMBL284377::en0_A1:R | CHEMBL284377 | 0 | 1 | 26,038 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n 1.6638 0.0521 1.7729 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6720 0.0585 0.9385 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2860 -0.9955 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3064 -0.7186 -1.0529 O ... |
CHEMBL279786::en1_A4:R;A15:R;A20:S | CHEMBL279786 | 1 | 8 | 26,039 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n -3.1991 -3.0925 -4.4558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2683 -2.5473 -3.1240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1927 -1.9802 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9584 -2.3027 -2.6119 O ... |
CHEMBL279786::en2_A4:S;A15:S;A20:S | CHEMBL279786 | 2 | 7 | 26,047 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n -5.0910 1.2578 2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7015 1.4594 2.3863 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7899 0.8029 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9166 -0.4254 1.7510 O ... |
CHEMBL283120::en1_A5:S;A12:R;A14:S;A19:R | CHEMBL283120 | 1 | 1 | 26,054 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 1.6416 4.0925 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6589 2.8486 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3164 1.8052 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1182 1.4450 0.5978 C ... |
CHEMBL28338::en1_A10:S;A21:S | CHEMBL28338 | 1 | 1 | 26,055 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 3.2110 1.9618 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2456 0.8185 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5196 0.2604 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5447 -0.6515 -0.5675 C ... |
CHEMBL28338::en0_A10:R;A21:S | CHEMBL28338 | 0 | 1 | 26,056 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 5.1535 -2.8852 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1952 -2.1657 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7690 -0.8797 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8611 -0.0036 0.0434 C ... |
CHEMBL28338::en3_A10:S;A21:R | CHEMBL28338 | 3 | 1 | 26,057 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 4.7962 2.3580 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6196 1.4508 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8647 0.1535 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7076 -0.6226 -0.0831 C ... |
CHEMBL28338::en2_A10:R;A21:R | CHEMBL28338 | 2 | 1 | 26,058 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 4.1507 1.4069 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2131 1.6508 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9943 0.7042 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6955 0.1048 0.6006 C ... |
CHEMBL284377::en1_A1:S | CHEMBL284377 | 1 | 1 | 26,059 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n -0.6472 1.1695 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0576 -0.0536 -0.4941 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0384 -0.9920 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2696 -0.5814 -1.1476 O ... |
CHEMBL279786::en4_A4:S;A15:R;A20:R | CHEMBL279786 | 4 | 6 | 26,060 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n -3.8883 0.3201 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3389 -0.7501 -3.0517 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3515 -0.1704 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7130 0.8729 -2.2114 O ... |
CHEMBL279786::en3_A4:R;A15:S;A20:S | CHEMBL279786 | 3 | 6 | 26,066 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n 3.8043 -1.8645 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0171 -1.0990 -0.8598 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6444 0.2371 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0766 0.5321 -2.6040 O ... |
CHEMBL272080::en2_A2:R;A3:S;A5:R;A7:S;A8:R;A10:R;A12:R;A14:R;A17:R;A19:S;A21:R;A23:R;A26:R;A30:S;A36:R | CHEMBL272080 | 2 | 4 | 26,072 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -5.9445 -4.0230 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7281 -3.3160 -1.6953 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7726 -2.1648 -0.5891 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9722 -0.9200 -1.0620 C ... |
CHEMBL280481::en2_A8:R | CHEMBL280481 | 2 | 7 | 26,076 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -8.1792 -1.2181 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0646 -1.2420 -1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2786 -1.2299 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8296 -0.7730 -0.3498 C ... |
CHEMBL262777::en3_A2:R;A10:S;A14:S;A22:R;A26:S;A30:S;A34:S;A53:R;A70:R;A72:S;A75:S;A77:S;A79:S;A81:R;A83:R;A86:R;A88:R;A99:R | CHEMBL262777 | 3 | 3 | 26,083 | [
"\n RDKit 3D\n\n176185 0 0 0 0 0 0 0 0999 V2000\n 9.0313 -3.5180 3.8036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7836 -4.5556 2.7673 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6987 -3.6816 1.4664 C 0 0 2 0 0 0 0 0 0 0 0 0\n 10.0244 -2.9041 1.0628 C ... |
CHEMBL283820::en1_A5:R | CHEMBL283820 | 1 | 5 | 26,086 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 2.5423 4.6015 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7270 3.6419 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4762 4.2603 1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9732 2.3378 1.1912 C ... |
CHEMBL285123::en0_A1:R | CHEMBL285123 | 0 | 1 | 26,091 | [
"\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n -1.6127 -0.7011 -0.8385 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5392 -0.6797 0.3021 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5027 1.0158 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2261 1.7049 -0.3140 O ... |
CHEMBL284237::en0_A1:S;A3:R | CHEMBL284237 | 0 | 1 | 26,092 | [
"\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n -0.0050 -1.9513 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0196 -1.3365 -0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3153 -1.9510 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7297 -0.9934 1.6600 C ... |
CHEMBL281764::en0_A4:S;A16:S | CHEMBL281764 | 0 | 6 | 26,093 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -4.5180 2.6145 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6065 1.3428 -1.2383 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8535 0.9147 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6600 1.2145 0.6500 O ... |
CHEMBL283820::en0_A5:S | CHEMBL283820 | 0 | 6 | 26,099 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.9080 -0.5978 -3.9062 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3055 -1.6645 -3.3457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9171 -1.6718 -3.7767 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8161 -2.4648 -2.2791 C ... |
CHEMBL281764::en3_A4:R;A16:R | CHEMBL281764 | 3 | 6 | 26,105 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -2.9495 -5.0054 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4095 -3.9269 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1045 -2.5823 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2590 -2.5648 -2.1474 O ... |
CHEMBL284237::en1_A1:R;A3:S | CHEMBL284237 | 1 | 1 | 26,111 | [
"\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n -0.3469 0.1149 -2.7377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0255 0.1646 -1.1515 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4067 1.7656 -0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0246 1.7100 0.4450 C ... |
CHEMBL285123::en1_A1:S | CHEMBL285123 | 1 | 1 | 26,112 | [
"\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n -1.1961 1.5306 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3263 0.2145 0.3540 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0433 -0.8803 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2243 -2.0677 0.2918 O ... |
CHEMBL281764::en2_A4:S;A16:R | CHEMBL281764 | 2 | 8 | 26,113 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -0.9968 -3.6035 -3.2467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9510 -2.9484 -1.9796 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9989 -2.6630 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9790 -3.2173 -1.4574 O ... |
CHEMBL284616::en0_A13:R;A15:S;A21:S;A23:S | CHEMBL284616 | 0 | 2 | 26,121 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -0.5432 -2.4869 -1.2794 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1338 -1.6892 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6215 -1.3748 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3422 -0.2969 -0.3491 C ... |
CHEMBL262777::en4_A2:R;A10:S;A14:R;A22:R;A26:R;A30:S;A34:S;A53:R;A70:S;A72:S;A75:R;A77:S;A79:R;A81:S;A83:R;A86:R;A88:R;A99:S | CHEMBL262777 | 4 | 4 | 26,123 | [
"\n RDKit 3D\n\n176185 0 0 0 0 0 0 0 0999 V2000\n -5.9005 -6.2007 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3428 -6.6153 0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4889 -5.6110 0.6760 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.6926 -6.1687 0.0196 C ... |
CHEMBL282575::en3_A1:R;A4:R;A22:S;A23:S;A26:S | CHEMBL282575 | 3 | 1 | 26,127 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.7557 1.6324 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4643 0.5089 0.2515 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6321 1.4454 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0697 1.5514 -0.5106 C ... |
CHEMBL283120::en2_A5:R;A12:S;A14:S;A19:R | CHEMBL283120 | 2 | 1 | 26,128 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 2.5432 -0.5348 -3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3359 -0.9207 -2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7371 -0.4071 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5478 0.1118 -0.8885 C ... |
CHEMBL283120::en3_A5:S;A12:S;A14:S;A19:R | CHEMBL283120 | 3 | 1 | 26,129 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -3.0793 2.9330 -3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5448 2.2261 -1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7541 1.6176 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3613 1.2167 -1.3562 C ... |
CHEMBL282575::en0_A1:S;A4:S;A22:S;A23:S;A26:S | CHEMBL282575 | 0 | 2 | 26,130 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.1775 -0.6324 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2719 -0.7514 0.4976 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6205 -1.7687 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0108 -1.7497 -0.1576 C ... |
CHEMBL281764::en4_A4:S;A16:S | CHEMBL281764 | 4 | 7 | 26,132 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n 4.1748 -3.6415 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8485 -2.7823 -0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5967 -1.4511 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7878 -1.2947 -0.8927 O ... |
CHEMBL282575::en2_A1:S;A4:R;A22:S;A23:S;A26:S | CHEMBL282575 | 2 | 2 | 26,139 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -4.6550 1.2253 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3161 0.0756 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8612 1.0746 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2614 0.9431 2.2314 C ... |
CHEMBL281764::en1_A4:R;A16:S | CHEMBL281764 | 1 | 8 | 26,141 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -5.2751 1.1249 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7704 0.7047 0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1798 0.6530 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7220 0.5356 -2.0386 O ... |
CHEMBL281786::en1_A2:R;A5:S;A7:R;A12:S;A21:R;A29:S | CHEMBL281786 | 1 | 1 | 26,149 | [
"\n RDKit 3D\n\n 66 72 0 0 0 0 0 0 0 0999 V2000\n -4.4413 -1.7415 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7178 -0.8138 1.4133 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2815 -0.4679 1.1364 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7130 0.4338 2.2713 C ... |
CHEMBL287677::en0_A6:S | CHEMBL287677 | 0 | 1 | 26,150 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 5.5395 0.1570 -1.4838 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5675 -0.1550 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2919 -0.0776 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6891 -1.3192 -0.5836 C ... |
CHEMBL287677::en1_A6:R | CHEMBL287677 | 1 | 1 | 26,151 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 5.9946 -0.0257 0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9697 -0.2926 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6271 -0.1591 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7546 0.4062 1.0989 C ... |
CHEMBL283120::en0_A5:R;A12:R;A14:S;A19:R | CHEMBL283120 | 0 | 1 | 26,152 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 1.2037 -2.1457 2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2637 -1.4788 2.3578 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0016 -0.5906 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8633 -0.6873 0.5461 C ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.