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 |
|---|---|---|---|---|---|
CHEMBL1237046::en4_A3:S;A18:R;A32:S;A35:R;A37:R | CHEMBL1237046 | 4 | 2 | 4,828 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 0.3929 -4.5653 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4437 -3.8530 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7778 -4.0964 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0527 -2.2943 -1.0715 C ... |
CHEMBL1237119::en4_A5:S;A9:R;A10:S;A24:R;A26:S | CHEMBL1237119 | 4 | 4 | 4,830 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -6.1999 2.4380 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2145 0.9162 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3910 1.1618 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4774 -0.1336 -1.0670 C ... |
CHEMBL1237125::en2_A6:S;A8:R;A19:R;A21:S | CHEMBL1237125 | 2 | 1 | 4,834 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -6.0536 1.8139 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3223 0.3470 0.1556 P 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1827 -0.4509 0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7217 -0.3019 -1.1015 O ... |
CHEMBL1237125::en1_A6:R;A8:S;A19:R;A21:S | CHEMBL1237125 | 1 | 1 | 4,835 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 1.9235 1.5801 1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0258 0.3397 1.0795 P 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4007 0.8414 1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7913 -0.9140 1.6348 O ... |
CHEMBL1241590::en0_A8:S;A10:R | CHEMBL1241590 | 0 | 3 | 4,836 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 4.7745 -1.0826 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6458 0.3115 0.3522 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6417 1.5858 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7004 0.5651 -0.7027 O ... |
CHEMBL1237124::en3_A15:R;A25:S;A29:R;A30:R;A32:R | CHEMBL1237124 | 3 | 1 | 4,839 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.3829 -2.1215 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4748 -1.4221 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7460 -0.7332 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8565 -1.6189 -0.2170 C ... |
CHEMBL1234613::en2_A8:R;A10:S;A17:R;A22:S;A24:S;A35:R;A37:S;A39:R;A41:S | CHEMBL1234613 | 2 | 8 | 4,840 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -4.7412 -2.7435 0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9362 -2.9473 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7053 -3.6188 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2911 -1.5105 -0.2402 C ... |
CHEMBL1237124::en4_A15:S;A25:R;A29:S;A30:R;A32:R | CHEMBL1237124 | 4 | 1 | 4,848 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 1.2340 -1.9781 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0166 -1.4200 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4710 -0.8705 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5110 -1.8354 0.8488 C ... |
CHEMBL1241590::en1_A8:R;A10:R | CHEMBL1241590 | 1 | 2 | 4,849 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n -5.6675 -0.4365 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8278 0.1633 -0.4245 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3348 1.7219 -0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9412 -0.5353 -1.5539 O ... |
CHEMBL1237122::en0_A5:S;A10:R;A11:S;A21:R;A24:S | CHEMBL1237122 | 0 | 5 | 4,851 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -7.5529 1.9769 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5958 0.5346 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2849 0.8715 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3610 -0.4438 -0.9254 C ... |
CHEMBL1237122::en3_A5:R;A10:S;A11:S;A21:R;A24:S | CHEMBL1237122 | 3 | 2 | 4,856 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n 6.4036 3.1852 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4135 2.8865 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0733 2.6528 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8054 1.1855 -0.4305 C ... |
CHEMBL1237125::en3_A6:R;A8:R;A19:R;A21:S | CHEMBL1237125 | 3 | 2 | 4,858 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 3.8241 1.5614 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2803 1.5270 -0.4435 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6532 0.6922 -1.5741 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7346 3.0485 -1.2115 O ... |
CHEMBL1237119::en3_A5:R;A9:S;A10:R;A24:R;A26:S | CHEMBL1237119 | 3 | 4 | 4,860 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 5.9862 3.1848 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6748 1.9338 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2834 1.6194 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2237 0.6665 -1.1394 C ... |
CHEMBL1237119::en1_A5:R;A9:R;A10:R;A24:R;A26:S | CHEMBL1237119 | 1 | 4 | 4,864 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 7.6017 -0.0475 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7530 -0.8737 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9544 -1.8137 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0970 -1.4750 -0.4417 C ... |
CHEMBL1237125::en0_A6:S;A8:S;A19:R;A21:S | CHEMBL1237125 | 0 | 2 | 4,868 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 2.6805 0.4158 1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8507 0.3482 0.9669 P 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9450 -0.5880 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9267 1.7772 1.2549 O ... |
CHEMBL1237021::en0_A2:R;A3:S;A6:R;A8:S;A13:R;A18:S | CHEMBL1237021 | 0 | 9 | 4,870 | [
"\n RDKit 3D\n\n 71 77 0 0 0 0 0 0 0 0999 V2000\n -4.6199 1.7012 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2168 0.3535 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1015 -0.6189 0.3937 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7738 -0.5818 1.7292 C ... |
CHEMBL1241590::en3_A8:R;A10:S | CHEMBL1241590 | 3 | 4 | 4,879 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 3.6483 0.3022 2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9664 0.6544 0.6437 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8264 2.3029 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2422 0.2537 0.1124 O ... |
CHEMBL1237119::en0_A5:S;A9:R;A10:R;A24:R;A26:S | CHEMBL1237119 | 0 | 3 | 4,883 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 7.6852 -0.9054 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2926 -1.4187 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6310 -1.6529 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6319 -0.6224 1.2684 C ... |
CHEMBL1237212::en1_A5:S;A6:R;A7:R;A10:S | CHEMBL1237212 | 1 | 1 | 4,886 | [
"\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -1.5346 2.4730 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3581 1.1268 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4472 0.3451 1.8396 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2617 -0.9444 1.2867 C ... |
CHEMBL124162::en1_A5:R | CHEMBL124162 | 1 | 1 | 4,887 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -6.2099 2.4686 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8568 1.9063 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4141 0.6976 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0489 -0.2186 0.8135 O ... |
CHEMBL1237122::en2_A5:S;A10:S;A11:S;A21:R;A24:S | CHEMBL1237122 | 2 | 4 | 4,888 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -7.5260 -1.4101 -2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3253 -0.5690 -2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2865 0.5478 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0893 1.5598 -0.9680 C ... |
CHEMBL1237122::en4_A5:S;A10:R;A11:R;A21:R;A24:S | CHEMBL1237122 | 4 | 3 | 4,892 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -8.0403 0.7419 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6336 1.3028 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9029 1.3127 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4087 1.8800 -1.2830 C ... |
CHEMBL1241590::en2_A8:S;A10:S | CHEMBL1241590 | 2 | 4 | 4,895 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 2.5144 3.1592 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5957 1.4798 -0.5342 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5881 1.9960 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1977 1.1370 -1.8326 O ... |
CHEMBL1254025::en1_A5:S | CHEMBL1254025 | 1 | 2 | 4,899 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 5.6843 -1.4866 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4096 -0.9574 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0576 -0.7604 1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6981 -0.1687 0.2636 C ... |
CHEMBL1237122::en1_A5:R;A10:R;A11:S;A21:R;A24:S | CHEMBL1237122 | 1 | 4 | 4,901 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -6.2668 1.2594 -2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3869 -0.1893 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7459 -0.5451 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0986 0.2159 0.3901 C ... |
CHEMBL1241951::en0_A20:S | CHEMBL1241951 | 0 | 2 | 4,905 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 6.2008 3.0989 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7454 1.5850 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9579 0.7673 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6161 -0.5326 1.2643 C ... |
CHEMBL124162::en0_A5:S | CHEMBL124162 | 0 | 1 | 4,907 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -5.4453 -2.9127 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9836 -2.4855 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0325 -0.9217 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9170 -0.5227 0.1561 O ... |
CHEMBL1237124::en1_A15:R;A25:R;A29:R;A30:R;A32:R | CHEMBL1237124 | 1 | 1 | 4,908 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.4751 -1.1238 -2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5561 -0.4825 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8155 0.2387 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9859 0.6971 -1.3811 C ... |
CHEMBL1254025::en3_A5:S | CHEMBL1254025 | 3 | 1 | 4,909 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 6.6451 1.3723 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7476 0.0528 -0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6441 -0.3383 -1.1182 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5444 -0.1764 -0.7459 C ... |
CHEMBL1254025::en0_A5:R | CHEMBL1254025 | 0 | 2 | 4,910 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 5.1830 -2.4563 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0025 -1.4404 -1.8286 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7505 -1.2415 -1.2900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4985 -0.2471 -0.6489 C ... |
CHEMBL1254025::en2_A5:R | CHEMBL1254025 | 2 | 2 | 4,912 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 7.4073 -1.6148 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2050 -1.2847 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3984 -1.3585 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2892 -0.9993 0.0553 C ... |
CHEMBL1234613::en1_A8:S;A10:R;A17:R;A22:S;A24:S;A35:R;A37:S;A39:R;A41:S | CHEMBL1234613 | 1 | 10 | 4,914 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 9.8464 0.8115 1.5447 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0455 0.8096 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0183 1.5678 -0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0001 0.4780 -0.5088 C ... |
CHEMBL124363::en1_A2:R;A7:R | CHEMBL124363 | 1 | 1 | 4,924 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.5038 -1.2339 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5820 -0.8046 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3542 0.1429 0.4135 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1292 0.3880 1.9047 C ... |
CHEMBL124363::en0_A2:S;A7:R | CHEMBL124363 | 0 | 1 | 4,925 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -1.8537 -1.6895 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0278 -0.9050 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2290 0.4932 0.1623 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2865 1.3114 0.7318 C ... |
CHEMBL124363::en2_A2:S;A7:S | CHEMBL124363 | 2 | 1 | 4,926 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.5228 0.8219 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5305 0.1947 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2321 -0.1029 0.2405 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2202 -1.6188 0.6693 C ... |
CHEMBL1255653::en0_A1:S | CHEMBL1255653 | 0 | 1 | 4,927 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 3.8065 -0.5841 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3891 -0.2298 -0.7748 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1588 1.3796 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2427 -0.8550 -1.1646 C ... |
CHEMBL124363::en3_A2:R;A7:S | CHEMBL124363 | 3 | 1 | 4,928 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -1.5069 3.0091 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8306 1.6943 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2494 0.5315 0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5905 0.3463 0.8578 C ... |
CHEMBL1255653::en1_A1:R | CHEMBL1255653 | 1 | 2 | 4,929 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.8822 0.2604 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1651 -1.1804 -0.7913 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5565 -0.6816 -2.0449 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1061 -1.6147 0.2091 C ... |
CHEMBL1236395::en1_A2:R;A4:R;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R;A21:S | CHEMBL1236395 | 1 | 3 | 4,931 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 2.6304 0.4142 3.1031 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3883 1.0646 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8827 0.4760 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4826 1.3655 -0.0272 O ... |
CHEMBL1243298::en0_A4:R;A27:S | CHEMBL1243298 | 0 | 2 | 4,934 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -6.8286 -0.5245 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4500 -0.1459 0.9071 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5267 -0.8329 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6784 -1.6514 0.5384 C ... |
CHEMBL1237124::en0_A15:S;A25:R;A29:R;A30:R;A32:R | CHEMBL1237124 | 0 | 1 | 4,936 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.0117 -0.0618 2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2480 -0.4872 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6021 -0.3230 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7756 -1.0254 1.0880 C ... |
CHEMBL1243298::en2_A4:R;A27:R | CHEMBL1243298 | 2 | 2 | 4,937 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -6.7909 -0.3913 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7698 0.0097 1.1850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3783 -0.5995 2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7505 -0.8845 2.3528 C ... |
CHEMBL1243298::en3_A4:S;A27:R | CHEMBL1243298 | 3 | 2 | 4,939 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -6.5702 1.1355 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6259 -0.2084 -0.8075 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7437 -0.2885 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8081 -1.4702 -1.4223 C ... |
CHEMBL1232653::en3_A15:R;A17:R;A19:R;A23:S;A27:R;A32:S;A34:S;A45:R;A47:S | CHEMBL1232653 | 3 | 18 | 4,941 | [
"\n RDKit 3D\n\n 86 91 0 0 0 0 0 0 0 0999 V2000\n -9.5639 -2.4525 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3242 -1.7445 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4998 -0.1993 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3463 0.6306 -0.4562 C ... |
CHEMBL1243298::en1_A4:S;A27:S | CHEMBL1243298 | 1 | 3 | 4,959 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -6.9440 1.2191 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7997 0.0403 -0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8091 -0.5678 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2617 -0.9496 -1.8971 C ... |
CHEMBL1255840::en1_A9:S | CHEMBL1255840 | 1 | 3 | 4,962 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -4.5944 1.4196 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3022 0.7080 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5193 1.2448 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9235 1.5865 -0.8209 C ... |
CHEMBL1240967::en1_A30:S | CHEMBL1240967 | 1 | 10 | 4,965 | [
"\n RDKit 3D\n\n 83 86 0 0 0 0 0 0 0 0999 V2000\n -3.4545 -1.1890 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4861 -1.1101 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7186 0.4275 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3482 -2.0838 0.2657 C ... |
CHEMBL1255943::en0_achiral | CHEMBL1255943 | 0 | 1 | 4,975 | [
"\n RDKit 3D\n\n 21 16 0 0 0 0 0 0 0 0999 V2000\n 0.2634 0.0074 -0.3273 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9381 -0.0583 -0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1665 0.9822 -0.2572 C 0 0 0 0 0 2 0 0 0 0 0 0\n -0.2214 -0.4959 0.4618 C ... |
CHEMBL1255840::en0_A9:R | CHEMBL1255840 | 0 | 2 | 4,976 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -4.1139 1.3949 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8338 -0.0169 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1573 -0.1758 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1774 -1.0421 0.8470 C ... |
CHEMBL1254682::en0_A6:R;A11:S;A12:S | CHEMBL1254682 | 0 | 1 | 4,978 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.3614 -1.6806 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8835 -0.7030 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9633 0.1733 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9410 0.7235 -0.5400 N ... |
CHEMBL1254766::en1_A4:S;A9:S;A10:S | CHEMBL1254766 | 1 | 1 | 4,979 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.6362 3.5971 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3152 2.0404 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3756 2.1103 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2016 0.6940 1.9216 C ... |
CHEMBL1254682::en3_A6:R;A11:S;A12:R | CHEMBL1254682 | 3 | 1 | 4,980 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.9995 -1.2852 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3503 -0.5594 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0983 0.1945 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0713 -0.1545 0.3849 N ... |
CHEMBL1254766::en3_A4:R;A9:S;A10:R | CHEMBL1254766 | 3 | 1 | 4,981 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -3.1908 -2.0779 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4307 -1.0881 0.7534 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9606 0.0278 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3790 0.2836 1.7767 C ... |
CHEMBL1254682::en2_A6:S;A11:R;A12:S | CHEMBL1254682 | 2 | 1 | 4,982 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.6524 0.0954 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9170 -0.7607 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0924 0.0967 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8132 -0.4357 -0.7654 N ... |
CHEMBL1232653::en0_A15:S;A17:S;A19:R;A23:S;A27:R;A32:S;A34:S;A45:R;A47:S | CHEMBL1232653 | 0 | 18 | 4,983 | [
"\n RDKit 3D\n\n 86 91 0 0 0 0 0 0 0 0999 V2000\n -9.7675 -2.3557 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4886 -1.7456 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6100 -0.3863 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4209 0.3533 -0.7169 C ... |
CHEMBL1237124::en2_A15:S;A25:S;A29:R;A30:R;A32:R | CHEMBL1237124 | 2 | 1 | 5,001 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 3.0688 -1.0219 -2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7205 -0.7971 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5023 -0.7402 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2457 -1.9429 0.2139 C ... |
CHEMBL1254682::en1_A6:S;A11:S;A12:S | CHEMBL1254682 | 1 | 1 | 5,002 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.8224 -1.0245 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7378 -1.4823 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1232 -0.4239 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7968 -0.2548 0.0615 N ... |
CHEMBL1254766::en0_A4:R;A9:S;A10:S | CHEMBL1254766 | 0 | 1 | 5,003 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -2.0201 3.2195 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9204 1.5781 -0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6375 1.2158 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3370 0.1886 -1.6415 C ... |
CHEMBL1254766::en2_A4:S;A9:R;A10:S | CHEMBL1254766 | 2 | 1 | 5,004 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.6964 3.3732 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6408 1.7838 0.7118 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6399 1.0723 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4041 0.0322 1.8218 C ... |
CHEMBL1255901::en1_A3:S;A8:S | CHEMBL1255901 | 1 | 1 | 5,005 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -1.9747 3.3492 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3781 2.2302 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8697 1.2262 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6543 0.5381 -1.3381 C ... |
CHEMBL1255901::en0_A3:R;A8:R | CHEMBL1255901 | 0 | 1 | 5,006 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -2.0991 2.7486 -2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1672 1.3141 -2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7674 0.8584 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0455 1.1720 0.3767 C ... |
CHEMBL1241951::en1_A20:R | CHEMBL1241951 | 1 | 4 | 5,007 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 6.5528 -0.5866 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6049 -1.0611 -0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8839 0.1972 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2104 1.4951 -0.4956 C ... |
CHEMBL1240967::en0_A30:R | CHEMBL1240967 | 0 | 13 | 5,011 | [
"\n RDKit 3D\n\n 83 86 0 0 0 0 0 0 0 0999 V2000\n -4.1243 1.2917 3.5431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8658 1.0247 2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8085 0.2101 3.1403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1146 2.6179 2.5818 C ... |
CHEMBL1255794::en0_A7:S;A8:R | CHEMBL1255794 | 0 | 3 | 5,024 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -5.2259 -5.5525 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8974 -4.9008 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9926 -3.8821 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7262 -2.9823 -0.8144 C ... |
CHEMBL1255794::en2_A7:S;A8:S | CHEMBL1255794 | 2 | 4 | 5,027 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -4.2101 -4.7636 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1709 -4.1325 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3148 -2.4213 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2920 -1.6353 0.9946 C ... |
CHEMBL1255794::en3_A7:R;A8:S | CHEMBL1255794 | 3 | 2 | 5,031 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -2.9789 -5.5324 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2171 -5.0844 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0449 -3.4115 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2774 -3.3243 -0.2603 C ... |
CHEMBL1255871::en2_A30:R;A40:S | CHEMBL1255871 | 2 | 13 | 5,033 | [
"\n RDKit 3D\n\n 96 97 0 0 0 0 0 0 0 0999 V2000\n -10.6413 1.9634 3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5222 1.7584 2.2535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5390 2.5983 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4032 3.3569 2.1847 C ... |
CHEMBL1256183::en0_A8:R;A37:R | CHEMBL1256183 | 0 | 7 | 5,046 | [
"\n RDKit 3D\n\n 69 75 0 0 0 0 0 0 0 0999 V2000\n -7.1140 0.2477 3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5569 -0.4687 2.3819 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6971 0.5008 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1352 1.7562 1.1994 C ... |
CHEMBL1255871::en1_A30:R;A40:S | CHEMBL1255871 | 1 | 6 | 5,053 | [
"\n RDKit 3D\n\n 96 97 0 0 0 0 0 0 0 0999 V2000\n -12.2539 1.1470 -2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.9715 0.5913 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8256 0.1694 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7447 -0.2516 -1.0837 C ... |
CHEMBL1255871::en0_A30:R;A40:S | CHEMBL1255871 | 0 | 6 | 5,059 | [
"\n RDKit 3D\n\n 96 97 0 0 0 0 0 0 0 0999 V2000\n -7.5953 -0.4188 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8794 -0.0639 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5273 -0.0082 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8894 -0.7515 0.6812 C ... |
CHEMBL1255794::en1_A7:R;A8:R | CHEMBL1255794 | 1 | 4 | 5,065 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -1.3462 -5.2356 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3727 -4.5614 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2513 -2.8852 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4058 -2.7562 0.3152 C ... |
CHEMBL1256183::en1_A8:S;A37:R | CHEMBL1256183 | 1 | 9 | 5,069 | [
"\n RDKit 3D\n\n 69 75 0 0 0 0 0 0 0 0999 V2000\n -4.9840 1.9922 -3.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0236 0.9809 -2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1314 1.2395 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1617 1.9482 -1.9784 C ... |
CHEMBL1256734::en1_A4:S;A5:R;A9:S;A23:R | CHEMBL1256734 | 1 | 3 | 5,078 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -4.6732 1.2222 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2148 0.2562 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4188 0.1741 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9480 1.5166 1.0473 S ... |
CHEMBL1256722::en2_A1:R;A17:R;A18:S;A21:R;A22:S | CHEMBL1256722 | 2 | 2 | 5,081 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.9695 2.9132 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9591 1.5029 -0.7364 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7862 0.4536 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6977 -0.1405 -1.2376 C ... |
CHEMBL1256815::en0_A6:S;A11:S | CHEMBL1256815 | 0 | 1 | 5,083 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 0.4556 -2.7627 0.9756 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6097 -1.8543 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7478 -0.2535 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3228 0.5280 0.7017 C ... |
CHEMBL1256722::en3_A1:S;A17:R;A18:S;A21:R;A22:S | CHEMBL1256722 | 3 | 2 | 5,084 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 5.9216 -1.2426 -2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9111 -0.3763 -2.7342 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9352 -0.5746 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0975 0.1747 -0.6597 C ... |
CHEMBL1256734::en0_A4:R;A5:R;A9:S;A23:R | CHEMBL1256734 | 0 | 2 | 5,086 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.7679 1.8924 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2828 0.7178 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8276 -0.3394 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9435 1.6951 -0.1410 S ... |
CHEMBL1256815::en1_A6:R;A11:S | CHEMBL1256815 | 1 | 1 | 5,088 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -0.6780 -0.2639 -2.6148 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7675 -0.3630 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9354 0.0011 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2821 0.2359 0.8222 C ... |
CHEMBL1255871::en3_A30:R;A40:R | CHEMBL1255871 | 3 | 9 | 5,089 | [
"\n RDKit 3D\n\n 96 97 0 0 0 0 0 0 0 0999 V2000\n -9.7200 -0.8970 1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7467 -0.6064 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7061 -0.3534 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4736 -0.7482 -1.0004 C ... |
CHEMBL1256183::en3_A8:S;A37:S | CHEMBL1256183 | 3 | 10 | 5,098 | [
"\n RDKit 3D\n\n 69 75 0 0 0 0 0 0 0 0999 V2000\n -8.1991 -0.9704 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1271 -0.7036 1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4858 -1.4159 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6671 -2.8066 0.3714 C ... |
CHEMBL1256183::en2_A8:R;A37:S | CHEMBL1256183 | 2 | 9 | 5,108 | [
"\n RDKit 3D\n\n 69 75 0 0 0 0 0 0 0 0999 V2000\n -6.2541 0.6946 3.4259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9224 0.1195 2.1984 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0001 0.1967 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2286 0.3776 1.7471 C ... |
CHEMBL1254990::en3_A1:S;A6:R;A9:R;A10:R;A11:R;A14:S;A16:R;A20:S;A22:R;A25:R | CHEMBL1254990 | 3 | 1 | 5,117 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 3.6306 -1.9481 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8246 -1.4760 -0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9638 -0.1818 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6877 -0.0060 0.6742 C ... |
CHEMBL1256722::en4_A1:R;A17:S;A18:R;A21:R;A22:S | CHEMBL1256722 | 4 | 1 | 5,118 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 6.9699 -1.4076 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6548 -0.2983 0.0556 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2904 -0.2009 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5213 0.5667 -0.0329 C ... |
CHEMBL1256734::en2_A4:R;A5:S;A9:S;A23:R | CHEMBL1256734 | 2 | 2 | 5,119 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 5.6478 1.0776 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3273 0.3116 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1754 -0.5219 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2153 1.8700 0.7660 S ... |
CHEMBL1256734::en4_A4:R;A5:R;A9:R;A23:R | CHEMBL1256734 | 4 | 3 | 5,121 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.7631 -0.6478 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5935 -0.1105 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1080 -0.2191 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0062 -0.4706 1.2941 S ... |
CHEMBL1256815::en2_A6:S;A11:R | CHEMBL1256815 | 2 | 1 | 5,124 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -0.0892 2.3684 -1.2224 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3637 1.1968 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8227 0.2267 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0615 -0.6241 0.6467 C ... |
CHEMBL1255871::en4_A30:R;A40:S | CHEMBL1255871 | 4 | 7 | 5,125 | [
"\n RDKit 3D\n\n 96 97 0 0 0 0 0 0 0 0999 V2000\n -8.9220 -1.3248 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0279 -0.7058 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2519 0.7975 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2210 1.5978 -0.5339 C ... |
CHEMBL1257051::en0_A15:R | CHEMBL1257051 | 0 | 1 | 5,132 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n 8.7615 0.3690 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5799 -0.1463 -0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4745 -0.4285 -1.8019 N 0 0 0 0 0 2 0 0 0 0 0 0\n 6.3066 -0.6445 -2.0051 N ... |
CHEMBL1257051::en1_A15:S | CHEMBL1257051 | 1 | 1 | 5,133 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n 8.8380 0.8030 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6769 -0.0314 -0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6086 -1.0121 -0.7825 N 0 0 0 0 0 2 0 0 0 0 0 0\n 6.4459 -1.3249 -0.8803 N ... |
CHEMBL1256717::en1_A10:S | CHEMBL1256717 | 1 | 12 | 5,134 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 0.7565 -5.0165 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6651 -3.8553 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7173 -3.4793 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5137 -2.3019 -2.5113 C ... |
CHEMBL1256919::en1_A13:R;A14:S | CHEMBL1256919 | 1 | 2 | 5,146 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -6.3760 -1.3411 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6453 -0.3518 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3252 -0.1987 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5331 -1.4064 0.1469 C ... |
CHEMBL1256919::en0_A13:S;A14:S | CHEMBL1256919 | 0 | 2 | 5,148 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n 5.9371 -0.9331 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2465 -0.8349 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9497 -0.3086 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4021 -0.2846 -1.7020 C ... |
CHEMBL1256722::en0_A1:R;A17:S;A18:S;A21:R;A22:S | CHEMBL1256722 | 0 | 1 | 5,150 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 7.4290 0.1024 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5622 -1.1087 -0.9542 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2055 -0.3631 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4786 -1.0772 -0.2207 C ... |
CHEMBL1256722::en1_A1:S;A17:S;A18:S;A21:R;A22:S | CHEMBL1256722 | 1 | 2 | 5,151 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 7.2869 -0.5832 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4907 0.3642 -0.2580 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.0991 0.1434 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4232 0.7312 0.5010 C ... |
CHEMBL1254990::en1_A1:S;A6:S;A9:R;A10:R;A11:R;A14:S;A16:R;A20:S;A22:R;A25:R | CHEMBL1254990 | 1 | 1 | 5,153 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.1225 -1.2070 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2489 -0.2918 0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4494 0.1830 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9635 0.4873 -1.7288 C ... |
CHEMBL1256919::en3_A13:R;A14:R | CHEMBL1256919 | 3 | 2 | 5,154 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -6.2639 1.0721 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4557 0.1701 -0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1329 0.7063 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3435 1.6217 -1.0920 C ... |
CHEMBL1256919::en2_A13:S;A14:R | CHEMBL1256919 | 2 | 2 | 5,156 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n 6.0360 -1.6915 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4925 -0.7601 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1717 -0.5401 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4281 -1.5881 0.4511 C ... |
CHEMBL1256717::en0_A10:R | CHEMBL1256717 | 0 | 9 | 5,158 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 1.5027 4.6753 -2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0122 3.7145 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5729 4.5974 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0206 3.9007 0.8303 C ... |
CHEMBL1256686::en1_A9:R;A11:R;A14:S;A17:S;A18:S;A27:R;A30:S | CHEMBL1256686 | 1 | 4 | 5,167 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 7.6102 3.5521 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8377 2.4648 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5807 2.4163 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0421 2.9934 -1.0987 C ... |
CHEMBL1254990::en4_A1:R;A6:S;A9:S;A10:R;A11:R;A14:S;A16:R;A20:S;A22:R;A25:R | CHEMBL1254990 | 4 | 1 | 5,171 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 4.3639 -1.1794 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8341 -0.0196 0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1511 0.1682 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2679 0.0289 2.6153 C ... |
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