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 |
|---|---|---|---|---|---|
CHEMBL1476022::en1_A4:S;A10:R;A11:S;A21:R;A22:R;A25:S | CHEMBL1476022 | 1 | 1 | 6,784 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.0058 -0.6988 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7713 0.0876 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7254 1.3414 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7043 -0.2139 0.1773 O ... |
CHEMBL1463345::en3_A1:S;A10:S;A11:S;A14:R;A16:R;A19:R | CHEMBL1463345 | 3 | 1 | 6,785 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -3.5280 -0.3807 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8093 -0.3002 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3640 -1.1173 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7436 -0.9044 -1.3253 C ... |
CHEMBL1487::en3_A32:R;A35:R | CHEMBL1487 | 3 | 4 | 6,786 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 1.2353 2.6959 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9507 2.0916 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0676 3.3674 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3804 0.9397 0.5918 C ... |
CHEMBL1476022::en3_A4:S;A10:S;A11:S;A21:R;A22:R;A25:S | CHEMBL1476022 | 3 | 1 | 6,790 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.5274 -0.8779 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5369 -1.1558 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5578 -1.7092 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7098 -0.0474 0.7743 O ... |
CHEMBL1471::en0_A1:S;A3:S;A15:R | CHEMBL1471 | 0 | 5 | 6,791 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -2.2141 -2.3166 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9214 -0.9996 -0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6391 -0.4827 -0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5057 -0.2837 -1.2400 C ... |
CHEMBL1463345::en4_A1:R;A10:R;A11:R;A14:R;A16:R;A19:R | CHEMBL1463345 | 4 | 1 | 6,796 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n 3.3365 1.3471 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4338 0.5991 0.2221 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0060 1.1638 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3943 0.4116 1.9567 C ... |
CHEMBL1487::en0_A32:S;A35:S | CHEMBL1487 | 0 | 2 | 6,797 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -0.4942 3.2673 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0977 1.8623 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3281 2.1815 2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2575 0.7728 0.3622 C ... |
CHEMBL1487::en1_A32:R;A35:S | CHEMBL1487 | 1 | 2 | 6,799 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 0.9357 0.7106 3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1501 1.3111 2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1838 3.0296 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5055 0.9956 1.2590 C ... |
CHEMBL1476022::en4_A4:R;A10:R;A11:R;A21:R;A22:R;A25:S | CHEMBL1476022 | 4 | 1 | 6,801 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.9142 -0.0321 2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3176 -0.3787 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6008 -0.9761 0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4352 0.7172 1.1016 O ... |
CHEMBL14830::en1_A10:S;A12:R;A15:S;A23:R;A25:S | CHEMBL14830 | 1 | 2 | 6,802 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.9850 -0.5424 -1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7295 -0.0930 -0.8111 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.5978 1.3560 -1.3187 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3710 1.9699 -1.2270 C ... |
CHEMBL14830::en0_A10:R;A12:R;A15:S;A23:R;A25:S | CHEMBL14830 | 0 | 2 | 6,804 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.6449 1.3717 0.5669 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7355 0.1643 0.3379 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.2325 -0.7758 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3435 -1.8122 -0.3967 C ... |
CHEMBL1472830::en3_A13:R;A17:R;A19:R;A22:S | CHEMBL1472830 | 3 | 11 | 6,806 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n 8.6378 -0.9791 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4536 0.5596 0.9150 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6027 1.0248 2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3065 1.5652 0.0105 O ... |
CHEMBL14830::en4_A10:R;A12:R;A15:R;A23:R;A25:S | CHEMBL14830 | 4 | 2 | 6,817 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.6775 -1.0278 1.9881 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4253 -0.6738 1.7229 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.6577 0.1548 2.6595 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4298 0.6721 2.3040 C ... |
CHEMBL14830::en2_A10:R;A12:S;A15:S;A23:R;A25:S | CHEMBL14830 | 2 | 3 | 6,819 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 5.2189 2.8945 -0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6519 1.5268 -0.5661 C 0 0 0 0 0 3 0 0 0 0 0 0\n 5.3626 0.6658 -0.9718 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8245 -0.5357 -1.0534 C ... |
CHEMBL1489::en0_A5:R;A7:R;A10:R;A12:S | CHEMBL1489 | 0 | 1 | 6,822 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.2691 -0.1116 -0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9289 -0.2184 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9226 0.0807 -1.1995 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6352 0.1226 -0.7436 C ... |
CHEMBL1489::en1_A5:S;A7:R;A10:R;A12:S | CHEMBL1489 | 1 | 1 | 6,823 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 5.0571 -0.3041 -0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8170 -0.3697 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1293 -1.3062 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9305 -1.2035 -0.5651 C ... |
CHEMBL1489::en2_A5:R;A7:S;A10:R;A12:S | CHEMBL1489 | 2 | 1 | 6,824 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.8315 0.6067 0.6712 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6706 0.2714 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7131 0.9694 1.1277 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5975 0.7858 0.6731 C ... |
CHEMBL1489::en3_A5:S;A7:S;A10:R;A12:S | CHEMBL1489 | 3 | 1 | 6,825 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5242 1.3130 -1.1247 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4700 0.5926 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3519 1.4264 -0.9931 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3420 0.8777 -0.5474 C ... |
CHEMBL1479::en0_A2:R;A6:R;A7:R;A18:R;A20:R;A23:S | CHEMBL1479 | 0 | 1 | 6,826 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -5.0936 -2.2992 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4779 -1.5798 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8449 -0.2433 -0.1329 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6798 0.0900 0.8759 O ... |
CHEMBL1479::en2_A2:R;A6:S;A7:R;A18:R;A20:R;A23:S | CHEMBL1479 | 2 | 1 | 6,827 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 3.4731 -2.5882 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4664 -1.6791 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4944 -0.1024 -0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.5393 0.6467 -0.6937 O ... |
CHEMBL1479::en3_A2:S;A6:S;A7:R;A18:R;A20:R;A23:S | CHEMBL1479 | 3 | 1 | 6,828 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 4.7895 2.3926 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9370 1.5237 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7626 1.0328 -0.8923 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0026 1.8678 -1.6299 O ... |
CHEMBL1489::en4_A5:R;A7:R;A10:S;A12:S | CHEMBL1489 | 4 | 1 | 6,829 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7696 0.2413 -1.2311 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6412 -0.0807 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6608 -0.1693 -1.4575 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5821 -0.3530 -0.9198 C ... |
CHEMBL1473::en1_A5:S;A11:R;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1473 | 1 | 1 | 6,830 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.7316 -0.3280 -1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5405 -0.0228 -2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3745 -0.2781 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8118 -1.2992 -1.9664 O ... |
CHEMBL14935::en1_A3:R;A5:S;A7:S;A17:S | CHEMBL14935 | 1 | 1 | 6,831 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.2363 2.3931 1.1341 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0779 2.0277 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0696 3.2559 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8296 0.8597 -0.6407 C ... |
CHEMBL14935::en0_A3:S;A5:S;A7:S;A17:S | CHEMBL14935 | 0 | 2 | 6,832 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.3765 -1.0929 2.9202 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8431 -0.3415 2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7969 1.1035 2.9737 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0934 -0.2236 1.0572 C ... |
CHEMBL1473::en0_A5:R;A11:R;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1473 | 0 | 1 | 6,834 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -0.9196 3.4532 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0719 2.8395 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8196 1.7691 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9374 1.6472 0.1227 O ... |
CHEMBL1496::en0_A24:R;A27:S | CHEMBL1496 | 0 | 2 | 6,835 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -0.1980 2.9526 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3690 1.8160 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0246 2.7710 -2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1222 0.8527 -0.5557 C ... |
CHEMBL1496::en1_A24:S;A27:S | CHEMBL1496 | 1 | 2 | 6,837 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -1.9643 -0.8936 -3.6973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1054 -1.3481 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0526 -2.6276 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5786 -0.4072 -1.1476 C ... |
CHEMBL1473::en2_A5:R;A11:S;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1473 | 2 | 1 | 6,839 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -6.0283 2.6035 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6377 2.0713 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9329 1.0898 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1674 0.5375 1.7849 O ... |
CHEMBL1496::en3_A24:S;A27:R | CHEMBL1496 | 3 | 2 | 6,840 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -0.9499 2.3833 -2.5952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6111 0.7376 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0747 0.0140 -3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2224 0.5589 -0.8227 C ... |
CHEMBL14935::en2_A3:S;A5:R;A7:S;A17:S | CHEMBL14935 | 2 | 2 | 6,842 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -5.8080 0.2102 -1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9542 0.4647 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1470 1.8347 0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5129 0.0272 0.1779 C ... |
CHEMBL14935::en3_A3:R;A5:R;A7:S;A17:S | CHEMBL14935 | 3 | 1 | 6,844 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -5.3495 -1.1098 -1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8035 -1.5332 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0657 -2.4237 0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6765 -0.4863 0.6040 C ... |
CHEMBL14935::en4_A3:S;A5:S;A7:R;A17:S | CHEMBL14935 | 4 | 1 | 6,845 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.9682 -2.0421 1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8279 -1.2119 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8606 -0.1928 0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4960 -0.5296 -0.0179 C ... |
CHEMBL148824::en0_A3:R;A4:R;A6:R;A20:R;A23:S | CHEMBL148824 | 0 | 1 | 6,846 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n 1.7531 -0.2648 -2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7237 -0.5669 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8486 0.4261 -1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8158 -1.4039 -0.6646 C ... |
CHEMBL148824::en1_A3:S;A4:R;A6:R;A20:R;A23:S | CHEMBL148824 | 1 | 1 | 6,847 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -3.8671 1.8328 2.5572 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4196 1.9580 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2289 3.4481 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9754 1.1737 0.4338 C ... |
CHEMBL1476022::en2_A4:R;A10:S;A11:S;A21:R;A22:R;A25:S | CHEMBL1476022 | 2 | 1 | 6,848 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.3936 2.2149 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7302 0.9281 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8143 0.5474 -1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7620 0.8468 -0.8412 O ... |
CHEMBL1473::en4_A5:R;A11:R;A14:S;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1473 | 4 | 1 | 6,849 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 2.9334 0.4869 -3.8983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5514 -0.8129 -2.8539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7951 -0.2200 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6758 0.5371 -1.0036 O ... |
CHEMBL14830::en3_A10:S;A12:S;A15:S;A23:R;A25:S | CHEMBL14830 | 3 | 3 | 6,850 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.4101 -1.3043 1.6318 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5794 -0.7025 0.9520 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.1090 0.6030 0.4268 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2965 1.3712 -0.3323 C ... |
CHEMBL148824::en3_A3:S;A4:S;A6:R;A20:R;A23:S | CHEMBL148824 | 3 | 1 | 6,853 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -3.0235 -0.4240 3.1420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6803 0.2218 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9446 1.5315 2.7188 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9999 0.3808 0.9703 C ... |
CHEMBL1496::en4_A24:R;A27:S | CHEMBL1496 | 4 | 4 | 6,854 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 1.0140 -0.3201 3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1198 -0.3083 2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5936 1.2363 2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9674 -0.1133 1.2196 C ... |
CHEMBL148824::en4_A3:R;A4:R;A6:S;A20:R;A23:S | CHEMBL148824 | 4 | 1 | 6,858 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -2.1099 -2.2607 -2.5806 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0548 -2.0868 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1552 -2.5848 -2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1795 -0.6048 -1.2633 C ... |
CHEMBL145347::en1_A2:R;A5:R;A7:R;A9:R;A24:R;A26:S;A29:S;A32:R;A36:S;A40:S | CHEMBL145347 | 1 | 7 | 6,859 | [
"\n RDKit 3D\n\n 96 98 0 0 0 0 0 0 0 0999 V2000\n 0.0619 -3.0791 -3.5537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0138 -2.1217 -2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3006 -2.4026 -1.0494 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5402 -1.6951 0.0412 C ... |
CHEMBL1508::en1_A6:S | CHEMBL1508 | 1 | 2 | 6,866 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 4.8226 0.0995 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9209 0.3577 1.1427 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5644 0.8970 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9519 -0.4248 1.0029 C ... |
CHEMBL1508::en0_A6:R | CHEMBL1508 | 0 | 2 | 6,868 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.7499 1.8826 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8562 0.2983 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8627 -0.2340 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6519 -0.1341 0.0918 C ... |
CHEMBL1487::en2_A32:S;A35:R | CHEMBL1487 | 2 | 3 | 6,870 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 0.9753 2.9323 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1624 2.7465 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0004 3.9834 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4381 1.5710 0.0051 C ... |
CHEMBL1496::en2_A24:R;A27:R | CHEMBL1496 | 2 | 2 | 6,873 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 0.1769 1.2064 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6309 1.6705 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2013 2.7933 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3488 0.8687 -0.6314 C ... |
CHEMBL145347::en3_A2:R;A5:S;A7:R;A9:R;A24:R;A26:S;A29:S;A32:R;A36:S;A40:S | CHEMBL145347 | 3 | 6 | 6,875 | [
"\n RDKit 3D\n\n 96 98 0 0 0 0 0 0 0 0999 V2000\n 0.9800 -2.0967 -1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8109 -2.3101 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2156 -1.1115 0.2591 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5065 0.0824 0.8895 C ... |
CHEMBL1497::en1_A7:S;A12:R;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1497 | 1 | 2 | 6,881 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.1598 1.6816 -2.9681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2247 1.9309 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0723 1.1873 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5753 -0.2325 -1.1891 C ... |
CHEMBL1510::en0_A5:R | CHEMBL1510 | 0 | 3 | 6,883 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.5075 0.6098 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4313 -0.3014 0.8912 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8168 -1.2741 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1409 -2.4402 0.6126 C ... |
CHEMBL145347::en0_A2:S;A5:R;A7:R;A9:R;A24:R;A26:S;A29:S;A32:R;A36:S;A40:S | CHEMBL145347 | 0 | 9 | 6,886 | [
"\n RDKit 3D\n\n 96 98 0 0 0 0 0 0 0 0999 V2000\n 0.5921 -0.8155 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0894 0.4506 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2191 1.6621 0.8981 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9764 1.0093 0.3483 C ... |
CHEMBL145347::en2_A2:S;A5:S;A7:R;A9:R;A24:R;A26:S;A29:S;A32:R;A36:S;A40:S | CHEMBL145347 | 2 | 6 | 6,895 | [
"\n RDKit 3D\n\n 96 98 0 0 0 0 0 0 0 0999 V2000\n -1.7668 -1.5446 3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4493 -2.5317 2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5365 -1.6006 1.2260 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9858 -1.5376 1.7125 C ... |
CHEMBL1479::en1_A2:S;A6:R;A7:R;A18:R;A20:R;A23:S | CHEMBL1479 | 1 | 1 | 6,901 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 5.4588 0.6468 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6320 -0.0350 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5898 -0.4665 -0.2159 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.5174 -1.7866 -0.7989 O ... |
CHEMBL1471::en3_A1:R;A3:R;A15:R | CHEMBL1471 | 3 | 8 | 6,902 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 2.3764 -2.2197 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6354 -1.2580 -1.7108 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3121 -1.4766 -1.5866 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5390 -0.4918 -1.6583 C ... |
CHEMBL142703::en0_A2:S;A11:R;A13:R;A15:S;A17:R | CHEMBL142703 | 0 | 3 | 6,910 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 4.3262 -3.3062 0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4765 -2.4231 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5621 -0.8233 -0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.3873 0.0050 0.7479 C ... |
CHEMBL1510::en1_A5:S | CHEMBL1510 | 1 | 6 | 6,913 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.1300 1.0860 -1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2998 -0.0930 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6812 -0.0197 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9109 0.9143 1.0050 C ... |
CHEMBL1479::en4_A2:R;A6:R;A7:S;A18:R;A20:R;A23:S | CHEMBL1479 | 4 | 1 | 6,919 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 4.0206 -1.0161 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7150 -0.8891 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4100 -0.2775 0.5955 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4773 -0.8147 -0.3044 O ... |
CHEMBL148824::en2_A3:R;A4:S;A6:R;A20:R;A23:S | CHEMBL148824 | 2 | 1 | 6,920 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -3.4846 1.4256 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3341 0.0440 2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7588 -0.3146 3.1887 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6339 -0.8082 1.1245 C ... |
CHEMBL1516469::en1_A5:R | CHEMBL1516469 | 1 | 4 | 6,921 | [
"\n RDKit 3D\n\n 35 33 0 0 0 0 0 0 0 0999 V2000\n 4.6811 -0.5936 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7794 -0.6098 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3583 -0.6054 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1576 -1.1765 1.1942 O ... |
CHEMBL1514::en0_A2:S;A9:S | CHEMBL1514 | 0 | 1 | 6,925 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -1.5814 -0.7161 -2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7047 -1.7719 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6511 -1.0611 -0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9317 -0.9634 0.0141 O ... |
CHEMBL1514::en1_A2:R;A9:S | CHEMBL1514 | 1 | 1 | 6,926 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.5084 2.6195 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2187 1.0185 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7664 1.0398 -0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6304 1.6895 0.8372 O ... |
CHEMBL1514::en2_A2:S;A9:R | CHEMBL1514 | 2 | 1 | 6,927 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.5607 2.7177 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2071 1.7902 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4612 1.0278 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7042 1.7936 1.0538 O ... |
CHEMBL1471::en1_A1:R;A3:S;A15:R | CHEMBL1471 | 1 | 6 | 6,928 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -1.7709 0.6110 3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1889 0.6976 1.8808 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0245 0.0869 1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8361 0.4316 0.5618 C ... |
CHEMBL1499::en0_A1:R;A10:S;A11:S;A15:R;A17:R;A20:R | CHEMBL1499 | 0 | 1 | 6,934 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.6655 -0.3103 2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5296 -0.1523 0.8139 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4166 1.2861 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8134 0.9543 0.6768 C ... |
CHEMBL1506::en0_A19:S;A26:R | CHEMBL1506 | 0 | 14 | 6,935 | [
"\n RDKit 3D\n\n 79 79 0 0 0 0 0 0 0 0999 V2000\n 9.4362 -0.2625 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2533 -1.7405 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8222 -1.7281 2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9586 -2.1626 1.4388 C ... |
CHEMBL1499::en1_A1:S;A10:S;A11:S;A15:R;A17:R;A20:R | CHEMBL1499 | 1 | 1 | 6,949 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.1963 -1.4266 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5552 -0.8539 0.5055 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6941 -1.4843 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0666 -1.7138 -1.1688 C ... |
CHEMBL1499::en3_A1:S;A10:R;A11:S;A15:R;A17:R;A20:R | CHEMBL1499 | 3 | 1 | 6,950 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.8101 0.7462 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1212 0.0605 0.7359 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8257 1.4533 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1806 2.1506 -0.6542 C ... |
CHEMBL1516410::en1_A5:S | CHEMBL1516410 | 1 | 7 | 6,951 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -2.8967 2.0779 3.8366 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1554 0.4603 4.2675 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9727 0.3375 5.0389 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1091 -0.6587 3.4634 S ... |
CHEMBL1499::en4_A1:R;A10:S;A11:R;A15:R;A17:R;A20:R | CHEMBL1499 | 4 | 1 | 6,958 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.9199 -0.2725 -2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2141 -0.4152 -1.0898 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4191 -1.5365 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8217 -1.8802 -0.1956 C ... |
CHEMBL1499::en2_A1:R;A10:R;A11:S;A15:R;A17:R;A20:R | CHEMBL1499 | 2 | 1 | 6,959 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -1.5490 -1.8723 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2348 -0.7409 0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2559 -0.6010 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3986 0.2348 1.4231 C ... |
CHEMBL1473::en3_A5:S;A11:S;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1473 | 3 | 1 | 6,960 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.9373 -1.5956 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4376 -0.6119 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4211 0.3051 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6839 1.2764 -0.1705 O ... |
CHEMBL1514::en3_A2:R;A9:R | CHEMBL1514 | 3 | 1 | 6,961 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -3.9309 -0.3641 -1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6449 0.2396 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6466 -0.4227 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7956 -1.2544 -1.3472 O ... |
CHEMBL152::en0_A6:R | CHEMBL152 | 0 | 3 | 6,962 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 4.6509 -0.0802 -1.9414 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5269 -0.4155 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4236 -0.7911 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2484 -0.9184 0.5118 C ... |
CHEMBL1471::en2_A1:S;A3:R;A15:R | CHEMBL1471 | 2 | 7 | 6,965 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 2.2555 -2.9397 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0315 -1.9870 -0.0808 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6977 -1.3806 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0272 -1.4532 0.8758 C ... |
CHEMBL152::en1_A6:S | CHEMBL152 | 1 | 4 | 6,972 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 2.5883 0.3884 3.4825 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1820 0.0280 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3535 -0.9932 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9810 -1.0767 0.3742 C ... |
CHEMBL1511::en1_A7:S;A10:R;A11:R;A21:R;A24:S | CHEMBL1511 | 1 | 1 | 6,976 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.7647 1.1923 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3759 1.8897 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9547 1.8461 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8055 0.4005 -0.0536 C ... |
CHEMBL1511::en0_A7:R;A10:R;A11:R;A21:R;A24:S | CHEMBL1511 | 0 | 2 | 6,977 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -4.6726 2.4398 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4549 1.0394 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0868 0.6063 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0025 -0.0026 -1.1543 C ... |
CHEMBL1511::en2_A7:R;A10:S;A11:R;A21:R;A24:S | CHEMBL1511 | 2 | 2 | 6,979 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 4.5969 -1.4613 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1217 -2.4260 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2148 -1.3360 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9318 -0.8434 1.8971 C ... |
CHEMBL1511::en3_A7:S;A10:S;A11:R;A21:R;A24:S | CHEMBL1511 | 3 | 2 | 6,981 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.4095 2.2374 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0711 0.7683 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7815 -0.1702 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6809 0.0723 1.5793 C ... |
CHEMBL1522::en0_A8:R | CHEMBL1522 | 0 | 3 | 6,983 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.4292 -2.3245 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7398 -1.3577 1.4508 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7543 -0.0795 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6269 -0.1619 -0.5179 C ... |
CHEMBL1506::en3_A19:R;A26:S | CHEMBL1506 | 3 | 11 | 6,986 | [
"\n RDKit 3D\n\n 79 79 0 0 0 0 0 0 0 0999 V2000\n 10.0588 -1.7911 3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1598 -1.8719 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7911 -1.6206 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0320 -0.4656 1.5274 C ... |
CHEMBL1516410::en0_A5:R | CHEMBL1516410 | 0 | 8 | 6,997 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -3.1964 2.7999 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8362 2.1701 2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1645 3.0568 3.3579 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1363 0.6955 2.2648 S ... |
CHEMBL145347::en4_A2:S;A5:R;A7:S;A9:R;A24:R;A26:S;A29:S;A32:R;A36:S;A40:S | CHEMBL145347 | 4 | 6 | 7,005 | [
"\n RDKit 3D\n\n 96 98 0 0 0 0 0 0 0 0999 V2000\n -1.0486 -1.5521 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1301 -0.5612 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0441 -0.1348 0.6368 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6913 -1.3881 1.3501 C ... |
CHEMBL1497::en3_A7:S;A12:S;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1497 | 3 | 1 | 7,011 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.5585 0.0431 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2691 -0.6729 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5639 0.5734 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3067 0.9787 -0.7986 C ... |
CHEMBL1497::en2_A7:R;A12:S;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1497 | 2 | 1 | 7,012 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.5875 0.0773 2.7857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7652 0.3000 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5122 1.1679 2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6775 1.5899 1.1179 C ... |
CHEMBL1506::en1_A19:R;A26:R | CHEMBL1506 | 1 | 14 | 7,013 | [
"\n RDKit 3D\n\n 79 79 0 0 0 0 0 0 0 0999 V2000\n 10.5424 1.2793 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2931 0.5001 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4266 -0.7800 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1691 -1.4639 -0.2060 C ... |
CHEMBL1519::en4_A5:S;A15:R;A20:R;A25:S;A30:S | CHEMBL1519 | 4 | 5 | 7,027 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 2.2187 4.5773 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9738 3.2338 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7999 2.2235 0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9237 1.3655 0.2898 C ... |
CHEMBL1522::en1_A8:S | CHEMBL1522 | 1 | 3 | 7,032 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 2.2530 2.3198 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3716 1.1610 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0222 0.7414 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5831 -0.7174 -0.7620 C ... |
CHEMBL15245::en1_A4:S;A5:R;A7:R;A21:R;A24:S | CHEMBL15245 | 1 | 1 | 7,035 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -6.0388 -1.1603 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8341 -0.5306 1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2823 -0.4018 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4852 -1.2604 -0.4965 O ... |
CHEMBL1497::en4_A7:R;A12:R;A15:S;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1497 | 4 | 2 | 7,036 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.9049 3.7043 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6651 3.4229 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4776 2.3036 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4618 1.0890 1.8431 C ... |
CHEMBL1509::en0_A1:R;A8:R;A10:R;A11:S;A12:S;A13:S;A15:S;A16:R;A22:R;A26:R | CHEMBL1509 | 0 | 1 | 7,038 | [
"\n RDKit 3D\n\n 57 63 0 0 0 0 0 0 0 0999 V2000\n 2.9280 1.6716 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5020 0.0329 0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0346 -0.3192 1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6380 -0.3451 1.8537 C ... |
CHEMBL1504::en0_A4:R;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1504 | 0 | 1 | 7,039 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.2204 -3.2395 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3772 -1.9355 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8301 -1.3841 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4499 -1.0737 -1.5681 O ... |
CHEMBL1504::en1_A4:S;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1504 | 1 | 1 | 7,040 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 1.8967 -3.1657 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5398 -2.2508 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9421 -2.4294 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8016 -1.8085 1.4058 O ... |
CHEMBL1506::en2_A19:S;A26:S | CHEMBL1506 | 2 | 14 | 7,041 | [
"\n RDKit 3D\n\n 79 79 0 0 0 0 0 0 0 0999 V2000\n 9.7510 3.0703 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2912 1.8005 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2160 1.2011 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8984 -0.0867 -0.8235 C ... |
CHEMBL1504::en3_A4:S;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1504 | 3 | 1 | 7,055 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 5.1518 0.5225 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7431 0.4122 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5201 1.6349 -2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3960 -0.7163 -1.5042 O ... |
CHEMBL1517::en0_A3:S;A12:R;A26:R;A29:S;A30:S;A32:S | CHEMBL1517 | 0 | 1 | 7,056 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.6949 -2.3374 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2046 -2.2180 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3648 -2.9937 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7986 -0.6572 0.3228 C ... |
CHEMBL1511::en4_A7:R;A10:R;A11:S;A21:R;A24:S | CHEMBL1511 | 4 | 2 | 7,057 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 7.8191 0.0793 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5198 0.1635 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8562 -0.9033 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5226 -0.6817 1.1313 C ... |
CHEMBL1504::en4_A4:R;A6:R;A7:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1504 | 4 | 1 | 7,059 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -4.8034 -1.7955 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3822 -1.9604 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2080 -2.9836 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1640 -1.6951 -1.1678 O ... |
CHEMBL1255891::en1_A4:R;A8:S;A9:R;A10:S;A15:R | CHEMBL1255891 | 1 | 11 | 7,060 | [
"\n RDKit 3D\n\n110113 0 0 0 0 0 0 0 0999 V2000\n 5.2497 -0.9574 -3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0624 -0.3325 -3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3519 1.3267 -2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0647 1.4708 -1.3041 C ... |
CHEMBL1517::en1_A3:R;A12:R;A26:R;A29:S;A30:S;A32:S | CHEMBL1517 | 1 | 1 | 7,071 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.3828 -3.4336 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6862 -2.2417 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3591 -1.7685 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4780 -1.1636 -0.5560 C ... |
CHEMBL15245::en0_A4:R;A5:R;A7:R;A21:R;A24:S | CHEMBL15245 | 0 | 1 | 7,072 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -4.4811 1.9575 2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2373 0.9648 1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1962 0.3074 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3239 0.2324 2.7750 O ... |
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