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 |
|---|---|---|---|---|---|
CHEMBL2103805::en1_A4:R;A6:S;A10:R;A27:S;A32:S | CHEMBL2103805 | 1 | 1 | 13,465 | [
"\n RDKit 3D\n\n 72 78 0 0 0 0 0 0 0 0999 V2000\n 3.1348 0.3576 -3.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1856 0.2105 -1.7792 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3231 0.3582 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5246 0.1769 -1.5282 O ... |
CHEMBL2103827::en0_A1:S;A5:R | CHEMBL2103827 | 0 | 2 | 13,466 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -2.9106 -1.2643 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3955 -0.1087 0.4036 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1646 0.8765 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6672 0.5886 -1.9339 O ... |
CHEMBL2103824::en1_A9:S | CHEMBL2103824 | 1 | 3 | 13,468 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 7.3565 -0.3853 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1146 -0.9226 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0238 -1.2195 -0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1583 -0.4321 1.1188 N ... |
CHEMBL2103827::en3_A1:R;A5:S | CHEMBL2103827 | 3 | 3 | 13,471 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -1.8785 1.1209 1.1655 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9878 -0.4196 0.7813 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4072 -0.4796 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8456 -1.5950 0.5556 O ... |
CHEMBL2103827::en1_A1:R;A5:R | CHEMBL2103827 | 1 | 2 | 13,474 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -2.0050 1.6491 -0.8303 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0069 0.2961 0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4060 -0.0451 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1356 0.0743 -0.6791 O ... |
CHEMBL2103799::en1_A2:R;A8:S;A12:S;A13:S;A17:R | CHEMBL2103799 | 1 | 4 | 13,476 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -8.7385 -0.2845 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2514 -0.8589 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1065 -0.0698 1.2623 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.0544 -0.7099 2.6605 C ... |
CHEMBL2103799::en0_A2:S;A8:S;A12:S;A13:S;A17:R | CHEMBL2103799 | 0 | 4 | 13,480 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -6.8275 -1.5078 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7994 -0.1924 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4190 0.5413 0.3320 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.8186 -0.4281 -0.7807 C ... |
CHEMBL2103831::en0_A8:S | CHEMBL2103831 | 0 | 5 | 13,484 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -7.9068 1.3789 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9037 0.9370 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6364 0.6724 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1227 0.3336 -1.0530 C ... |
CHEMBL2103831::en1_A8:R | CHEMBL2103831 | 1 | 3 | 13,489 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -7.9030 -1.4118 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6717 -1.9692 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5744 -0.9058 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4465 0.2908 -0.9606 C ... |
CHEMBL2103829::en0_A4:R;A9:S | CHEMBL2103829 | 0 | 2 | 13,492 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -1.9471 2.0262 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9579 1.0945 0.8068 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2878 1.1747 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1405 -0.0086 0.8765 C ... |
CHEMBL2103799::en3_A2:R;A8:R;A12:S;A13:S;A17:R | CHEMBL2103799 | 3 | 3 | 13,494 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -7.8532 1.6481 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6162 0.4583 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9859 0.6370 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.8639 -0.0455 1.0478 C ... |
CHEMBL2103829::en1_A4:S;A9:S | CHEMBL2103829 | 1 | 2 | 13,497 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 2.4568 -2.0048 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7943 -1.0465 0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9861 -1.0494 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7390 -0.4753 -0.7135 C ... |
CHEMBL2103836::en0_A3:S;A6:S | CHEMBL2103836 | 0 | 2 | 13,499 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n 3.7369 1.7447 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7804 0.6124 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6792 0.5516 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6433 -0.3663 0.0942 C ... |
CHEMBL2103829::en2_A4:R;A9:R | CHEMBL2103829 | 2 | 2 | 13,501 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -3.6782 -1.6176 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6898 -0.7938 0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4371 -0.7563 2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3392 -0.5490 -0.0755 C ... |
CHEMBL2103829::en3_A4:S;A9:R | CHEMBL2103829 | 3 | 2 | 13,503 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 2.7769 -1.7104 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4347 -0.9401 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9774 -1.0617 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0865 -0.6448 -0.1835 C ... |
CHEMBL2103836::en1_A3:R;A6:S | CHEMBL2103836 | 1 | 2 | 13,505 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n 2.9996 2.1203 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7133 1.3366 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8593 0.1467 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6258 -0.4501 -0.4425 C ... |
CHEMBL2103836::en2_A3:S;A6:R | CHEMBL2103836 | 2 | 2 | 13,507 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n 4.2931 -0.7793 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1823 -0.0457 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9657 -0.4198 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7656 0.3296 0.0296 C ... |
CHEMBL2103836::en3_A3:R;A6:R | CHEMBL2103836 | 3 | 2 | 13,509 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n -3.8672 1.5091 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6153 0.3305 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7684 0.5608 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5054 -0.4616 0.8883 C ... |
CHEMBL2074725::en2_A4:S;A6:R;A8:R;A9:S;A12:R;A14:R;A15:R;A18:R;A20:R;A23:R;A25:R;A28:S;A29:R;A31:R;A33:R;A35:S;A44:R;A48:S;A51:S;A54:R;A56:S | CHEMBL2074725 | 2 | 6 | 13,511 | [
"\n RDKit 3D\n\n124131 0 0 0 0 0 0 0 0999 V2000\n 14.1093 0.7604 -3.0175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3338 0.9932 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6619 2.0317 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2777 0.5150 -1.7796 O ... |
CHEMBL2103799::en4_A2:S;A8:S;A12:R;A13:S;A17:R | CHEMBL2103799 | 4 | 6 | 13,517 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -6.5886 -1.2161 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1793 -1.6320 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9724 -0.6108 0.9432 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.8938 -1.0681 2.0126 C ... |
CHEMBL2103805::en0_A4:R;A6:R;A10:R;A27:S;A32:S | CHEMBL2103805 | 0 | 1 | 13,523 | [
"\n RDKit 3D\n\n 72 78 0 0 0 0 0 0 0 0999 V2000\n -3.1769 2.6728 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0449 1.0607 -0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1751 0.5957 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1857 1.1024 0.0802 O ... |
CHEMBL2103840::en1_A23:S | CHEMBL2103840 | 1 | 2 | 13,524 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -1.1689 4.9166 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1516 3.9025 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7609 3.2389 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2351 3.1941 -1.6650 C ... |
CHEMBL2103805::en2_A4:R;A6:R;A10:S;A27:S;A32:S | CHEMBL2103805 | 2 | 1 | 13,526 | [
"\n RDKit 3D\n\n 72 78 0 0 0 0 0 0 0 0999 V2000\n -2.1572 3.0933 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5906 1.5535 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8519 1.5971 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4728 2.4629 0.7829 O ... |
CHEMBL2103842::en0_A1:R | CHEMBL2103842 | 0 | 3 | 13,527 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -8.6274 0.3329 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8587 -0.9975 1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.3121 -1.9149 2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8241 -1.9860 2.1146 O ... |
CHEMBL2103840::en0_A23:R | CHEMBL2103840 | 0 | 3 | 13,530 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 1.6633 3.9157 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3658 3.7751 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1350 3.2824 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0573 3.7836 0.2057 C ... |
CHEMBL2103842::en1_A1:S | CHEMBL2103842 | 1 | 4 | 13,533 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -8.3581 1.6921 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3498 1.6016 -1.7615 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.7889 3.2613 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2941 3.1124 -1.8756 O ... |
CHEMBL2103799::en2_A2:S;A8:R;A12:S;A13:S;A17:R | CHEMBL2103799 | 2 | 4 | 13,537 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -7.1121 1.6097 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0156 0.2741 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2275 -0.7484 -0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3906 -1.9732 0.3010 C ... |
CHEMBL2103848::en0_A6:S | CHEMBL2103848 | 0 | 2 | 13,541 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 3.0741 0.6256 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2211 0.0946 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6817 0.4157 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9200 0.0717 2.5569 C ... |
CHEMBL2103847::en2_A4:S;A8:R;A23:S | CHEMBL2103847 | 2 | 2 | 13,543 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n -5.6376 -0.1513 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4897 -1.4291 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1313 -2.4881 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6059 -1.5856 -0.6842 C ... |
CHEMBL2103848::en1_A6:R | CHEMBL2103848 | 1 | 2 | 13,545 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 3.6720 0.3645 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4085 -0.4779 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2785 -1.5617 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1430 -2.2428 0.7237 C ... |
CHEMBL2103852::en0_A5:S | CHEMBL2103852 | 0 | 1 | 13,547 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -4.9056 0.9305 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4335 -0.4072 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1510 -0.2841 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1080 0.6776 -0.3166 C ... |
CHEMBL2103852::en1_A5:R | CHEMBL2103852 | 1 | 1 | 13,548 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 1.9715 -1.6354 2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8950 -0.9271 1.5036 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5092 -0.2759 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3901 -0.6726 -0.3344 C ... |
CHEMBL2103847::en0_A4:S;A8:S;A23:S | CHEMBL2103847 | 0 | 2 | 13,549 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n -4.2271 2.3317 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9126 0.6503 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2227 0.1388 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0017 0.6591 0.4621 C ... |
CHEMBL2017179::en2_A8:R;A36:R;A39:R | CHEMBL2017179 | 2 | 9 | 13,551 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -2.9823 -3.7697 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6407 -3.4509 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3960 -3.3055 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8532 -2.8571 -1.6616 C ... |
CHEMBL2017179::en1_A8:S;A36:S;A39:R | CHEMBL2017179 | 1 | 9 | 13,560 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n 1.2694 3.4465 3.7477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3967 1.9111 3.1766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5926 1.3591 3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7574 0.0837 2.6238 C ... |
CHEMBL2103847::en3_A4:R;A8:R;A23:S | CHEMBL2103847 | 3 | 3 | 13,569 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n -2.1429 4.1754 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8213 2.6561 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1289 3.0102 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8446 1.7262 -0.5013 C ... |
CHEMBL2103847::en1_A4:R;A8:S;A23:S | CHEMBL2103847 | 1 | 3 | 13,572 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n 3.5475 -2.6173 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5236 -2.0645 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9925 -1.8143 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1469 -0.4506 -0.3484 C ... |
CHEMBL2103847::en4_A4:S;A8:S;A23:R | CHEMBL2103847 | 4 | 3 | 13,575 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n 3.8934 -2.3153 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3218 -1.2029 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1009 -0.3997 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3883 -0.0730 0.8944 C ... |
CHEMBL2103846::en1_A3:R;A7:R;A8:R;A19:R;A30:S | CHEMBL2103846 | 1 | 1 | 13,578 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -4.5993 -4.3782 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3298 -3.1330 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0640 -2.3555 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0254 -2.2239 -0.7706 C ... |
CHEMBL2103846::en3_A3:R;A7:S;A8:R;A19:R;A30:S | CHEMBL2103846 | 3 | 1 | 13,579 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -2.5445 -4.6950 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2381 -4.0901 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6697 -4.3779 1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3146 -2.4231 -0.2185 C ... |
CHEMBL2103846::en0_A3:S;A7:R;A8:S;A19:S;A30:S | CHEMBL2103846 | 0 | 1 | 13,580 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -3.1769 -4.8157 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3901 -3.9734 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3235 -3.9890 -0.7637 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9610 -2.4311 -0.2846 C ... |
CHEMBL2079552::en3_A2:S;A4:S;A6:R;A7:S;A10:S;A12:S;A17:S;A19:S;A21:R;A24:S;A26:R;A35:S;A39:S;A41:S;A48:S;A50:S;A53:S;A57:S;A59:R | CHEMBL2079552 | 3 | 3 | 13,581 | [
"\n RDKit 3D\n\n131137 0 0 0 0 0 0 0 0999 V2000\n 9.6068 2.1291 -4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7639 1.5027 -2.7488 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3508 2.6652 -1.7992 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.9117 2.7624 -1.7526 C ... |
CHEMBL2103757::en0_A8:R;A12:S;A14:S;A16:R;A25:S;A29:R;A35:R;A50:R;A62:S;A63:S | CHEMBL2103757 | 0 | 2 | 13,584 | [
"\n RDKit 3D\n\n139147 0 0 0 0 0 0 0 0999 V2000\n 6.3428 4.1577 -2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2369 3.5014 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4845 2.3125 -0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3179 1.6640 0.3938 P ... |
CHEMBL2103857::en0_A10:S;A18:S | CHEMBL2103857 | 0 | 2 | 13,586 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 3.6333 0.6067 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6453 0.3683 -1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5963 -0.4558 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5317 -1.5919 -0.2276 C ... |
CHEMBL2103846::en4_A3:S;A7:R;A8:R;A19:S;A30:S | CHEMBL2103846 | 4 | 1 | 13,588 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -3.0264 -4.5537 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8606 -3.3321 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3375 -2.8333 -1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3752 -2.0985 0.4340 C ... |
CHEMBL2103857::en1_A10:R;A18:S | CHEMBL2103857 | 1 | 2 | 13,589 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 3.4309 1.3557 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5938 0.8773 -0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7168 -0.0980 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8369 -1.0506 -0.4286 C ... |
CHEMBL2103855::en1_A12:R;A22:S | CHEMBL2103855 | 1 | 5 | 13,591 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.5145 -2.7178 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8671 -1.7581 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1481 -1.0462 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9234 -0.0068 -0.0902 C ... |
CHEMBL2103748::en3_A16:S;A18:R;A20:R;A25:R;A26:S;A28:R;A34:R;A35:R;A41:R;A42:R;A44:S;A56:R;A58:R;A64:S;A65:R | CHEMBL2103748 | 3 | 2 | 13,596 | [
"\n RDKit 3D\n\n144148 0 0 0 0 0 0 0 0999 V2000\n 15.2967 2.6583 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9743 2.6249 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6574 1.8220 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6610 0.3519 -0.1655 C ... |
CHEMBL2103857::en2_A10:S;A18:R | CHEMBL2103857 | 2 | 3 | 13,598 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 3.5741 1.2478 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7560 1.0408 -1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9724 0.3423 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1793 -0.5097 -0.0287 C ... |
CHEMBL2103846::en2_A3:S;A7:S;A8:S;A19:S;A30:S | CHEMBL2103846 | 2 | 1 | 13,601 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -2.4670 -3.8695 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0293 -2.8237 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4157 -1.7261 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0461 -2.5623 0.4545 C ... |
CHEMBL2103855::en2_A12:S;A22:R | CHEMBL2103855 | 2 | 4 | 13,602 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.3347 -1.5619 2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7765 -0.9433 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0862 -0.5851 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9477 0.2448 -0.0180 C ... |
CHEMBL2103757::en1_A8:R;A12:S;A14:S;A16:R;A25:S;A29:S;A35:R;A50:S;A62:S;A63:R | CHEMBL2103757 | 1 | 5 | 13,606 | [
"\n RDKit 3D\n\n139147 0 0 0 0 0 0 0 0999 V2000\n 6.4187 2.1208 3.3019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6021 2.3689 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4824 1.7183 1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9934 0.6785 0.0943 P ... |
CHEMBL2103855::en3_A12:R;A22:R | CHEMBL2103855 | 3 | 5 | 13,611 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.3579 -4.1419 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9837 -3.0375 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7693 -2.4241 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9253 -1.1815 0.8864 C ... |
CHEMBL2103859::en0_A5:S;A16:R | CHEMBL2103859 | 0 | 7 | 13,616 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 7.3223 1.6095 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8108 0.4781 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5069 0.1088 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0070 -0.9684 -0.2676 C ... |
CHEMBL2103757::en2_A8:R;A12:S;A14:R;A16:R;A25:S;A29:S;A35:S;A50:S;A62:R;A63:S | CHEMBL2103757 | 2 | 5 | 13,623 | [
"\n RDKit 3D\n\n139147 0 0 0 0 0 0 0 0999 V2000\n 7.3672 -1.0586 -3.4458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1815 -1.5127 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8238 -1.5720 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4522 -2.7210 -0.6359 P ... |
CHEMBL2096637::en0_A8:S;A13:S;A24:S;A25:S;A32:R;A33:S;A35:R;A39:S;A40:R;A41:R;A42:S | CHEMBL2096637 | 0 | 6 | 13,628 | [
"\n RDKit 3D\n\n107113 0 0 0 0 0 0 0 0999 V2000\n 9.2279 0.0502 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2783 0.5436 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2380 0.1712 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2789 0.8181 -0.0885 C ... |
CHEMBL2103855::en0_A12:S;A22:S | CHEMBL2103855 | 0 | 5 | 13,634 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -0.9956 -2.5855 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7999 -2.0613 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8193 -1.9590 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7017 -1.1122 1.6034 C ... |
CHEMBL2103859::en1_A5:R;A16:R | CHEMBL2103859 | 1 | 5 | 13,639 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -7.7844 -3.2086 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9497 -2.1697 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4067 -2.1356 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6949 -0.9126 -1.5867 C ... |
CHEMBL2103748::en2_A16:S;A18:R;A20:R;A25:S;A26:S;A28:R;A34:R;A35:R;A41:S;A42:S;A44:R;A56:S;A58:R;A64:S;A65:S | CHEMBL2103748 | 2 | 5 | 13,644 | [
"\n RDKit 3D\n\n144148 0 0 0 0 0 0 0 0999 V2000\n 14.5814 -0.7475 -3.2088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9901 -1.2910 -1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2472 -2.2905 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8196 -2.1321 -1.0131 C ... |
CHEMBL2103748::en1_A16:S;A18:R;A20:R;A25:R;A26:S;A28:S;A34:R;A35:R;A41:S;A42:R;A44:R;A56:S;A58:S;A64:R;A65:R | CHEMBL2103748 | 1 | 3 | 13,649 | [
"\n RDKit 3D\n\n144148 0 0 0 0 0 0 0 0999 V2000\n 15.6524 0.5833 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2531 -0.2578 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5666 -1.3635 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2439 -2.1393 0.2766 C ... |
CHEMBL2103859::en2_A5:S;A16:S | CHEMBL2103859 | 2 | 4 | 13,652 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 8.5433 -0.2615 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2976 -0.3125 2.9456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1498 -0.1243 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8977 0.0261 2.6814 C ... |
CHEMBL2103857::en3_A10:R;A18:R | CHEMBL2103857 | 3 | 2 | 13,656 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 3.6928 -0.4616 -2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8417 -0.6402 -1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0483 0.4927 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1209 1.4225 -0.3661 C ... |
CHEMBL2103748::en0_A16:S;A18:R;A20:S;A25:S;A26:R;A28:S;A34:R;A35:S;A41:R;A42:S;A44:R;A56:R;A58:R;A64:S;A65:R | CHEMBL2103748 | 0 | 3 | 13,658 | [
"\n RDKit 3D\n\n144148 0 0 0 0 0 0 0 0999 V2000\n 13.8479 0.5457 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6449 -0.0601 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4116 0.8329 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2321 0.5373 -1.2209 C ... |
CHEMBL2103757::en3_A8:R;A12:S;A14:R;A16:S;A25:S;A29:S;A35:R;A50:S;A62:S;A63:R | CHEMBL2103757 | 3 | 3 | 13,661 | [
"\n RDKit 3D\n\n139147 0 0 0 0 0 0 0 0999 V2000\n 11.3071 0.0858 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2651 -0.4639 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2786 0.7498 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8699 0.3242 -0.1183 P ... |
CHEMBL2103748::en4_A16:R;A18:R;A20:S;A25:R;A26:R;A28:S;A34:R;A35:S;A41:R;A42:R;A44:R;A56:S;A58:R;A64:S;A65:S | CHEMBL2103748 | 4 | 4 | 13,664 | [
"\n RDKit 3D\n\n144148 0 0 0 0 0 0 0 0999 V2000\n 14.0592 -3.6617 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0523 -2.7725 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7511 -1.8027 2.9436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6586 -0.9598 1.7044 C ... |
CHEMBL2103859::en3_A5:R;A16:S | CHEMBL2103859 | 3 | 5 | 13,668 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -7.3915 2.1041 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1854 0.4803 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1368 -0.3514 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8290 -0.3524 1.9827 C ... |
CHEMBL2103757::en4_A8:R;A12:R;A14:R;A16:S;A25:R;A29:R;A35:R;A50:S;A62:R;A63:S | CHEMBL2103757 | 4 | 4 | 13,673 | [
"\n RDKit 3D\n\n139147 0 0 0 0 0 0 0 0999 V2000\n 8.3811 0.1416 2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0168 1.0748 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8977 1.0391 0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5389 1.2083 -0.0311 P ... |
CHEMBL2074725::en3_A4:S;A6:R;A8:S;A9:R;A12:R;A14:R;A15:S;A18:S;A20:S;A23:R;A25:S;A28:R;A29:S;A31:S;A33:S;A35:R;A44:R;A48:S;A51:R;A54:S;A56:S | CHEMBL2074725 | 3 | 6 | 13,677 | [
"\n RDKit 3D\n\n124131 0 0 0 0 0 0 0 0999 V2000\n -15.1075 1.5642 -1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.8799 0.4062 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.6147 -0.3279 -2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -13.0370 0.9187 -0.4865 O ... |
CHEMBL2103861::en0_A5:S;A16:S | CHEMBL2103861 | 0 | 5 | 13,683 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -8.4588 0.2087 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4704 -0.2750 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9096 -1.4930 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8834 -1.8848 0.7875 C ... |
CHEMBL2103861::en2_A5:S;A16:R | CHEMBL2103861 | 2 | 4 | 13,688 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -4.5640 1.7993 -2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8511 0.9655 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7745 -0.1152 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5243 0.0904 0.1389 C ... |
CHEMBL2103861::en1_A5:R;A16:S | CHEMBL2103861 | 1 | 5 | 13,692 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -6.3863 1.1806 3.2384 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9854 0.2679 3.6357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9425 -0.9717 3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9857 -1.1968 1.6463 C ... |
CHEMBL2103861::en3_A5:R;A16:R | CHEMBL2103861 | 3 | 7 | 13,697 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -4.8086 -2.3547 2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1602 -1.7668 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8025 -0.0634 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1873 0.6887 0.2732 C ... |
CHEMBL2103860::en0_A4:S | CHEMBL2103860 | 0 | 5 | 13,704 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -8.3130 3.4739 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2904 2.2066 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7825 1.9779 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9617 2.4205 1.2156 O ... |
CHEMBL2074725::en1_A4:S;A6:R;A8:S;A9:R;A12:R;A14:R;A15:S;A18:R;A20:R;A23:R;A25:S;A28:S;A29:R;A31:R;A33:R;A35:S;A44:S;A48:S;A51:R;A54:S;A56:R | CHEMBL2074725 | 1 | 8 | 13,709 | [
"\n RDKit 3D\n\n124131 0 0 0 0 0 0 0 0999 V2000\n 13.6997 1.9360 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3602 0.8504 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0656 0.7778 0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2106 0.6141 -0.7221 O ... |
CHEMBL2103869::en0_A3:S;A5:R;A7:R;A23:S | CHEMBL2103869 | 0 | 2 | 13,717 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.3253 -1.8653 -2.4564 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3768 -1.2757 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4406 -1.0478 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2676 0.0045 -1.1072 C ... |
CHEMBL2103877::en1_A5:S;A7:R | CHEMBL2103877 | 1 | 3 | 13,719 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 5.4544 1.0111 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3307 0.2818 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5804 0.2238 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3530 0.9944 -0.8369 C ... |
CHEMBL2103877::en2_A5:R;A7:S | CHEMBL2103877 | 2 | 2 | 13,722 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 3.7746 -2.3146 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6354 -1.3286 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8697 0.1861 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6102 0.8811 -0.8563 C ... |
CHEMBL2103876::en0_A8:R | CHEMBL2103876 | 0 | 6 | 13,724 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -6.7948 1.5754 2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6919 0.8054 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1545 -0.2783 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1375 -0.8149 0.5753 C ... |
CHEMBL2103881::en2_A2:R;A4:R;A7:S | CHEMBL2103881 | 2 | 1 | 13,730 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 1.2392 -2.0327 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5833 -0.9949 -1.3658 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7644 -0.0349 -0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3148 0.3702 0.0086 C ... |
CHEMBL2103869::en2_A3:S;A5:S;A7:R;A23:S | CHEMBL2103869 | 2 | 2 | 13,731 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.3021 0.5284 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8810 0.9199 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1456 2.4222 -1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9283 0.5118 -0.3592 C ... |
CHEMBL2103877::en0_A5:R;A7:R | CHEMBL2103877 | 0 | 3 | 13,733 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -5.5655 1.1142 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1826 1.1412 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4264 1.1467 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8724 1.5228 -0.8824 C ... |
CHEMBL2103860::en1_A4:R | CHEMBL2103860 | 1 | 6 | 13,736 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -7.4578 1.7609 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4295 0.5475 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7262 -0.0197 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6442 0.0667 1.5326 O ... |
CHEMBL2074725::en4_A4:R;A6:S;A8:S;A9:S;A12:S;A14:S;A15:R;A18:R;A20:R;A23:S;A25:S;A28:S;A29:R;A31:S;A33:S;A35:S;A44:S;A48:S;A51:S;A54:S;A56:R | CHEMBL2074725 | 4 | 8 | 13,742 | [
"\n RDKit 3D\n\n124131 0 0 0 0 0 0 0 0999 V2000\n 10.1621 1.7167 -2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7526 0.2999 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4223 -0.3690 -1.9536 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5311 0.5168 -0.1597 O ... |
CHEMBL2103869::en4_A3:S;A5:R;A7:S;A23:S | CHEMBL2103869 | 4 | 2 | 13,750 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.4295 -2.3326 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8180 -1.4757 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6112 -0.3243 2.6074 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1030 -0.8985 0.3292 C ... |
CHEMBL2103869::en3_A3:R;A5:S;A7:R;A23:S | CHEMBL2103869 | 3 | 3 | 13,752 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -4.9628 -1.0954 0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7597 -0.7793 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5368 -0.8404 -1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6014 0.4433 -1.0898 C ... |
CHEMBL2103872::en0_A23:S;A42:S | CHEMBL2103872 | 0 | 6 | 13,755 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -1.4575 -1.4407 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5208 -1.2548 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7255 -0.8576 -0.3517 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.9002 -0.9805 -1.6666 N ... |
CHEMBL2103872::en2_A23:S;A42:R | CHEMBL2103872 | 2 | 4 | 13,761 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -3.7511 -3.1863 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1463 -2.4140 0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8055 -1.0735 0.8617 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.9149 -0.7038 2.1294 N ... |
CHEMBL2103869::en1_A3:R;A5:R;A7:R;A23:S | CHEMBL2103869 | 1 | 2 | 13,765 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -4.3868 2.1106 1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4624 1.5025 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6291 1.7131 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2525 1.1681 -0.3972 C ... |
CHEMBL2103881::en0_A2:R;A4:S;A7:R | CHEMBL2103881 | 0 | 1 | 13,767 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 2.5520 0.3262 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2540 0.5369 -1.0956 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5634 0.5861 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0834 1.6678 1.0998 C ... |
CHEMBL2079552::en1_A2:R;A4:R;A6:R;A7:R;A10:S;A12:S;A17:R;A19:R;A21:R;A24:S;A26:R;A35:R;A39:S;A41:S;A48:R;A50:S;A53:R;A57:S;A59:R | CHEMBL2079552 | 1 | 3 | 13,768 | [
"\n RDKit 3D\n\n131137 0 0 0 0 0 0 0 0999 V2000\n 9.8844 2.7976 -2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8845 2.5653 -1.4062 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8134 2.0473 -0.9221 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.5909 2.5091 0.4860 C ... |
CHEMBL2103881::en1_A2:S;A4:S;A7:R | CHEMBL2103881 | 1 | 1 | 13,771 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 2.1152 1.7344 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2277 0.5193 -0.8704 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4883 0.1277 0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5155 -0.5241 1.2471 C ... |
CHEMBL2103872::en3_A23:R;A42:R | CHEMBL2103872 | 3 | 5 | 13,772 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 4.2943 -3.5909 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2619 -2.3790 0.9395 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9926 -1.2000 0.2786 C 0 0 0 0 0 3 0 0 0 0 0 0\n 5.8610 -1.4963 -0.7878 N ... |
CHEMBL2103882::en0_A5:S;A18:R | CHEMBL2103882 | 0 | 3 | 13,777 | [
"\n RDKit 3D\n\n 47 52 0 0 0 0 0 0 0 0999 V2000\n 2.3992 -2.0533 -3.1978 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7601 -2.6170 -2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8552 -3.4097 -2.3431 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1380 -3.6425 -1.2413 C ... |
CHEMBL2103876::en1_A8:S | CHEMBL2103876 | 1 | 7 | 13,780 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 7.6592 0.9683 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4466 0.3906 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4031 0.1462 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3150 -0.2471 1.7553 C ... |
CHEMBL2103877::en3_A5:S;A7:S | CHEMBL2103877 | 3 | 3 | 13,787 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 4.7256 2.0457 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0849 0.8028 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8210 -0.1270 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8551 -1.0990 -0.2468 C ... |
CHEMBL2074725::en0_A4:S;A6:R;A8:R;A9:S;A12:R;A14:R;A15:S;A18:S;A20:R;A23:R;A25:R;A28:R;A29:S;A31:R;A33:S;A35:S;A44:R;A48:S;A51:R;A54:R;A56:S | CHEMBL2074725 | 0 | 6 | 13,790 | [
"\n RDKit 3D\n\n124131 0 0 0 0 0 0 0 0999 V2000\n 14.8698 1.5134 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6109 0.6929 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0103 0.9888 2.9341 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3153 0.1823 0.8325 O ... |
CHEMBL2103872::en4_A23:S;A42:S | CHEMBL2103872 | 4 | 6 | 13,796 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 1.2547 -1.1720 -3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2191 -0.9943 -1.9094 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5157 -1.1943 -1.6758 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.3717 -1.8609 -2.5915 N ... |
CHEMBL2103858::en0_A13:R;A25:R;A34:S | CHEMBL2103858 | 0 | 7 | 13,802 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 7.7665 -0.7747 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8705 -0.7431 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1718 -0.8023 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5055 -1.2734 -1.4579 C ... |
CHEMBL2103882::en1_A5:R;A18:R | CHEMBL2103882 | 1 | 3 | 13,809 | [
"\n RDKit 3D\n\n 47 52 0 0 0 0 0 0 0 0999 V2000\n 3.3466 -2.5646 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2923 -2.6427 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4055 -3.4568 0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2532 -3.1654 0.4263 C ... |
CHEMBL2103882::en2_A5:S;A18:S | CHEMBL2103882 | 2 | 3 | 13,812 | [
"\n RDKit 3D\n\n 47 52 0 0 0 0 0 0 0 0999 V2000\n 1.9651 -0.0754 3.1633 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5325 0.2652 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2289 1.8191 2.2752 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6996 2.1936 1.1072 C ... |
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