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 |
|---|---|---|---|---|---|
CHEMBL8514::en3_A4:R;A10:S;A25:S | CHEMBL8514 | 3 | 1 | 51,700 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 4.0512 -0.1105 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0781 0.0345 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6334 -0.9529 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1131 1.4050 0.5911 C ... |
CHEMBL88712::en1_A3:R | CHEMBL88712 | 1 | 2 | 51,701 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.2241 -1.8637 -2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6168 -1.1086 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5523 0.3006 -2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8364 -0.9962 -0.3396 C ... |
CHEMBL8514::en2_A4:S;A10:S;A25:S | CHEMBL8514 | 2 | 1 | 51,703 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -4.9289 -0.8760 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3068 0.3089 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2507 1.5807 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1785 0.5644 -1.5871 C ... |
CHEMBL885::en3_A6:R;A9:S | CHEMBL885 | 3 | 2 | 51,704 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.4597 -0.0834 -1.0624 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2810 -0.3650 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0689 -0.4667 0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9170 -0.6101 1.2053 C ... |
CHEMBL8809::en1_A6:S | CHEMBL8809 | 1 | 2 | 51,706 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -5.1294 -0.1803 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8978 -0.6876 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0633 0.7135 -0.5430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6309 1.6649 0.3007 C ... |
CHEMBL8759::en1_A1:S;A7:S;A8:S;A12:R | CHEMBL8759 | 1 | 1 | 51,708 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -2.2384 0.7415 -1.1694 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0100 0.2216 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8005 1.5571 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3128 2.0723 1.0476 O ... |
CHEMBL88712::en0_A3:S | CHEMBL88712 | 0 | 3 | 51,709 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.6449 1.3270 -2.9122 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3591 1.5995 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3336 3.1389 -1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9225 1.0063 -0.4697 C ... |
CHEMBL8514::en4_A4:S;A10:R;A25:R | CHEMBL8514 | 4 | 1 | 51,712 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -4.9486 -1.3920 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2920 -0.1639 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1783 0.9573 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2295 0.4641 -0.9639 C ... |
CHEMBL87728::en2_A4:S;A8:S | CHEMBL87728 | 2 | 5 | 51,713 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -6.3412 1.8499 -2.8957 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5339 0.7042 -2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8164 -0.2994 -3.1108 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0863 0.8920 -1.9556 C ... |
CHEMBL88240::en0_A8:R | CHEMBL88240 | 0 | 5 | 51,718 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -7.4701 -0.5257 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9524 0.4100 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6461 1.1087 -2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6967 0.4253 -1.1438 C ... |
CHEMBL88240::en1_A8:S | CHEMBL88240 | 1 | 6 | 51,723 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 6.5922 0.6601 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9962 1.6621 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7839 2.0274 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2915 0.9397 0.0637 C ... |
CHEMBL877::en0_A2:S;A5:S | CHEMBL877 | 0 | 1 | 51,729 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -3.5482 0.5775 0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6965 -0.6593 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1802 -0.0571 -0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3514 -0.9366 -1.1748 C ... |
CHEMBL857::en1_A7:R;A10:R;A15:S | CHEMBL857 | 1 | 2 | 51,730 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 4.5664 0.5893 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2404 0.4420 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0121 1.8192 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0783 -0.5688 -0.6098 C ... |
CHEMBL888::en1_A5:S;A7:R;A10:S | CHEMBL888 | 1 | 1 | 51,732 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9190 0.6839 -0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6896 0.3220 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8050 0.5222 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5809 0.3125 -0.6930 C ... |
CHEMBL877::en1_A2:R;A5:R | CHEMBL877 | 1 | 1 | 51,733 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -3.4328 0.7618 -1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2714 -0.4107 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4867 -0.2674 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2498 -1.2978 0.3222 C ... |
CHEMBL5314970::en0_A14:R;A17:R | CHEMBL5314970 | 0 | 1 | 51,734 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -6.5730 0.2587 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9484 -1.0431 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9266 -1.6406 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2923 -2.7502 -0.9057 C ... |
CHEMBL888::en4_A5:R;A7:R;A10:R | CHEMBL888 | 4 | 1 | 51,735 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -4.9026 1.1799 -0.5770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5960 0.4724 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4483 1.5511 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1673 0.9178 0.1774 C ... |
CHEMBL888::en3_A5:S;A7:S;A10:S | CHEMBL888 | 3 | 1 | 51,736 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.6232 1.2733 0.3203 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4870 0.5223 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3591 1.5058 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2499 0.8353 0.6276 C ... |
CHEMBL8946::en0_A14:S | CHEMBL8946 | 0 | 3 | 51,737 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 4.4545 2.2320 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8311 0.5304 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2450 0.0601 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1123 -0.2735 -0.5553 C ... |
CHEMBL87728::en0_A4:S;A8:R | CHEMBL87728 | 0 | 6 | 51,740 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -7.2030 -0.6544 1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9249 -0.0941 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8658 0.5165 -0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4920 0.7214 -0.1470 C ... |
CHEMBL888::en2_A5:R;A7:S;A10:S | CHEMBL888 | 2 | 1 | 51,746 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.8466 -0.9031 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6232 -0.8280 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7162 -1.2087 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4997 -0.9183 -0.5335 C ... |
CHEMBL888::en0_A5:R;A7:R;A10:S | CHEMBL888 | 0 | 1 | 51,747 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.3110 -0.2204 -1.4226 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2196 -0.4999 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1017 -1.0818 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9574 -1.1504 1.0451 C ... |
CHEMBL87728::en1_A4:R;A8:R | CHEMBL87728 | 1 | 7 | 51,748 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -5.0043 -1.3978 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6200 -2.1176 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7158 -2.5389 -1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2445 -1.9542 0.4186 C ... |
CHEMBL891::en2_A16:R;A20:S;A25:S | CHEMBL891 | 2 | 3 | 51,755 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -1.7223 -1.4990 3.4731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7210 -1.2764 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9458 -1.2530 3.0680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7327 -0.8452 2.1311 N ... |
CHEMBL893::en3_A17:S;A21:S;A26:S | CHEMBL893 | 3 | 3 | 51,758 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -4.3571 -3.7161 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9750 -2.7653 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9496 -1.8628 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3721 -0.9047 -0.7001 N ... |
CHEMBL8946::en1_A14:R | CHEMBL8946 | 1 | 3 | 51,761 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 4.3674 -2.7635 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3172 -2.0468 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0657 -0.4178 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1717 0.4624 -0.1546 C ... |
CHEMBL891::en3_A16:S;A20:S;A25:S | CHEMBL891 | 3 | 3 | 51,764 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -0.8266 -3.2234 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9415 -2.5533 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8879 -2.6275 -1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8228 -1.7886 -1.8177 N ... |
CHEMBL90564::en1_A3:R | CHEMBL90564 | 1 | 2 | 51,767 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n -2.9957 1.8950 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8843 1.5405 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6434 2.7502 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0201 0.3860 -0.2460 C ... |
CHEMBL90564::en0_A3:S | CHEMBL90564 | 0 | 2 | 51,769 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n -2.6319 2.4285 -1.2303 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0036 1.6904 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4570 2.5869 0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9724 0.3720 0.0430 C ... |
CHEMBL90564::en2_A3:S | CHEMBL90564 | 2 | 2 | 51,771 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n -3.0892 1.8398 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8304 1.4612 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3785 2.4275 1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8643 0.5344 1.0629 C ... |
CHEMBL846::en3_A9:S;A11:R;A12:R;A23:R;A25:S;A28:S | CHEMBL846 | 3 | 1 | 51,773 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.8959 0.5347 -2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7279 0.2097 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5412 -0.1997 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2097 0.1530 -0.6652 C ... |
CHEMBL846::en0_A9:R;A11:S;A12:R;A23:R;A25:S;A28:S | CHEMBL846 | 0 | 3 | 51,774 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.8030 -1.8486 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6125 -0.9530 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4730 -0.5057 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1205 -0.7380 0.1513 C ... |
CHEMBL90564::en3_A3:R | CHEMBL90564 | 3 | 2 | 51,777 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n -2.6112 0.9814 2.7099 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4934 1.1595 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5003 2.6657 1.3245 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2617 0.4253 0.4617 C ... |
CHEMBL891::en0_A16:R;A20:R;A25:S | CHEMBL891 | 0 | 2 | 51,779 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 0.5110 2.4269 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9176 1.7003 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0379 2.5271 -1.8116 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2348 1.9071 -1.3128 N ... |
CHEMBL846::en4_A9:R;A11:S;A12:S;A23:R;A25:S;A28:S | CHEMBL846 | 4 | 2 | 51,781 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 6.1820 2.5351 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4273 1.2605 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3367 0.7015 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3378 0.4166 0.5081 C ... |
CHEMBL846::en2_A9:R;A11:R;A12:R;A23:R;A25:S;A28:S | CHEMBL846 | 2 | 3 | 51,783 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 6.2421 0.7828 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5688 0.8841 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1824 0.7570 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4565 0.6518 -0.4303 C ... |
CHEMBL893::en1_A17:S;A21:R;A26:S | CHEMBL893 | 1 | 3 | 51,786 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -1.7638 3.0995 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7984 2.0982 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0061 2.7905 1.3725 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8285 1.9022 0.8374 N ... |
CHEMBL893::en4_A17:R;A21:R;A26:R | CHEMBL893 | 4 | 3 | 51,789 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -4.9217 -3.6238 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3709 -2.4714 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1941 -1.4044 1.3218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4869 -0.2688 1.5770 N ... |
CHEMBL893::en0_A17:R;A21:R;A26:S | CHEMBL893 | 0 | 3 | 51,792 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 0.3514 -2.8875 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7560 -2.5007 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8331 -3.1146 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0371 -2.4645 0.3974 N ... |
CHEMBL891::en4_A16:R;A20:R;A25:R | CHEMBL891 | 4 | 2 | 51,795 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 0.2980 0.8449 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6988 0.3041 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8020 0.6492 -2.8444 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0067 0.2961 -2.1597 N ... |
CHEMBL893::en2_A17:R;A21:S;A26:S | CHEMBL893 | 2 | 3 | 51,797 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 1.5719 0.9000 -3.7283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6992 0.5025 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0070 0.7646 -2.9786 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9072 0.5590 -1.9176 N ... |
CHEMBL891::en1_A16:S;A20:R;A25:S | CHEMBL891 | 1 | 3 | 51,800 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -1.7341 -2.8325 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7712 -2.2248 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9695 -2.2562 2.2298 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7813 -1.4881 1.6151 N ... |
CHEMBL895::en4_A8:S;A9:R;A13:S;A15:S;A25:R | CHEMBL895 | 4 | 1 | 51,803 | [
"\n RDKit 3D\n\n 53 58 0 0 0 0 0 0 0 0999 V2000\n -5.7650 2.0265 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3142 1.8929 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5820 3.2789 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1117 3.2958 0.1698 C ... |
CHEMBL917::en0_A6:S;A8:S;A10:S | CHEMBL917 | 0 | 2 | 51,804 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.6263 -0.3144 -1.6132 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6444 -0.3997 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5327 0.5366 0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4881 0.7407 0.9577 C ... |
CHEMBL90983::en0_A7:S;A9:R | CHEMBL90983 | 0 | 5 | 51,806 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n -8.1120 1.0296 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1190 0.3430 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7547 0.6724 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1243 1.1763 1.1577 C ... |
CHEMBL91829::en1_A4:R | CHEMBL91829 | 1 | 1 | 51,811 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 5.6841 -0.7340 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5993 -0.6463 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7437 -1.1076 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4910 -0.7833 1.1147 C ... |
CHEMBL90983::en2_A7:S;A9:S | CHEMBL90983 | 2 | 4 | 51,812 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n 5.2407 -2.7869 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3761 -1.6360 1.3313 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4581 -0.9662 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5134 -1.7605 -0.0796 C ... |
CHEMBL895::en0_A8:S;A9:R;A13:R;A15:S;A25:R | CHEMBL895 | 0 | 1 | 51,816 | [
"\n RDKit 3D\n\n 53 58 0 0 0 0 0 0 0 0999 V2000\n -5.4415 -1.9579 -0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0249 -1.9948 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3823 -2.2805 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9675 -2.0740 -2.2655 C ... |
CHEMBL895::en1_A8:R;A9:R;A13:R;A15:S;A25:R | CHEMBL895 | 1 | 1 | 51,817 | [
"\n RDKit 3D\n\n 53 58 0 0 0 0 0 0 0 0999 V2000\n -5.1501 2.6426 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8075 2.1808 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0178 3.3544 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6847 3.0609 1.2438 C ... |
CHEMBL90983::en1_A7:R;A9:R | CHEMBL90983 | 1 | 7 | 51,818 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n 5.8660 3.3740 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8154 1.8522 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6557 1.4362 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6286 1.9720 -0.6888 C ... |
CHEMBL895::en3_A8:R;A9:S;A13:R;A15:S;A25:R | CHEMBL895 | 3 | 1 | 51,825 | [
"\n RDKit 3D\n\n 53 58 0 0 0 0 0 0 0 0999 V2000\n -4.7514 3.3010 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4571 2.5281 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5324 3.3650 1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2464 2.7538 1.9791 C ... |
CHEMBL90593::en2_A1:R;A4:R;A10:R;A11:S;A14:S;A20:R | CHEMBL90593 | 2 | 1 | 51,826 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 1.4095 0.2113 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3664 -0.3492 0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1371 -1.4719 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6759 -1.5217 0.3619 C ... |
CHEMBL917::en3_A6:R;A8:R;A10:S | CHEMBL917 | 3 | 1 | 51,827 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0727 -0.1318 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9970 -0.2557 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6254 0.0869 -0.8830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4426 0.1412 -1.4094 C ... |
CHEMBL917::en1_A6:R;A8:S;A10:S | CHEMBL917 | 1 | 1 | 51,828 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0836 -0.1532 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0152 -0.2742 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4386 1.1799 -0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2256 1.4190 0.0115 C ... |
CHEMBL917::en2_A6:S;A8:R;A10:S | CHEMBL917 | 2 | 1 | 51,829 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.7145 -1.5932 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7779 -1.1750 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6307 -1.3405 0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4655 -0.8022 0.4933 C ... |
CHEMBL916::en1_A8:S | CHEMBL916 | 1 | 7 | 51,830 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 9.8294 0.1966 2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4087 0.1183 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8753 -0.8402 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4459 -0.8683 1.2779 C ... |
CHEMBL90593::en0_A1:R;A4:S;A10:R;A11:S;A14:S;A20:R | CHEMBL90593 | 0 | 1 | 51,837 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 1.8044 0.3944 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5561 -0.1804 0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3639 -1.2771 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9267 -1.3222 -1.2072 C ... |
CHEMBL917::en4_A6:S;A8:S;A10:R | CHEMBL917 | 4 | 1 | 51,838 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0756 0.3473 -0.7462 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9928 0.0658 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5339 -0.7559 0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3307 -1.0390 0.8244 C ... |
CHEMBL91704::en1_A8:S;A19:S | CHEMBL91704 | 1 | 9 | 51,839 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 7.3471 5.0957 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5971 3.8813 -0.8780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7524 2.7760 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6089 2.3732 -2.3417 C ... |
CHEMBL925::en0_A1:R | CHEMBL925 | 0 | 2 | 51,848 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.0103 -0.8620 1.0314 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7907 -0.4842 0.8955 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8380 -1.1952 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4106 -0.5695 -0.0637 C ... |
CHEMBL91829::en0_A4:S | CHEMBL91829 | 0 | 1 | 51,850 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 5.1506 -0.3562 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8998 -0.0720 0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0714 0.2996 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9950 -0.7319 0.8273 C ... |
CHEMBL925::en1_A1:S | CHEMBL925 | 1 | 2 | 51,851 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.3645 -0.2904 -1.2544 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2048 -0.7624 0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9796 -1.4912 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4100 -0.8616 0.2353 C ... |
CHEMBL916::en0_A8:R | CHEMBL916 | 0 | 9 | 51,853 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 5.2016 3.3208 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2341 1.9996 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8114 0.8726 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5948 -0.3511 0.4463 C ... |
CHEMBL9194::en0_A14:S;A24:S;A28:R | CHEMBL9194 | 0 | 2 | 51,862 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -5.6476 -2.0425 -2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2784 -1.4872 -2.6571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3107 -1.1968 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9218 -0.4626 -1.7442 C ... |
CHEMBL90593::en4_A1:R;A4:S;A10:S;A11:S;A14:S;A20:R | CHEMBL90593 | 4 | 1 | 51,864 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 1.6335 -1.8441 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4670 -0.6160 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1071 -0.2578 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7085 -0.2237 -1.5119 C ... |
CHEMBL90593::en3_A1:S;A4:R;A10:R;A11:S;A14:S;A20:R | CHEMBL90593 | 3 | 1 | 51,865 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 1.2353 -1.7415 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3178 -0.6372 0.5265 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3791 0.5380 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0849 1.4425 0.1384 C ... |
CHEMBL9194::en2_A14:S;A24:R;A28:R | CHEMBL9194 | 2 | 2 | 51,866 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 4.2773 1.1992 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1740 0.0203 -2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3424 -0.5725 -1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9298 0.2296 -0.5373 C ... |
CHEMBL930::en1_A5:R | CHEMBL930 | 1 | 1 | 51,868 | [
"\n RDKit 3D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n 3.0261 0.6325 -0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8366 0.6296 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3132 1.9159 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3232 -0.4296 0.5780 C ... |
CHEMBL927::en1_A10:R;A23:S | CHEMBL927 | 1 | 3 | 51,869 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 6.3205 0.5584 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5347 -0.3976 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1295 0.0220 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4427 -0.9121 -0.0446 C ... |
CHEMBL927::en2_A10:S;A23:R | CHEMBL927 | 2 | 3 | 51,872 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 6.5268 0.9575 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6635 -0.0096 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3095 0.1639 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5376 -0.8721 -0.7064 C ... |
CHEMBL94::en1_A11:R;A17:R | CHEMBL94 | 1 | 1 | 51,875 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.4237 0.1985 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4167 -0.8307 0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1697 -0.3752 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8941 0.5127 -0.6848 O ... |
CHEMBL9194::en1_A14:R;A24:S;A28:R | CHEMBL9194 | 1 | 3 | 51,876 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 4.3430 0.9445 -4.2252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1622 -0.4245 -3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7694 0.2675 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5870 -0.9447 -0.8551 C ... |
CHEMBL927::en3_A10:R;A23:R | CHEMBL927 | 3 | 3 | 51,879 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -5.7637 2.6593 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7712 1.8086 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6673 1.1940 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7990 0.4543 -2.1569 C ... |
CHEMBL930::en0_A5:S | CHEMBL930 | 0 | 1 | 51,882 | [
"\n RDKit 3D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n -3.5679 0.4797 -1.0845 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4297 0.5526 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4904 1.5226 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0464 -0.0039 -0.5698 C ... |
CHEMBL895::en2_A8:S;A9:S;A13:R;A15:S;A25:R | CHEMBL895 | 2 | 1 | 51,883 | [
"\n RDKit 3D\n\n 53 58 0 0 0 0 0 0 0 0999 V2000\n 4.9630 -2.4861 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7633 -2.3565 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0669 -2.7930 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8531 -2.4811 2.0278 C ... |
CHEMBL94::en3_A11:R;A17:S | CHEMBL94 | 3 | 1 | 51,884 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.4743 0.4944 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4490 -0.4275 0.7798 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2745 0.3668 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0979 1.4869 0.7575 O ... |
CHEMBL90593::en1_A1:S;A4:S;A10:R;A11:S;A14:S;A20:R | CHEMBL90593 | 1 | 1 | 51,885 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 1.2554 -1.7722 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2580 -0.4626 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2623 0.4924 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7983 0.0014 0.9481 C ... |
CHEMBL927::en0_A10:S;A23:S | CHEMBL927 | 0 | 4 | 51,886 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -4.8517 1.6365 2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5200 0.7837 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2721 1.0715 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1221 0.4566 -0.3092 C ... |
CHEMBL94::en0_A11:S;A17:R | CHEMBL94 | 0 | 1 | 51,890 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.4781 -1.3717 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2506 -1.7105 -0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2502 -0.6893 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4071 0.1872 0.9628 O ... |
CHEMBL94::en2_A11:S;A17:S | CHEMBL94 | 2 | 1 | 51,891 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.6952 0.1541 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4583 -0.6062 1.4773 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4817 0.0375 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6698 0.8338 -0.1891 O ... |
CHEMBL94739::en0_A8:S;A14:S | CHEMBL94739 | 0 | 2 | 51,892 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 6.5061 -0.8498 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1220 -0.7284 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7690 -0.4337 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4179 -0.1885 1.5260 C ... |
CHEMBL927::en4_A10:S;A23:S | CHEMBL927 | 4 | 4 | 51,894 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -6.2235 1.0354 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3978 0.0026 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9493 0.3471 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2581 -0.5266 -0.6067 C ... |
CHEMBL94739::en1_A8:R;A14:S | CHEMBL94739 | 1 | 2 | 51,898 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 6.7418 1.8548 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1812 0.7899 0.9875 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9517 0.5517 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4354 -0.3474 1.5510 C ... |
CHEMBL9194::en3_A14:R;A24:R;A28:R | CHEMBL9194 | 3 | 3 | 51,900 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 5.8310 -4.2223 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.0939 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4820 -2.1512 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2206 -0.8835 -0.5770 C ... |
CHEMBL9506::en0_A4:R | CHEMBL9506 | 0 | 2 | 51,903 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -2.6786 -2.3925 2.8741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0921 -1.9665 1.7645 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8403 -1.1566 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1446 -1.0707 2.8697 O ... |
CHEMBL95067::en1_A3:S;A12:R;A23:S | CHEMBL95067 | 1 | 1 | 51,905 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -0.3627 -3.2449 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0111 -2.2175 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2216 -0.8895 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7171 -0.1893 -0.4132 C ... |
CHEMBL9194::en4_A14:S;A24:S;A28:S | CHEMBL9194 | 4 | 4 | 51,906 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 6.7205 -0.5126 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9926 -1.2825 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6556 -0.3953 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9270 -0.9982 0.4881 C ... |
CHEMBL91704::en2_A8:R;A19:R | CHEMBL91704 | 2 | 9 | 51,910 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 7.8812 -1.6237 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5281 -1.7357 -1.8965 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0595 -0.1571 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5973 0.3920 -0.7490 C ... |
CHEMBL95067::en3_A3:S;A12:S;A23:S | CHEMBL95067 | 3 | 2 | 51,919 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -0.5671 -3.2784 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1823 -2.1642 -0.5407 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7491 -1.2173 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3294 0.0085 -0.7082 C ... |
CHEMBL91704::en0_A8:R;A19:S | CHEMBL91704 | 0 | 8 | 51,921 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 6.8609 -0.3117 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0958 -1.8986 -0.6657 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5704 -1.9709 -1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2547 -2.6484 -1.9453 C ... |
CHEMBL9506::en1_A4:S | CHEMBL9506 | 1 | 2 | 51,929 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -2.9210 -2.9905 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0343 -1.9893 1.3987 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3732 -1.2839 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4876 -1.7772 3.6024 O ... |
CHEMBL95067::en0_A3:R;A12:R;A23:S | CHEMBL95067 | 0 | 2 | 51,931 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -0.0170 -3.3451 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0561 -2.1387 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1145 -1.6023 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3904 -0.1219 -0.4952 C ... |
CHEMBL94739::en2_A8:S;A14:R | CHEMBL94739 | 2 | 1 | 51,933 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 6.8083 1.1725 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8158 1.8689 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6204 1.6607 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4402 0.3789 0.2775 C ... |
CHEMBL94739::en3_A8:R;A14:R | CHEMBL94739 | 3 | 3 | 51,934 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 6.5378 2.0896 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6056 1.8478 0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5560 1.2360 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4825 0.4336 -0.4848 C ... |
CHEMBL95606::en1_A5:S;A7:R;A10:R;A12:S | CHEMBL95606 | 1 | 1 | 51,937 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.7457 1.1521 -0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5972 0.4460 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2973 -0.2282 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1270 -0.7690 1.1730 C ... |
CHEMBL95067::en2_A3:R;A12:S;A23:S | CHEMBL95067 | 2 | 2 | 51,938 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 0.1980 -2.6612 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0098 -1.5553 0.9164 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0477 -0.3486 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0897 0.2129 -0.7744 C ... |
CHEMBL95067::en4_A3:R;A12:R;A23:R | CHEMBL95067 | 4 | 2 | 51,940 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -1.8496 -2.3006 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0717 -1.4286 -1.2108 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3777 -1.3168 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1484 -0.0715 -0.9013 C ... |
CHEMBL94657::en2_A9:S;A11:R;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL94657 | 2 | 1 | 51,942 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n 3.7462 -1.4531 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8334 -0.2126 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9291 0.6500 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3424 0.0770 0.1512 C ... |
CHEMBL91704::en3_A8:S;A19:R | CHEMBL91704 | 3 | 10 | 51,943 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n -5.4603 -0.8148 -2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9774 -1.1540 -1.9985 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0521 -0.5886 -3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5487 -0.4276 -2.5542 C ... |
CHEMBL9509::en1_A5:R;A10:S;A22:R;A28:R | CHEMBL9509 | 1 | 1 | 51,953 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 3.9112 -1.1987 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1005 -1.4403 2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9256 -0.8131 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8216 -0.3673 0.6954 C ... |
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