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 |
|---|---|---|---|---|---|
CHEMBL2177390::en1_A5:S;A18:R;A21:S | CHEMBL2177390 | 1 | 3 | 22,786 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -6.1736 2.0139 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9883 0.9396 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2822 1.8672 3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9613 0.7560 0.7648 N ... |
CHEMBL2159122::en2_A10:R;A24:S | CHEMBL2159122 | 2 | 10 | 22,789 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n -4.3247 4.4831 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3799 3.1755 -1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6387 2.9945 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5804 3.5977 0.7275 C ... |
CHEMBL2152999::en3_A16:R;A21:S;A26:R | CHEMBL2152999 | 3 | 8 | 22,799 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n -8.2438 2.7565 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2226 1.4472 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8220 1.8085 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1769 3.0052 0.4497 C ... |
CHEMBL2159227::en0_A2:R;A3:R;A5:S;A7:R | CHEMBL2159227 | 0 | 3 | 22,807 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -6.3024 2.7393 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0116 2.4191 1.6303 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9246 1.5324 0.7332 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8605 0.4400 1.3024 C ... |
CHEMBL2158051::en3_A2:S;A7:S;A18:S;A21:R | CHEMBL2158051 | 3 | 4 | 22,810 | [
"\n RDKit 3D\n\n 84 87 0 0 0 0 0 0 0 0999 V2000\n 2.4727 5.2405 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6319 3.9672 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7860 3.0468 1.7165 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9027 3.1529 2.8917 C ... |
CHEMBL216981::en1_A2:R | CHEMBL216981 | 1 | 4 | 22,814 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 4.0123 3.4864 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7948 2.5459 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7210 1.7135 -0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4355 1.1289 -1.8069 N ... |
CHEMBL2152999::en0_A16:S;A21:R;A26:R | CHEMBL2152999 | 0 | 9 | 22,818 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n -5.9497 2.7305 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4097 1.2945 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1989 0.8810 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3065 1.3566 -2.6778 C ... |
CHEMBL2158051::en1_A2:S;A7:R;A18:S;A21:R | CHEMBL2158051 | 1 | 4 | 22,827 | [
"\n RDKit 3D\n\n 84 87 0 0 0 0 0 0 0 0999 V2000\n -3.7073 -5.2835 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2887 -5.2587 1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4242 -4.1520 0.9050 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1080 -4.7477 -0.5015 C ... |
CHEMBL2178100::en0_A19:R | CHEMBL2178100 | 0 | 1 | 22,831 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -2.6356 -2.3642 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4839 -1.8273 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1853 -1.6219 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3417 -2.2789 1.9922 O ... |
CHEMBL2151591::en4_A10:R;A15:R;A20:S | CHEMBL2151591 | 4 | 7 | 22,832 | [
"\n RDKit 3D\n\n 78 79 0 0 0 0 0 0 0 0999 V2000\n -8.8254 -2.4289 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5028 -2.0248 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4268 -1.6567 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3805 -2.0647 2.3005 O ... |
CHEMBL2160007::en2_A13:R;A15:S;A18:R;A25:S;A26:S | CHEMBL2160007 | 2 | 2 | 22,839 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 7.3224 -1.7363 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1598 -1.2096 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8272 -1.0759 1.4548 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0416 -0.3237 0.8371 C ... |
CHEMBL2178100::en1_A19:S | CHEMBL2178100 | 1 | 1 | 22,841 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -2.5108 -2.7454 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4081 -1.9518 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1055 -1.8743 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4877 -2.8606 -0.2572 O ... |
CHEMBL2158051::en0_A2:R;A7:R;A18:S;A21:R | CHEMBL2158051 | 0 | 4 | 22,842 | [
"\n RDKit 3D\n\n 84 87 0 0 0 0 0 0 0 0999 V2000\n 3.9886 5.4477 3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8067 3.9204 3.1702 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4533 3.8279 2.8796 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5444 4.0384 4.0335 C ... |
CHEMBL2177913::en1_A3:S | CHEMBL2177913 | 1 | 2 | 22,846 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 0.4508 -1.4163 -3.5110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1134 -1.4872 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2107 -0.1825 -1.5761 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8693 -0.4522 -0.3534 C ... |
CHEMBL2159227::en3_A2:S;A3:S;A5:S;A7:R | CHEMBL2159227 | 3 | 3 | 22,848 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 7.1379 -0.0281 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8661 -0.4776 0.8161 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9919 0.4161 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9646 -0.4004 -1.3772 C ... |
CHEMBL2160007::en0_A13:R;A15:R;A18:R;A25:S;A26:S | CHEMBL2160007 | 0 | 2 | 22,851 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -6.5428 0.4682 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0974 0.1683 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6519 0.2843 2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0743 0.1178 0.9467 C ... |
CHEMBL2177913::en0_A3:R | CHEMBL2177913 | 0 | 3 | 22,853 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -0.9300 -2.8953 3.0090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0804 -2.3208 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2302 -1.1820 1.6256 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6527 -0.6560 0.3772 C ... |
CHEMBL2165224::en0_A2:R;A4:S;A8:S;A18:R;A19:R | CHEMBL2165224 | 0 | 2 | 22,856 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -4.5510 1.7957 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3596 0.8769 0.8607 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3492 1.0381 -0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8250 0.7176 -1.0795 C ... |
CHEMBL2160007::en4_A13:R;A15:R;A18:S;A25:S;A26:S | CHEMBL2160007 | 4 | 2 | 22,858 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -6.1911 1.5659 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3842 1.3504 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1688 1.7660 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2890 0.6834 0.1546 C ... |
CHEMBL2159227::en2_A2:R;A3:S;A5:S;A7:R | CHEMBL2159227 | 2 | 4 | 22,860 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 6.2618 2.4554 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7045 1.6452 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5243 1.2163 0.1631 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7849 -0.2604 0.6760 C ... |
CHEMBL2151197::en0_A5:R;A7:R | CHEMBL2151197 | 0 | 1 | 22,864 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 3.5530 2.4643 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8643 1.0891 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5298 0.0526 -0.5378 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5268 -0.9009 -0.1474 C ... |
CHEMBL2165224::en1_A2:R;A4:R;A8:S;A18:R;A19:R | CHEMBL2165224 | 1 | 3 | 22,865 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.1333 1.8918 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4777 0.3821 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9085 -0.0977 -0.7994 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7743 -1.2079 -1.1469 C ... |
CHEMBL2151197::en1_A5:S;A7:S | CHEMBL2151197 | 1 | 2 | 22,868 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 7.1028 -0.0048 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5147 -1.3748 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1475 -0.8955 -0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7357 -0.7048 -1.5991 C ... |
CHEMBL2177390::en2_A5:R;A18:S;A21:S | CHEMBL2177390 | 2 | 4 | 22,870 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -6.7666 -0.2861 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1570 -0.7813 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7476 -1.8543 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5911 -0.5831 0.9217 N ... |
CHEMBL2178570::en1_A13:S | CHEMBL2178570 | 1 | 5 | 22,874 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -7.1162 -2.2860 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2001 -1.0631 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1638 -0.1828 1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0059 -0.4652 0.1598 N ... |
CHEMBL2160007::en3_A13:S;A15:S;A18:R;A25:S;A26:S | CHEMBL2160007 | 3 | 2 | 22,879 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 6.5281 -1.2604 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4066 -1.0460 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5788 0.3024 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3634 0.0639 0.3887 C ... |
CHEMBL2113336::en0_A4:S;A19:R;A25:S;A28:S;A29:S;A30:S;A34:R;A36:S;A39:R;A41:S;A42:R;A43:S;A46:R;A49:R | CHEMBL2113336 | 0 | 4 | 22,881 | [
"\n RDKit 3D\n\n100108 0 0 0 0 0 0 0 0999 V2000\n -2.0245 4.1396 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0141 3.3443 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8303 2.1321 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5154 1.6242 -0.6143 C ... |
CHEMBL2181927::en0_A10:S | CHEMBL2181927 | 0 | 1 | 22,885 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -0.8977 4.2359 2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1242 3.4491 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1204 2.2449 1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8283 1.6126 0.8307 C ... |
CHEMBL2177390::en0_A5:R;A18:R;A21:S | CHEMBL2177390 | 0 | 3 | 22,886 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -6.7128 0.0106 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0548 0.7868 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2635 2.4580 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5514 0.6475 0.1879 N ... |
CHEMBL2178570::en0_A13:R | CHEMBL2178570 | 0 | 5 | 22,889 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -6.1421 -1.6618 3.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6648 -1.6996 2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6765 -2.0025 2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7833 -0.7385 1.6819 N ... |
CHEMBL2181927::en1_A10:R | CHEMBL2181927 | 1 | 1 | 22,894 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -1.2921 -3.4709 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6274 -2.6953 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1149 -1.2984 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9591 -0.4321 1.4538 C ... |
CHEMBL2178720::en0_A9:R;A11:R;A14:R;A16:S | CHEMBL2178720 | 0 | 1 | 22,895 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 1.4553 0.0566 -2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8327 -0.0958 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1001 -0.0289 -1.0711 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4318 -0.0548 0.2220 C ... |
CHEMBL2178720::en1_A9:S;A11:R;A14:R;A16:S | CHEMBL2178720 | 1 | 1 | 22,896 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -0.2872 0.7416 1.6224 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1709 0.3089 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3772 0.9684 1.3189 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3240 0.6389 0.5631 C ... |
CHEMBL2160007::en1_A13:S;A15:R;A18:R;A25:S;A26:S | CHEMBL2160007 | 1 | 2 | 22,897 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 7.2862 -0.7790 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6146 -1.4231 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5835 -0.3137 -1.3953 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5297 -0.4854 -0.7304 C ... |
CHEMBL2177390::en3_A5:S;A18:S;A21:S | CHEMBL2177390 | 3 | 3 | 22,899 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -5.8836 2.5323 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8299 1.7934 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1465 3.1618 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7666 1.1029 -0.2066 N ... |
CHEMBL2178720::en2_A9:R;A11:S;A14:R;A16:S | CHEMBL2178720 | 2 | 1 | 22,902 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 1.4047 -1.8477 1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8719 -1.2898 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1864 -0.8184 0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6251 -0.0040 -0.3373 C ... |
CHEMBL2159227::en1_A2:S;A3:R;A5:S;A7:R | CHEMBL2159227 | 1 | 3 | 22,903 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 4.7815 -2.1581 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9065 -1.0811 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8007 -0.0701 0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9365 0.5069 1.7460 C ... |
CHEMBL2178720::en3_A9:S;A11:S;A14:R;A16:S | CHEMBL2178720 | 3 | 1 | 22,906 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 1.1113 -1.1784 2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6831 -0.8756 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0271 -0.5619 1.3012 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5879 -0.0386 0.2038 C ... |
CHEMBL2179105::en1_A1:R;A12:R | CHEMBL2179105 | 1 | 2 | 22,907 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n -3.3671 -2.9707 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8664 -2.5962 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6859 -1.1091 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9187 -0.0137 -0.6709 N ... |
CHEMBL2159227::en4_A2:R;A3:R;A5:R;A7:R | CHEMBL2159227 | 4 | 4 | 22,909 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 5.7847 1.4246 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5965 0.7126 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5909 0.1044 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4861 0.8836 -1.4444 C ... |
CHEMBL2179105::en0_A1:S;A12:R | CHEMBL2179105 | 0 | 3 | 22,913 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 1.6706 -0.4809 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5691 -1.3837 0.5364 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8263 -1.0251 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7468 0.2648 -0.9314 N ... |
CHEMBL2159122::en0_A10:R;A24:R | CHEMBL2159122 | 0 | 14 | 22,916 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n 0.4268 4.1278 -3.5094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4657 4.1776 -2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3516 3.7554 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7488 2.8150 -0.9295 C ... |
CHEMBL2158051::en2_A2:R;A7:S;A18:S;A21:R | CHEMBL2158051 | 2 | 5 | 22,930 | [
"\n RDKit 3D\n\n 84 87 0 0 0 0 0 0 0 0999 V2000\n -1.2579 5.4357 2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2435 3.8211 2.6175 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7445 3.6706 1.3160 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0861 4.1314 1.0064 C ... |
CHEMBL2178720::en4_A9:R;A11:R;A14:S;A16:S | CHEMBL2178720 | 4 | 2 | 22,935 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -0.3927 0.5948 1.3857 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7572 0.1969 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9275 1.0104 1.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1619 0.6662 0.7415 C ... |
CHEMBL2179105::en2_A1:S;A12:S | CHEMBL2179105 | 2 | 3 | 22,937 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 1.1324 0.1358 3.6863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8140 -0.4404 2.3730 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6546 -1.3827 1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6723 -0.7904 0.8685 N ... |
CHEMBL2177390::en4_A5:R;A18:R;A21:R | CHEMBL2177390 | 4 | 5 | 22,940 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -4.4231 -3.3191 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9179 -2.9310 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1861 -3.1451 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7391 -1.3038 -1.4793 N ... |
CHEMBL2178422::en2_A1:S;A8:S;A30:R | CHEMBL2178422 | 2 | 5 | 22,945 | [
"\n RDKit 3D\n\n 67 72 0 0 0 0 0 0 0 0999 V2000\n -4.1096 -1.9038 -0.7331 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4319 -0.7056 -0.5698 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3996 0.3529 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7163 1.1376 -2.3758 C ... |
CHEMBL2179105::en3_A1:R;A12:S | CHEMBL2179105 | 3 | 4 | 22,950 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n -0.9722 -0.2661 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6603 -1.5130 1.6541 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0584 -0.8376 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1213 -1.1496 -0.1699 N ... |
CHEMBL218291::en3_A7:R;A9:S;A12:S;A14:R | CHEMBL218291 | 3 | 2 | 22,954 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 5.0448 0.9119 -1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9910 0.3005 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6502 -0.5081 -1.8501 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4785 -1.0640 -1.9548 C ... |
CHEMBL218291::en2_A7:S;A9:S;A12:S;A14:R | CHEMBL218291 | 2 | 2 | 22,956 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 5.1292 0.1322 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3553 -0.2027 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7094 -0.3760 -0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8870 -0.5793 -1.4949 C ... |
CHEMBL218490::en0_A3:R;A5:S | CHEMBL218490 | 0 | 1 | 22,958 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -1.6826 3.8710 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6698 2.1761 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6858 1.6956 -0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6989 0.2022 -0.4646 C ... |
CHEMBL218490::en2_A3:R;A5:R | CHEMBL218490 | 2 | 1 | 22,959 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 3.0948 -2.3926 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6252 -1.7081 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1957 -1.3260 0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5709 -0.6447 -0.8926 C ... |
CHEMBL218490::en1_A3:S;A5:S | CHEMBL218490 | 1 | 1 | 22,960 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 1.4487 3.3557 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8062 1.9126 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6614 1.3151 1.2057 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1133 0.7546 -0.0248 C ... |
CHEMBL218291::en1_A7:R;A9:R;A12:S;A14:R | CHEMBL218291 | 1 | 2 | 22,961 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 5.2579 -0.0957 0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2148 -0.1703 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9986 0.5947 -1.1034 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8417 0.7163 -1.6506 C ... |
CHEMBL2110869::en2_A6:S;A9:R;A10:R;A12:S;A14:S;A15:S;A19:S;A20:S;A24:S;A26:R;A28:R;A30:S;A31:R;A33:S;A39:R;A48:S;A51:R | CHEMBL2110869 | 2 | 6 | 22,963 | [
"\n RDKit 3D\n\n119123 0 0 0 0 0 0 0 0999 V2000\n -10.8979 1.3195 3.1078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3557 0.7649 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9416 1.5861 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3186 2.6107 1.4113 O ... |
CHEMBL218291::en0_A7:S;A9:R;A12:S;A14:R | CHEMBL218291 | 0 | 2 | 22,969 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n -5.5144 1.5726 -0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5854 0.6481 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9180 -0.2802 0.4937 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9492 -1.1726 1.0788 C ... |
CHEMBL218490::en3_A3:S;A5:R | CHEMBL218490 | 3 | 1 | 22,971 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -2.4779 3.7696 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3094 2.1013 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2827 1.6332 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9216 0.2373 0.1521 C ... |
CHEMBL2178422::en3_A1:R;A8:S;A30:R | CHEMBL2178422 | 3 | 6 | 22,972 | [
"\n RDKit 3D\n\n 67 72 0 0 0 0 0 0 0 0999 V2000\n 5.4945 -0.8503 -1.9415 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4233 -0.9260 -0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4162 -1.7586 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7764 -2.8957 -2.1052 C ... |
CHEMBL2165402::en0_A3:S;A6:R;A11:S;A13:R;A15:R;A17:S;A18:S;A20:S | CHEMBL2165402 | 0 | 1 | 22,978 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.2727 -1.4596 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9537 -1.2936 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9328 -1.0464 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7311 -0.7249 -0.5805 C ... |
CHEMBL2111086::en0_A1:R;A7:S;A34:S | CHEMBL2111086 | 0 | 13 | 22,979 | [
"\n RDKit 3D\n\n 87 87 0 0 0 0 0 0 0 0999 V2000\n -4.0680 6.1601 2.1683 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6560 5.1079 3.2319 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7071 4.4844 2.5264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0188 3.6046 1.4035 C ... |
CHEMBL2178422::en0_A1:S;A8:R;A30:R | CHEMBL2178422 | 0 | 6 | 22,992 | [
"\n RDKit 3D\n\n 67 72 0 0 0 0 0 0 0 0999 V2000\n -5.4345 -1.1047 -2.0352 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2336 -0.4931 -1.4492 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3105 -1.1036 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6360 -2.3625 -0.0618 C ... |
CHEMBL2165402::en1_A3:R;A6:R;A11:S;A13:R;A15:R;A17:S;A18:S;A20:S | CHEMBL2165402 | 1 | 1 | 22,998 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.0242 -2.9784 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8144 -2.2033 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5758 -2.1234 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6071 -0.9748 -0.3009 C ... |
CHEMBL2178422::en4_A1:S;A8:R;A30:S | CHEMBL2178422 | 4 | 5 | 22,999 | [
"\n RDKit 3D\n\n 67 72 0 0 0 0 0 0 0 0999 V2000\n -1.8373 -1.6370 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1374 -1.3910 -0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4588 -0.3671 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2112 -0.9975 -2.2104 C ... |
CHEMBL2178422::en1_A1:R;A8:R;A30:R | CHEMBL2178422 | 1 | 7 | 23,004 | [
"\n RDKit 3D\n\n 67 72 0 0 0 0 0 0 0 0999 V2000\n -4.3797 1.6955 -1.4118 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5315 0.2044 -0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4911 -0.5409 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7384 -1.3228 -2.3982 C ... |
CHEMBL2165402::en3_A3:R;A6:S;A11:S;A13:R;A15:R;A17:S;A18:S;A20:S | CHEMBL2165402 | 3 | 1 | 23,011 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 3.9033 -2.8081 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8330 -2.1055 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6089 -2.0199 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7796 -0.9559 0.5666 C ... |
CHEMBL2165402::en4_A3:S;A6:R;A11:R;A13:R;A15:R;A17:S;A18:S;A20:S | CHEMBL2165402 | 4 | 1 | 23,012 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.1895 -2.0747 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7945 -1.7209 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8001 -0.9736 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4952 -0.6336 0.9830 C ... |
CHEMBL218291::en4_A7:S;A9:R;A12:R;A14:R | CHEMBL218291 | 4 | 2 | 23,013 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 5.2517 -0.1192 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3783 -0.3331 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5560 0.0565 0.7548 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6123 0.0302 1.6424 C ... |
CHEMBL220491::en0_A3:S | CHEMBL220491 | 0 | 1 | 23,015 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -1.1761 4.1258 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4323 2.8585 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2338 1.9094 -1.0694 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3747 1.0059 0.0800 C ... |
CHEMBL2181367::en2_A1:S;A3:R;A7:S;A9:S;A20:S | CHEMBL2181367 | 2 | 8 | 23,016 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 2.2274 -0.4850 -2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0632 -0.1318 -0.6590 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5151 1.4124 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0049 1.5932 -1.1141 P ... |
CHEMBL220491::en1_A3:R | CHEMBL220491 | 1 | 1 | 23,024 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -2.2607 -3.2501 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5367 -2.1001 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3109 -1.6736 -1.1762 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4279 -1.5043 0.2248 C ... |
CHEMBL220050::en0_A1:R;A13:S | CHEMBL220050 | 0 | 6 | 23,025 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.5375 -1.9662 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4135 -1.1943 -0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9793 0.4243 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6864 1.2499 -1.0937 O ... |
CHEMBL220050::en3_A1:S;A13:R | CHEMBL220050 | 3 | 6 | 23,031 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -2.7451 1.0979 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8186 0.1479 0.3694 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7268 -0.1843 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8218 0.3939 -1.7863 O ... |
CHEMBL220050::en2_A1:R;A13:R | CHEMBL220050 | 2 | 7 | 23,037 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -2.5461 3.0125 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3403 1.3083 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8622 0.7965 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4079 1.0874 1.7958 O ... |
CHEMBL220050::en1_A1:S;A13:S | CHEMBL220050 | 1 | 6 | 23,044 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -2.4678 1.0774 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9030 0.0815 -0.9979 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0891 -0.2554 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5382 -1.3412 -0.6186 O ... |
CHEMBL220808::en1_A13:R | CHEMBL220808 | 1 | 5 | 23,050 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -7.5722 -3.0737 1.4321 F 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5687 -2.3053 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9278 -0.7631 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8993 0.1820 1.1467 C ... |
CHEMBL220190::en0_A19:S;A21:S | CHEMBL220190 | 0 | 9 | 23,055 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n -9.9559 2.0087 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2082 0.4691 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0551 0.7767 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7395 1.4811 1.0560 C ... |
CHEMBL220050::en4_A1:R;A13:S | CHEMBL220050 | 4 | 7 | 23,064 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 1.9012 -3.3621 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1105 -2.0897 0.3129 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4587 -1.2951 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2534 -1.9569 1.6021 O ... |
CHEMBL220492::en1_A4:S;A5:S;A8:R;A20:R | CHEMBL220492 | 1 | 1 | 23,071 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -2.5848 -2.2540 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7804 -1.7067 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2130 -1.2343 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9081 -0.3271 -0.6330 O ... |
CHEMBL218650::en1_A1:S | CHEMBL218650 | 1 | 6 | 23,072 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -4.9838 0.3188 -1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7083 -0.2285 -0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.0001 -1.1039 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7004 -0.7049 0.8781 O ... |
CHEMBL2111110::en0_A5:S;A13:S | CHEMBL2111110 | 0 | 1 | 23,078 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -1.9896 -3.4835 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5342 -4.0766 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4278 -2.9358 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2301 -1.6216 -0.1868 C ... |
CHEMBL220808::en0_A13:S | CHEMBL220808 | 0 | 7 | 23,079 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -8.7741 1.7191 0.9235 F 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4565 0.9882 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2345 -0.1338 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8879 -0.7098 1.0027 C ... |
CHEMBL220492::en0_A4:R;A5:S;A8:R;A20:R | CHEMBL220492 | 0 | 1 | 23,086 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -3.5465 -2.6209 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0767 -1.4086 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9024 -0.7406 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5950 -1.1895 -1.0182 O ... |
CHEMBL220492::en2_A4:R;A5:R;A8:R;A20:R | CHEMBL220492 | 2 | 1 | 23,087 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 2.4352 -0.6979 -2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7333 -0.8581 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2933 -0.6144 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2343 0.4513 -0.0022 O ... |
CHEMBL220492::en3_A4:S;A5:R;A8:R;A20:R | CHEMBL220492 | 3 | 1 | 23,088 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 4.1297 0.8358 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7656 1.0320 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6238 2.7635 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9974 0.6022 -1.1178 O ... |
CHEMBL220492::en4_A4:R;A5:S;A8:S;A20:R | CHEMBL220492 | 4 | 1 | 23,089 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 4.3407 -0.6393 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9784 -1.2828 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7413 -1.7505 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2070 0.0350 -0.3544 O ... |
CHEMBL2181367::en1_A1:R;A3:S;A7:S;A9:S;A20:S | CHEMBL2181367 | 1 | 10 | 23,090 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 4.3250 1.3157 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1160 0.7472 0.8840 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0015 1.5445 0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6304 1.0844 0.9505 P ... |
CHEMBL2216863::en1_A7:R | CHEMBL2216863 | 1 | 3 | 23,100 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -4.2071 -2.8613 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6666 -2.8982 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8388 -3.5923 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0965 -3.1159 -1.7789 S ... |
CHEMBL220190::en2_A19:S;A21:R | CHEMBL220190 | 2 | 10 | 23,103 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n -7.3980 1.6410 -2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4001 0.0622 -2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1304 0.3288 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1039 -1.0962 0.0065 C ... |
CHEMBL2181367::en4_A1:S;A3:S;A7:R;A9:S;A20:S | CHEMBL2181367 | 4 | 10 | 23,113 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 3.5011 0.3595 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3408 -0.6628 -0.9144 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6037 0.0818 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4716 1.1490 -0.0610 P ... |
CHEMBL2111086::en1_A1:S;A7:S;A34:S | CHEMBL2111086 | 1 | 13 | 23,123 | [
"\n RDKit 3D\n\n 87 87 0 0 0 0 0 0 0 0999 V2000\n -4.8395 7.3226 -0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9309 6.1712 -1.1010 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.6380 4.9090 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0766 4.5991 -0.4636 C ... |
CHEMBL2216863::en0_A7:S | CHEMBL2216863 | 0 | 2 | 23,136 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 1.3865 3.8561 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7519 2.8614 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6888 3.3839 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8361 2.1871 0.7061 S ... |
CHEMBL220190::en1_A19:R;A21:S | CHEMBL220190 | 1 | 13 | 23,138 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n -7.7372 1.4773 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5330 1.5067 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1145 0.8835 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1015 1.5521 1.6222 C ... |
CHEMBL220360::en0_A1:S;A19:R | CHEMBL220360 | 0 | 6 | 23,151 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -1.5764 2.3937 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6949 1.2499 -0.9987 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3282 0.7812 -1.8144 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4957 0.1665 -1.2770 C ... |
CHEMBL220190::en3_A19:R;A21:R | CHEMBL220190 | 3 | 13 | 23,157 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n 7.9906 -1.7505 2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8810 -1.0335 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0388 0.0964 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2630 -0.7089 0.2367 C ... |
CHEMBL218427::en0_A31:R | CHEMBL218427 | 0 | 20 | 23,170 | [
"\n RDKit 3D\n\n100103 0 0 0 0 0 0 0 0999 V2000\n 10.2275 0.4114 2.9569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0268 0.1540 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8622 1.0832 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6823 0.9915 -0.6702 C ... |
CHEMBL2165402::en2_A3:S;A6:S;A11:S;A13:R;A15:R;A17:S;A18:S;A20:S | CHEMBL2165402 | 2 | 1 | 23,190 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -2.3411 0.4640 2.8205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8094 -0.2565 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5743 0.0303 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3951 -0.8026 -0.2348 C ... |
CHEMBL2216870::en0_A2:S | CHEMBL2216870 | 0 | 4 | 23,191 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -1.1428 2.2842 2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0012 2.1890 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 1.0321 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5259 1.1618 0.3981 N ... |
CHEMBL220360::en1_A1:R;A19:R | CHEMBL220360 | 1 | 7 | 23,195 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -1.6521 -2.3520 2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1481 -1.1327 1.8597 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1362 -0.9757 1.1270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1522 -0.0435 1.2113 C ... |
CHEMBL2181367::en0_A1:S;A3:S;A7:S;A9:S;A20:S | CHEMBL2181367 | 0 | 12 | 23,202 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -0.3603 1.2800 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8847 0.7821 -1.6196 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5500 0.0199 -2.6315 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0680 -1.4748 -2.2632 P ... |
CHEMBL2216870::en1_A2:R | CHEMBL2216870 | 1 | 4 | 23,214 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n 0.5080 -0.9542 3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7509 0.1224 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7003 0.1092 0.7735 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8732 -0.7544 0.3137 N ... |
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