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 |
|---|---|---|---|---|---|
CHEMBL161::en4_A7:R;A29:R | CHEMBL161 | 4 | 6 | 7,808 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -7.8359 2.3968 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4242 2.0000 -1.8643 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3687 1.3492 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1537 0.9985 -0.3103 C ... |
CHEMBL1615439::en2_A1:R;A2:R | CHEMBL1615439 | 2 | 1 | 7,814 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -0.8364 1.7017 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9690 0.3012 0.2647 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0721 -0.6627 -0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4779 -0.3795 -0.1595 C ... |
CHEMBL161::en1_A7:S;A29:R | CHEMBL161 | 1 | 5 | 7,815 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.4641 0.4772 3.4239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2183 0.0364 2.3048 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3384 -0.0579 1.3098 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8545 -0.2879 0.1173 C ... |
CHEMBL1615439::en3_A1:S;A2:R | CHEMBL1615439 | 3 | 1 | 7,820 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -1.1356 -1.0952 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2802 -1.0476 -0.4183 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0136 -1.2709 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3752 -0.5815 0.1401 C ... |
CHEMBL1608183::en0_A7:S;A11:R;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1608183 | 0 | 1 | 7,821 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 6.6933 1.6676 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0614 0.3654 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1842 -0.5933 -1.2704 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3986 1.0405 -0.0582 O ... |
CHEMBL1614658::en3_A5:R;A6:R | CHEMBL1614658 | 3 | 3 | 7,822 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 4.8978 1.9766 -1.2726 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5401 0.6063 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2840 -0.0399 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3137 0.6973 -0.8034 O ... |
CHEMBL1614652::en0_A18:S | CHEMBL1614652 | 0 | 9 | 7,825 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.9799 0.0873 -1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7089 0.2561 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0486 -0.0876 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4871 -1.1877 -1.4291 C ... |
CHEMBL1618318::en0_A10:S | CHEMBL1618318 | 0 | 1 | 7,834 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 4.5161 -1.5087 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0850 -0.8273 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7785 -0.3659 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9447 -0.9605 -1.6197 C ... |
CHEMBL1616411::en0_A13:R | CHEMBL1616411 | 0 | 5 | 7,835 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -7.0903 0.2271 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3068 0.8810 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5018 1.6466 1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3024 1.6691 -0.0270 C ... |
CHEMBL1616411::en1_A13:S | CHEMBL1616411 | 1 | 5 | 7,840 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -7.0813 1.2308 1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2490 1.3930 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4565 1.9805 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1645 1.6876 -0.7297 C ... |
CHEMBL1618318::en1_A10:R | CHEMBL1618318 | 1 | 1 | 7,845 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 4.8839 1.2488 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1356 -0.0653 1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8893 0.2257 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4154 1.2875 0.1636 C ... |
CHEMBL161::en3_A7:S;A29:S | CHEMBL161 | 3 | 11 | 7,846 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -6.5091 1.1554 -3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3808 0.9254 -2.3611 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1648 0.8160 -2.9642 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0386 0.6772 -2.2462 C ... |
CHEMBL160629::en3_A5:R;A7:R;A11:S;A12:R;A23:R;A25:S | CHEMBL160629 | 3 | 2 | 7,857 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 5.7276 0.2224 -2.9204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8936 0.9033 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9694 0.3241 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2794 -0.4151 -0.6274 C ... |
CHEMBL159::en3_A2:R;A5:S;A19:R;A34:S;A35:R;A41:R;A46:R;A55:S;A56:R | CHEMBL159 | 3 | 2 | 7,859 | [
"\n RDKit 3D\n\n117125 0 0 0 0 0 0 0 0999 V2000\n 2.6649 5.2472 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5686 4.4950 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3881 3.2101 1.1169 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4508 2.7456 2.0604 O ... |
CHEMBL1619::en0_A11:S;A13:S;A15:S | CHEMBL1619 | 0 | 2 | 7,861 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.6688 -0.4878 -0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4844 -0.7056 -0.0087 C 0 0 0 0 0 3 0 0 0 0 0 0\n 3.1459 -1.4074 0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9796 -1.4644 1.2924 C ... |
CHEMBL159::en0_A2:S;A5:R;A19:R;A34:S;A35:R;A41:R;A46:R;A55:S;A56:R | CHEMBL159 | 0 | 2 | 7,863 | [
"\n RDKit 3D\n\n117125 0 0 0 0 0 0 0 0999 V2000\n -7.3531 -4.2582 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0074 -3.0922 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5525 -2.7133 -0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2219 -3.7606 -1.0179 O ... |
CHEMBL1619::en1_A11:R;A13:S;A15:S | CHEMBL1619 | 1 | 2 | 7,865 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.6306 0.7103 -0.9144 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3967 0.6604 -0.6545 C 0 0 0 0 0 3 0 0 0 0 0 0\n 2.7773 1.7281 -1.4650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5620 1.8441 -1.3113 C ... |
CHEMBL159::en1_A2:R;A5:R;A19:R;A34:S;A35:R;A41:R;A46:R;A55:S;A56:R | CHEMBL159 | 1 | 2 | 7,867 | [
"\n RDKit 3D\n\n117125 0 0 0 0 0 0 0 0999 V2000\n -8.4405 -1.4746 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5960 -0.3502 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3201 -0.0766 0.9441 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.6053 1.1452 1.1591 O ... |
CHEMBL1608183::en2_A7:S;A11:S;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1608183 | 2 | 1 | 7,869 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 4.5810 -0.7058 2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1206 0.4690 2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6123 1.7223 2.9478 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1327 0.5719 1.7864 O ... |
CHEMBL1619::en4_A11:S;A13:S;A15:R | CHEMBL1619 | 4 | 2 | 7,870 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 5.0874 -0.1092 0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0328 0.0894 0.3234 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.0655 1.4385 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0267 1.7980 -0.9635 C ... |
CHEMBL1608183::en1_A7:R;A11:R;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1608183 | 1 | 1 | 7,872 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 6.6596 -0.2368 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7011 -0.3464 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3109 -1.0477 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3894 1.0995 -0.3266 O ... |
CHEMBL159::en2_A2:S;A5:S;A19:R;A34:S;A35:R;A41:R;A46:R;A55:S;A56:R | CHEMBL159 | 2 | 2 | 7,873 | [
"\n RDKit 3D\n\n117125 0 0 0 0 0 0 0 0999 V2000\n -6.0180 -3.7441 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1554 -2.9886 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9387 -2.6790 -1.9209 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4405 -4.0142 -2.3210 O ... |
CHEMBL1619::en2_A11:S;A13:R;A15:S | CHEMBL1619 | 2 | 2 | 7,875 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.8859 -0.2622 -1.2203 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0236 -0.2745 -0.1905 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.4199 0.2411 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5770 0.3813 1.9687 C ... |
CHEMBL1608183::en3_A7:R;A11:S;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1608183 | 3 | 1 | 7,877 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -6.7009 -1.9692 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4528 -1.6896 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3794 -2.0521 -0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6098 -0.3346 0.0066 O ... |
CHEMBL1608183::en4_A7:S;A11:R;A12:R;A21:S;A23:S;A25:R;A28:S | CHEMBL1608183 | 4 | 1 | 7,878 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 6.7737 0.6908 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6660 -0.1655 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1121 0.4381 -1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4133 -1.0703 -0.0186 O ... |
CHEMBL1619::en3_A11:R;A13:R;A15:S | CHEMBL1619 | 3 | 2 | 7,879 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -5.0252 0.2848 -1.4641 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7961 -0.3173 -0.7898 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.6107 -1.4008 -0.5286 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4068 -1.8400 0.0357 C ... |
CHEMBL1614655::en1_A4:S;A8:R;A11:R;A12:R;A15:R;A17:S;A20:S;A22:S;A24:S | CHEMBL1614655 | 1 | 1 | 7,881 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 7.0151 -0.3022 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8890 0.4051 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6241 -0.1821 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4879 0.6953 -0.4699 C ... |
CHEMBL1615357::en0_A8:R;A11:R;A12:R;A17:R;A21:R;A23:R;A26:S | CHEMBL1615357 | 0 | 1 | 7,882 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -7.2763 0.9706 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9643 0.0008 -1.6640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1574 -1.0851 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2725 0.0580 -0.3435 C ... |
CHEMBL1614655::en0_A4:R;A8:R;A11:R;A12:R;A15:R;A17:S;A20:S;A22:S;A24:S | CHEMBL1614655 | 0 | 1 | 7,883 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 5.3499 2.1363 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4502 0.8193 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0709 -0.3323 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2609 -1.5342 -0.8684 C ... |
CHEMBL1614655::en3_A4:S;A8:S;A11:R;A12:R;A15:R;A17:S;A20:S;A22:S;A24:S | CHEMBL1614655 | 3 | 1 | 7,884 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 6.1198 -0.5017 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1492 -1.0245 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3581 0.1985 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9541 0.2439 0.4964 C ... |
CHEMBL1614655::en4_A4:R;A8:R;A11:S;A12:R;A15:R;A17:S;A20:S;A22:S;A24:S | CHEMBL1614655 | 4 | 1 | 7,885 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 4.1969 2.7170 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0728 1.2976 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1046 0.1992 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8985 -0.0584 0.2794 C ... |
CHEMBL162243::en0_A2:S;A6:S | CHEMBL162243 | 0 | 2 | 7,886 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -0.8951 1.4048 -3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9942 1.2739 -2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6299 1.7073 -0.7102 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9894 2.9533 -0.5307 O ... |
CHEMBL1615357::en2_A8:R;A11:S;A12:R;A17:R;A21:R;A23:R;A26:S | CHEMBL1615357 | 2 | 2 | 7,888 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -7.6015 -0.0672 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9776 -1.3002 0.3306 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8800 -1.3994 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5524 -0.7717 -0.2046 C ... |
CHEMBL1616951::en0_A1:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1616951 | 0 | 1 | 7,890 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.4942 1.5725 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0513 0.0858 -0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6732 0.3168 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1122 0.3103 -1.4066 C ... |
CHEMBL1616951::en1_A1:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1616951 | 1 | 1 | 7,891 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.8620 -0.9943 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0590 -0.4947 0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2893 -1.0317 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6969 -1.1704 -1.3803 C ... |
CHEMBL1616951::en2_A1:R;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1616951 | 2 | 1 | 7,892 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.9816 -1.9761 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9343 -0.7144 0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5618 -0.4179 1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9648 -0.7869 1.9021 C ... |
CHEMBL1616951::en4_A1:R;A10:R;A11:R;A14:R;A16:R;A19:S | CHEMBL1616951 | 4 | 1 | 7,893 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.5962 -1.3741 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9785 -0.8011 0.1912 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4982 -1.2371 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9133 -1.0614 1.6367 C ... |
CHEMBL1622::en0_A17:R | CHEMBL1622 | 0 | 6 | 7,894 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 9.9897 -0.7230 0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7471 -1.0220 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2177 -1.9607 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9448 -2.1896 0.0760 C ... |
CHEMBL1627201::en0_A1:S | CHEMBL1627201 | 0 | 1 | 7,900 | [
"\n RDKit 3D\n\n 21 20 0 0 0 0 0 0 0 0999 V2000\n 3.6367 0.9598 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5864 -0.4914 0.8757 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8932 -1.5329 0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1621 0.3699 0.0621 C ... |
CHEMBL1616951::en3_A1:S;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1616951 | 3 | 1 | 7,901 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.7726 -1.9921 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1559 -0.7885 -0.0958 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8879 -0.1312 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1949 1.3056 -1.4167 C ... |
CHEMBL1622::en1_A17:S | CHEMBL1622 | 1 | 5 | 7,902 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 9.7549 0.4511 -1.4560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5090 0.0598 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8289 0.3905 -2.3492 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5411 0.2109 -2.3639 C ... |
CHEMBL1627201::en1_A1:R | CHEMBL1627201 | 1 | 2 | 7,907 | [
"\n RDKit 3D\n\n 21 20 0 0 0 0 0 0 0 0999 V2000\n -3.9190 0.5628 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4954 -0.8901 -0.5183 S 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0865 -0.5883 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0847 0.2502 0.4039 C ... |
CHEMBL1624::en0_A1:R | CHEMBL1624 | 0 | 2 | 7,909 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -5.7875 -0.5815 -0.9426 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3745 -0.2539 -0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3137 -1.0784 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8422 -0.5675 -0.1441 C ... |
CHEMBL1624::en1_A1:S | CHEMBL1624 | 1 | 2 | 7,911 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -3.7358 1.3001 -0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0185 0.3230 0.3213 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9783 -0.9790 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5173 -1.5382 -0.2841 C ... |
CHEMBL162243::en1_A2:R;A6:S | CHEMBL162243 | 1 | 2 | 7,913 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -3.0092 3.4979 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6723 2.4259 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8326 1.4107 -0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8234 1.8097 -1.5273 O ... |
CHEMBL162243::en3_A2:R;A6:R | CHEMBL162243 | 3 | 2 | 7,915 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.2074 -1.7280 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2223 -1.0770 2.8501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5499 -1.0457 1.3579 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8166 -0.7568 1.1011 O ... |
CHEMBL1614655::en2_A4:R;A8:S;A11:R;A12:R;A15:R;A17:S;A20:S;A22:S;A24:S | CHEMBL1614655 | 2 | 1 | 7,917 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 5.9182 0.9002 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2548 -0.4862 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4524 -1.5145 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1440 -1.5919 0.8262 C ... |
CHEMBL1618018::en0_A2:S;A5:R;A7:R;A11:R | CHEMBL1618018 | 0 | 2 | 7,918 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.7560 0.3599 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3464 0.1332 -0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2837 0.4989 0.9602 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5421 -0.9388 1.5175 C ... |
CHEMBL1626::en3_A5:S;A9:S | CHEMBL1626 | 3 | 4 | 7,920 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 2.1601 -0.9291 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7785 -0.8337 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2426 -0.6786 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8303 0.7072 0.6313 C ... |
CHEMBL162243::en2_A2:S;A6:R | CHEMBL162243 | 2 | 2 | 7,924 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -1.7337 -2.6724 -2.9863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3143 -1.5520 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3035 -1.4669 -0.6623 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5437 -1.5745 -0.1830 O ... |
CHEMBL1615357::en4_A8:R;A11:R;A12:S;A17:R;A21:R;A23:R;A26:S | CHEMBL1615357 | 4 | 3 | 7,926 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 6.8793 1.7239 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7747 0.7158 0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4837 -0.3385 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4725 0.7349 0.2219 C ... |
CHEMBL1628569::en0_A11:S | CHEMBL1628569 | 0 | 2 | 7,929 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.3701 -2.1456 1.5389 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5779 -2.1278 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9241 -2.8025 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6660 -0.5377 0.1259 C ... |
CHEMBL1626::en0_A5:R;A9:R | CHEMBL1626 | 0 | 2 | 7,931 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 4.1010 1.1872 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3050 0.3671 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2340 -0.5723 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4658 -1.8210 -0.5581 C ... |
CHEMBL1628569::en1_A11:R | CHEMBL1628569 | 1 | 2 | 7,933 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.1004 -0.2544 2.3990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3286 0.2320 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6151 1.2972 2.1486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5126 0.0422 0.2523 C ... |
CHEMBL1626::en1_A5:S;A9:R | CHEMBL1626 | 1 | 2 | 7,935 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 4.3719 0.6707 2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8943 -0.3135 1.2274 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8766 -0.4775 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9839 0.6436 -0.8116 C ... |
CHEMBL1626::en2_A5:R;A9:S | CHEMBL1626 | 2 | 3 | 7,937 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -5.0470 -1.3353 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3859 -0.6682 -0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3431 0.3622 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3902 1.3548 -1.5312 C ... |
CHEMBL1619785::en0_A4:R;A5:R;A9:R;A20:R;A24:S | CHEMBL1619785 | 0 | 5 | 7,940 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -0.0999 -1.4564 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5907 -0.5838 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5138 -0.9774 2.8638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6481 0.5687 2.5894 S ... |
CHEMBL1619785::en1_A4:S;A5:R;A9:R;A20:R;A24:S | CHEMBL1619785 | 1 | 5 | 7,945 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 2.2975 1.4504 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3199 0.1702 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2536 -0.3875 -3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2049 1.1633 -1.6056 S ... |
CHEMBL1615357::en1_A8:S;A11:R;A12:R;A17:R;A21:R;A23:R;A26:S | CHEMBL1615357 | 1 | 1 | 7,950 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 7.1423 1.7772 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4284 1.2110 -0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2543 1.4341 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8634 0.1230 -0.7886 C ... |
CHEMBL1615357::en3_A8:S;A11:S;A12:R;A17:R;A21:R;A23:R;A26:S | CHEMBL1615357 | 3 | 1 | 7,951 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 7.7558 1.4201 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0827 0.7224 -0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9615 0.1816 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0404 0.1399 -0.6092 C ... |
CHEMBL1630563::en0_A10:R | CHEMBL1630563 | 0 | 3 | 7,952 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.2350 3.4061 -1.7706 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8899 3.0623 -0.4831 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8970 4.1542 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4114 1.9335 -0.0971 C ... |
CHEMBL1621597::en0_A5:S;A8:R;A10:R;A14:S | CHEMBL1621597 | 0 | 2 | 7,955 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -3.5673 2.9147 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1262 1.6633 1.3670 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.0552 2.2342 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0046 -1.2278 -0.1638 N ... |
CHEMBL1621597::en1_A5:S;A8:R;A10:R;A14:S | CHEMBL1621597 | 1 | 2 | 7,957 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -5.6317 -1.8815 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4819 -1.6577 -0.5770 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.9569 -0.1295 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4878 0.1706 0.1197 N ... |
CHEMBL1627367::en0_A1:S;A4:S;A14:S;A15:S;A17:S;A19:R | CHEMBL1627367 | 0 | 1 | 7,959 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.1810 1.4606 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2114 -0.1950 0.5518 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5875 -0.9022 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0222 -0.8188 1.6262 C ... |
CHEMBL1627367::en2_A1:S;A4:R;A14:S;A15:S;A17:S;A19:R | CHEMBL1627367 | 2 | 1 | 7,960 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.3607 1.2971 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1853 -0.3959 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3743 -0.9258 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1615 -1.2770 1.3661 C ... |
CHEMBL1627367::en1_A1:R;A4:S;A14:S;A15:S;A17:S;A19:R | CHEMBL1627367 | 1 | 1 | 7,961 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.7140 -1.7669 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2690 -0.9428 0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2491 -1.3371 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2105 -1.6299 0.4293 C ... |
CHEMBL1627367::en3_A1:R;A4:R;A14:S;A15:S;A17:S;A19:R | CHEMBL1627367 | 3 | 1 | 7,962 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.2960 -1.5557 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3080 -0.8393 -0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8037 -1.3466 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2013 -1.5183 0.7286 C ... |
CHEMBL1618018::en1_A2:R;A5:S;A7:S;A11:R | CHEMBL1618018 | 1 | 3 | 7,963 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.6792 0.6937 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2923 0.0800 -0.9201 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2995 -0.5744 0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3882 0.3214 1.4581 C ... |
CHEMBL1627367::en4_A1:S;A4:S;A14:R;A15:S;A17:S;A19:R | CHEMBL1627367 | 4 | 1 | 7,966 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -2.2234 1.3902 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1986 0.6624 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4390 1.8244 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1513 1.7561 0.8147 C ... |
CHEMBL1628161::en3_A2:S;A6:S;A7:S;A17:R;A18:R;A22:S | CHEMBL1628161 | 3 | 1 | 7,967 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.7195 0.2342 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6539 -0.2068 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4745 -0.1743 0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4426 0.7420 1.6406 O ... |
CHEMBL1628161::en0_A2:R;A6:R;A7:S;A17:R;A18:R;A22:S | CHEMBL1628161 | 0 | 1 | 7,968 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.3797 0.0793 2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5704 -0.6095 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7451 -1.0749 0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5006 -1.9291 -0.2557 O ... |
CHEMBL1628161::en4_A2:R;A6:R;A7:R;A17:R;A18:R;A22:S | CHEMBL1628161 | 4 | 1 | 7,969 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.9776 0.1631 2.5442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7076 -0.2313 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5736 -0.3024 0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5788 0.3262 -0.5565 O ... |
CHEMBL1619785::en4_A4:R;A5:R;A9:S;A20:R;A24:S | CHEMBL1619785 | 4 | 6 | 7,970 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -2.9055 2.1960 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8518 2.6594 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2974 4.2505 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0731 2.9880 -1.0774 S ... |
CHEMBL1628161::en2_A2:R;A6:S;A7:S;A17:R;A18:R;A22:S | CHEMBL1628161 | 2 | 1 | 7,976 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -1.6083 3.0590 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0594 1.8481 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7430 0.8452 -0.1906 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8365 0.6780 -0.9662 O ... |
CHEMBL1619785::en3_A4:S;A5:S;A9:R;A20:R;A24:S | CHEMBL1619785 | 3 | 4 | 7,977 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 1.2249 -2.3828 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2754 -2.2681 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6066 -3.2342 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6217 -0.6637 -0.1751 S ... |
CHEMBL1630563::en1_A10:S | CHEMBL1630563 | 1 | 4 | 7,981 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 8.5373 0.5396 1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2348 -0.1295 0.7994 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9758 -0.1870 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9702 -0.2186 0.6281 C ... |
CHEMBL1619785::en2_A4:R;A5:S;A9:R;A20:R;A24:S | CHEMBL1619785 | 2 | 3 | 7,985 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 1.2149 -2.4126 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5025 -2.6248 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8156 -3.1736 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1636 -3.2660 0.4098 S ... |
CHEMBL1621597::en2_A5:R;A8:S;A10:S;A14:S | CHEMBL1621597 | 2 | 2 | 7,988 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -5.1235 -0.3744 2.6643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3671 -0.4885 1.3313 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.9030 0.9549 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2169 0.1113 0.5018 N ... |
CHEMBL1628161::en1_A2:S;A6:R;A7:S;A17:R;A18:R;A22:S | CHEMBL1628161 | 1 | 1 | 7,990 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.4889 -1.3479 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5280 -0.9162 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5320 0.1088 0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0422 1.3053 0.8212 O ... |
CHEMBL1617::en4_A2:R;A6:R;A40:S;A42:S;A44:S;A46:S;A48:S;A50:R;A55:R | CHEMBL1617 | 4 | 1 | 7,991 | [
"\n RDKit 3D\n\n108113 0 0 0 0 0 0 0 0999 V2000\n -4.6317 -5.0330 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9838 -4.8667 -0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4874 -3.3104 -0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1186 -3.1395 -1.2290 C ... |
CHEMBL1617::en0_A2:R;A6:R;A40:R;A42:S;A44:R;A46:S;A48:R;A50:R;A55:R | CHEMBL1617 | 0 | 1 | 7,992 | [
"\n RDKit 3D\n\n108113 0 0 0 0 0 0 0 0999 V2000\n -3.2657 -5.3913 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4280 -4.2446 1.2636 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2224 -3.7228 -0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7287 -3.9862 -0.5857 C ... |
CHEMBL1617::en1_A2:S;A6:R;A40:R;A42:R;A44:R;A46:S;A48:R;A50:R;A55:R | CHEMBL1617 | 1 | 1 | 7,993 | [
"\n RDKit 3D\n\n108113 0 0 0 0 0 0 0 0999 V2000\n -3.6069 -1.7600 -2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9575 -1.6162 -0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9383 -2.4869 0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6059 -3.2984 -0.1653 C ... |
CHEMBL1630001::en1_A1:R;A3:R;A5:S;A8:S;A12:R;A21:S | CHEMBL1630001 | 1 | 6 | 7,994 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -1.3049 -3.7440 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5023 -2.5015 1.4055 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8207 -2.0511 1.5700 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5606 -1.2976 2.2266 C ... |
CHEMBL1617::en2_A2:R;A6:R;A40:S;A42:S;A44:S;A46:R;A48:S;A50:R;A55:S | CHEMBL1617 | 2 | 1 | 8,000 | [
"\n RDKit 3D\n\n108113 0 0 0 0 0 0 0 0999 V2000\n -2.4717 5.3011 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6717 3.9301 -0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8487 3.0887 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6722 2.9739 1.6060 C ... |
CHEMBL1631107::en1_A7:S;A18:R;A29:R | CHEMBL1631107 | 1 | 2 | 8,001 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n 5.9293 -2.2948 -2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1183 -1.2480 -2.0336 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9091 -0.5684 -1.6962 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8873 0.5300 -1.1110 C ... |
CHEMBL1630001::en0_A1:S;A3:R;A5:S;A8:S;A12:R;A21:S | CHEMBL1630001 | 0 | 5 | 8,003 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -1.9593 0.1970 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5283 0.9961 -0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1711 2.3978 -1.0829 F 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0949 1.4921 -0.6728 C ... |
CHEMBL1630001::en3_A1:R;A3:S;A5:S;A8:S;A12:R;A21:S | CHEMBL1630001 | 3 | 5 | 8,008 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.1018 -0.3712 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9365 -0.5501 -1.6984 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0443 -1.4778 -0.9308 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3646 -0.3464 -2.2329 C ... |
CHEMBL1630001::en2_A1:S;A3:S;A5:S;A8:S;A12:R;A21:S | CHEMBL1630001 | 2 | 4 | 8,013 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -2.8595 1.1914 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9148 1.3315 -0.7730 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9305 2.9313 -0.5892 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3084 1.1363 -0.8959 C ... |
CHEMBL1631107::en0_A7:R;A22:S;A29:R | CHEMBL1631107 | 0 | 3 | 8,017 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -8.9870 -1.3571 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6995 -0.8169 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5899 -1.3884 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3429 -0.9088 0.1969 C ... |
CHEMBL1628385::en0_A1:R;A5:S;A7:S;A9:S;A10:R;A11:S;A28:S;A29:R;A33:S;A36:S | CHEMBL1628385 | 0 | 20 | 8,020 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n -3.6210 -2.6410 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6003 -1.3173 -0.9786 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3315 0.2097 -2.9045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2104 -1.6982 -1.7962 S ... |
CHEMBL1631107::en2_A7:R;A29:S | CHEMBL1631107 | 2 | 4 | 8,040 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 4.7318 -1.4812 4.1467 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6098 -1.2961 3.1431 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8325 -0.7076 2.0784 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4740 -0.3248 1.0038 C ... |
CHEMBL1631221::en2_A5:R;A7:S;A10:R;A12:S | CHEMBL1631221 | 2 | 1 | 8,044 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.8364 -0.1187 0.9627 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6784 -0.1978 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4883 -0.2476 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2866 -0.2088 -1.2669 C ... |
CHEMBL1631221::en0_A5:R;A7:R;A10:R;A12:S | CHEMBL1631221 | 0 | 1 | 8,045 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.6596 1.3860 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5447 0.6380 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9935 -0.0937 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8665 -0.6400 0.5187 C ... |
CHEMBL1630001::en4_A1:S;A3:R;A5:R;A8:S;A12:R;A21:S | CHEMBL1630001 | 4 | 5 | 8,046 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -2.1130 2.0031 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3850 0.6287 1.3886 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7126 0.8830 2.7279 F 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2661 0.7520 1.3219 C ... |
CHEMBL1631723::en1_A16:R | CHEMBL1631723 | 1 | 3 | 8,051 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -0.8215 3.1711 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3085 1.8662 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0387 2.4155 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5911 1.9953 0.7167 O ... |
CHEMBL1631107::en3_A7:S;A22:R;A29:S | CHEMBL1631107 | 3 | 2 | 8,054 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n 4.3112 -0.8524 -3.0085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1969 -0.3544 -1.9707 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4688 0.2613 -0.9066 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1066 0.9166 0.0208 C ... |
CHEMBL1631221::en4_A5:R;A7:R;A10:S;A12:S | CHEMBL1631221 | 4 | 1 | 8,056 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.6473 0.8105 1.1103 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5301 0.1812 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4754 -0.8318 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3274 -1.2135 -0.3958 C ... |
CHEMBL1615438::en3_A1:R;A4:S;A7:S;A21:R | CHEMBL1615438 | 3 | 2 | 8,057 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.2298 0.4573 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6681 0.9149 1.0116 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0987 1.1780 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6116 0.6701 -0.3889 N ... |
CHEMBL1631107::en4_A7:R;A29:R | CHEMBL1631107 | 4 | 4 | 8,059 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 3.5840 -0.5830 3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7947 -0.3044 1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1519 -0.0637 1.4378 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5187 0.2022 0.2261 C ... |
CHEMBL1631723::en3_A16:R | CHEMBL1631723 | 3 | 4 | 8,063 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 0.2550 -1.9642 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7070 -1.0731 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8930 -0.6089 2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7962 -1.4124 0.1461 O ... |
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