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 |
|---|---|---|---|---|---|
CHEMBL2105940::en3_A7:S;A28:S | CHEMBL2105940 | 3 | 2 | 17,690 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.9684 2.2038 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5728 0.9488 -0.9207 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6970 0.7591 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0638 -0.2501 0.7786 C ... |
CHEMBL2105940::en2_A7:R;A28:S | CHEMBL2105940 | 2 | 3 | 17,692 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.8219 -1.8571 3.8811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5094 -1.8364 2.7254 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5320 -1.4273 1.7529 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9807 -1.1650 0.5607 C ... |
CHEMBL2105887::en0_A11:R;A14:S;A18:R;A23:R;A25:S;A32:S | CHEMBL2105887 | 0 | 1 | 17,695 | [
"\n RDKit 3D\n\n 86 92 0 0 0 0 0 0 0 0999 V2000\n 8.1925 -0.8792 2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4709 -1.1712 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1182 -1.1779 0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2643 -1.2532 -0.7052 C ... |
CHEMBL2105887::en1_A11:S;A14:S;A18:R;A23:R;A25:S;A32:S | CHEMBL2105887 | 1 | 1 | 17,696 | [
"\n RDKit 3D\n\n 86 92 0 0 0 0 0 0 0 0999 V2000\n 8.0305 -0.5673 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1034 -1.5782 2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3871 -2.6885 1.9869 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3981 -3.2654 1.3283 C ... |
CHEMBL2105926::en2_A16:R;A18:R;A26:S | CHEMBL2105926 | 2 | 6 | 17,697 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 1.7013 2.4536 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6586 1.4278 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7575 1.5910 -0.7237 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9114 0.7012 -0.6028 C ... |
CHEMBL2105863::en4_A3:S;A5:S;A7:S;A8:S;A10:R;A18:R;A20:S;A22:R;A25:S;A27:R;A31:R | CHEMBL2105863 | 4 | 3 | 17,703 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 1.9447 6.2492 -3.7993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0473 5.3502 -2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9684 4.0528 -2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0165 3.3198 -1.1528 C ... |
CHEMBL2105750::en0_A2:S;A4:S;A8:S;A10:S;A34:R | CHEMBL2105750 | 0 | 12 | 17,706 | [
"\n RDKit 3D\n\n110116 0 0 0 0 0 0 0 0999 V2000\n -4.8077 2.0103 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7074 3.1341 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2367 4.1613 0.7699 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7353 3.5380 -0.5467 C ... |
CHEMBL2105940::en4_A7:R;A28:R | CHEMBL2105940 | 4 | 5 | 17,718 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.4531 -3.0744 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4341 -2.4016 1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5602 -1.1613 0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7567 -0.2872 0.1785 C ... |
CHEMBL2105863::en1_A3:R;A5:R;A7:R;A8:R;A10:R;A18:R;A20:S;A22:S;A25:S;A27:S;A31:R | CHEMBL2105863 | 1 | 3 | 17,723 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 1.8915 4.9763 -3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3087 3.7749 -2.7597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7024 2.6340 -3.0462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0715 1.6005 -1.9377 C ... |
CHEMBL2105945::en0_A4:S;A5:S;A7:S;A9:R;A13:R | CHEMBL2105945 | 0 | 1 | 17,726 | [
"\n RDKit 3D\n\n 40 39 0 0 0 0 0 0 0 0999 V2000\n -1.4956 -3.2682 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3064 -2.0165 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8490 -1.3431 -2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4222 -1.0986 -0.6044 N ... |
CHEMBL2105926::en4_A16:R;A18:S;A26:R | CHEMBL2105926 | 4 | 4 | 17,727 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 3.0723 0.3744 -2.6561 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6862 -0.0935 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0750 0.2098 -1.3391 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8302 -0.0909 -0.1726 C ... |
CHEMBL2105887::en3_A11:S;A14:R;A18:R;A23:R;A25:S;A32:S | CHEMBL2105887 | 3 | 3 | 17,731 | [
"\n RDKit 3D\n\n 86 92 0 0 0 0 0 0 0 0999 V2000\n -4.2624 3.3180 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5570 1.7860 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7586 1.4482 -1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7941 0.1874 -0.7980 C ... |
CHEMBL2105953::en0_A7:R;A25:R | CHEMBL2105953 | 0 | 5 | 17,734 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.1572 -1.7129 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0397 -1.4291 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0399 -1.3337 0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9337 -1.1171 0.2522 C ... |
CHEMBL2105774::en1_A27:R;A31:R;A32:S;A41:R;A43:R;A44:R;A47:S | CHEMBL2105774 | 1 | 20 | 17,739 | [
"\n RDKit 3D\n\n113116 0 0 0 0 0 0 0 0999 V2000\n 9.0522 2.2153 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6273 2.2840 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4980 1.2233 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6120 0.4805 0.0479 C ... |
CHEMBL2105774::en0_A27:S;A31:R;A32:S;A41:R;A43:R;A44:R;A47:S | CHEMBL2105774 | 0 | 20 | 17,759 | [
"\n RDKit 3D\n\n113116 0 0 0 0 0 0 0 0999 V2000\n 9.4335 1.6265 3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7849 1.4907 2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7442 0.5132 2.9259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2709 -0.8850 2.4974 C ... |
CHEMBL2105887::en4_A11:R;A14:S;A18:S;A23:R;A25:S;A32:S | CHEMBL2105887 | 4 | 3 | 17,779 | [
"\n RDKit 3D\n\n 86 92 0 0 0 0 0 0 0 0999 V2000\n 5.6504 4.2112 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5823 2.5384 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2541 1.9221 -2.9111 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0508 0.5796 -2.6255 C ... |
CHEMBL2105735::en0_A2:S;A4:R;A8:S;A10:S;A29:R | CHEMBL2105735 | 0 | 12 | 17,782 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n 5.3452 -3.9806 -3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3362 -3.4578 -2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8346 -1.8682 -2.1790 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.3047 -0.9413 -1.0961 C ... |
CHEMBL2105945::en3_A4:R;A5:R;A7:S;A9:R;A13:R | CHEMBL2105945 | 3 | 1 | 17,794 | [
"\n RDKit 3D\n\n 40 39 0 0 0 0 0 0 0 0999 V2000\n 0.8033 -3.5792 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8675 -2.7921 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3581 -2.7988 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4131 -1.4221 1.1744 N ... |
CHEMBL2105953::en3_A7:S;A25:S | CHEMBL2105953 | 3 | 3 | 17,795 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -7.5637 -0.8576 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3773 -0.5757 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2899 -0.0887 -1.3928 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1311 0.3145 -0.8717 C ... |
CHEMBL2105945::en2_A4:S;A5:R;A7:S;A9:R;A13:R | CHEMBL2105945 | 2 | 3 | 17,798 | [
"\n RDKit 3D\n\n 40 39 0 0 0 0 0 0 0 0999 V2000\n 0.9202 -3.8419 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2979 -3.0729 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6708 -3.1471 0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9659 -1.6634 0.0138 N ... |
CHEMBL2105945::en4_A4:S;A5:S;A7:R;A9:R;A13:R | CHEMBL2105945 | 4 | 3 | 17,801 | [
"\n RDKit 3D\n\n 40 39 0 0 0 0 0 0 0 0999 V2000\n 0.9419 4.1031 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9658 2.4121 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6535 1.8240 -1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2149 2.2206 -0.1925 N ... |
CHEMBL2105953::en2_A7:R;A25:S | CHEMBL2105953 | 2 | 3 | 17,804 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -7.7197 1.5417 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6900 0.4205 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3979 1.1273 -0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3101 0.3547 0.0135 C ... |
CHEMBL2105953::en1_A7:S;A25:R | CHEMBL2105953 | 1 | 5 | 17,807 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -7.3821 1.1280 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4576 0.5576 -0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2560 0.2657 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3070 -0.1782 -0.3916 C ... |
CHEMBL2105774::en4_A27:S;A31:R;A32:R;A41:R;A43:R;A44:R;A47:S | CHEMBL2105774 | 4 | 20 | 17,812 | [
"\n RDKit 3D\n\n113116 0 0 0 0 0 0 0 0999 V2000\n 14.1868 1.2101 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4383 0.6037 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5857 -0.3885 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8192 -0.8345 -1.0957 C ... |
CHEMBL2105945::en1_A4:R;A5:S;A7:S;A9:R;A13:R | CHEMBL2105945 | 1 | 1 | 17,832 | [
"\n RDKit 3D\n\n 40 39 0 0 0 0 0 0 0 0999 V2000\n -2.7854 2.7813 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9017 2.0805 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9764 2.7489 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9445 1.2479 0.2048 N ... |
CHEMBL2105959::en3_A5:R;A10:R;A11:R;A16:R | CHEMBL2105959 | 3 | 4 | 17,833 | [
"\n RDKit 3D\n\n 60 60 0 0 0 0 0 0 0 0999 V2000\n -8.4660 1.0123 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4755 -0.3775 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9694 0.2234 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9741 -0.9975 -0.5384 C ... |
CHEMBL2105959::en0_A5:S;A10:S;A11:R;A16:R | CHEMBL2105959 | 0 | 3 | 17,837 | [
"\n RDKit 3D\n\n 60 60 0 0 0 0 0 0 0 0999 V2000\n -7.9008 -2.5809 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9443 -1.5337 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9481 -1.4367 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0800 -0.1908 0.4806 C ... |
CHEMBL2105863::en0_A3:S;A5:S;A7:R;A8:S;A10:S;A18:R;A20:R;A22:R;A25:S;A27:R;A31:S | CHEMBL2105863 | 0 | 3 | 17,840 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 2.9817 3.8384 3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7913 4.4729 1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5544 4.2436 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7898 2.8638 0.5010 C ... |
CHEMBL2105863::en2_A3:S;A5:R;A7:S;A8:R;A10:S;A18:R;A20:S;A22:S;A25:R;A27:S;A31:R | CHEMBL2105863 | 2 | 3 | 17,843 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 3.6789 -5.4322 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7092 -4.6010 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6164 -4.3233 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6400 -3.3286 -1.2700 C ... |
CHEMBL2105959::en1_A5:R;A10:S;A11:R;A16:R | CHEMBL2105959 | 1 | 3 | 17,846 | [
"\n RDKit 3D\n\n 60 60 0 0 0 0 0 0 0 0999 V2000\n 7.7861 -0.3340 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4694 0.8432 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2241 1.0318 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0567 0.6746 -0.2647 C ... |
CHEMBL2105953::en4_A7:R;A25:R | CHEMBL2105953 | 4 | 4 | 17,849 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -7.2427 -0.5306 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8125 -1.1671 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9402 0.1096 -0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6016 -0.1545 0.0097 C ... |
CHEMBL2105863::en3_A3:S;A5:S;A7:S;A8:S;A10:R;A18:R;A20:R;A22:S;A25:R;A27:S;A31:R | CHEMBL2105863 | 3 | 3 | 17,853 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 4.8132 5.3464 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7104 4.6511 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4148 3.4128 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2911 2.8809 2.2934 C ... |
CHEMBL2105798::en3_A1:S;A18:S;A24:R;A26:R;A27:S;A36:S;A38:S;A40:R;A43:R | CHEMBL2105798 | 3 | 8 | 17,856 | [
"\n RDKit 3D\n\n 87 92 0 0 0 0 0 0 0 0999 V2000\n 5.4264 -1.2159 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3765 -1.6370 0.6488 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4666 -0.4170 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4993 0.9124 1.3530 N ... |
CHEMBL2105959::en2_A5:S;A10:R;A11:R;A16:R | CHEMBL2105959 | 2 | 4 | 17,864 | [
"\n RDKit 3D\n\n 60 60 0 0 0 0 0 0 0 0999 V2000\n 7.5099 0.1834 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5466 1.0610 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0008 1.2535 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3600 -0.0763 -1.2416 C ... |
CHEMBL2105959::en4_A5:S;A10:S;A11:S;A16:R | CHEMBL2105959 | 4 | 4 | 17,868 | [
"\n RDKit 3D\n\n 60 60 0 0 0 0 0 0 0 0999 V2000\n -6.3081 -0.4625 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7991 0.7160 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2810 1.0185 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8206 0.1531 2.0276 C ... |
CHEMBL2106005::en1_A12:S | CHEMBL2106005 | 1 | 2 | 17,872 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -2.0888 3.6108 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4432 2.1247 1.1914 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3661 1.4648 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1759 0.6249 0.8729 C ... |
CHEMBL2106005::en0_A12:R | CHEMBL2106005 | 0 | 2 | 17,874 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -2.4944 -3.4953 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8024 -2.4341 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6468 -1.4651 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7989 -0.4379 -1.4920 C ... |
CHEMBL2105934::en1_A4:S;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105934 | 1 | 1 | 17,876 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n 2.7911 1.7930 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4152 1.4611 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5711 2.6026 -2.8418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1267 0.2694 -2.1457 O ... |
CHEMBL2106009::en0_A3:S;A5:R;A12:R;A23:S | CHEMBL2106009 | 0 | 2 | 17,877 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -0.4922 -3.6248 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0099 -2.4422 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1527 -2.0803 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8245 -0.7050 -0.0450 C ... |
CHEMBL2105987::en0_A9:R;A10:S;A13:S;A19:R;A20:R | CHEMBL2105987 | 0 | 1 | 17,879 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -2.3820 2.5277 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4168 0.9454 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1756 1.0184 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4652 -0.2887 1.9494 C ... |
CHEMBL2105987::en1_A9:S;A10:S;A13:S;A19:R;A20:R | CHEMBL2105987 | 1 | 1 | 17,880 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 2.6518 -1.2299 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7185 -0.3902 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6863 0.7882 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8636 1.7890 -0.2548 C ... |
CHEMBL2105987::en2_A9:R;A10:R;A13:S;A19:R;A20:R | CHEMBL2105987 | 2 | 1 | 17,881 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -3.0882 1.4757 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0098 0.2289 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1606 -0.0409 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2823 -1.0909 -0.7653 C ... |
CHEMBL2105934::en0_A4:R;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105934 | 0 | 1 | 17,882 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n 3.0192 2.0385 2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6933 1.8989 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7341 2.6171 2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8263 2.9284 0.4836 O ... |
CHEMBL2105934::en2_A4:R;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105934 | 2 | 2 | 17,883 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n 1.2118 0.8114 -3.8516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2054 -0.0156 -2.8793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1521 0.5257 -3.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5210 -1.2477 -2.8476 O ... |
CHEMBL2105774::en3_A27:R;A31:S;A32:S;A41:R;A43:R;A44:R;A47:S | CHEMBL2105774 | 3 | 20 | 17,885 | [
"\n RDKit 3D\n\n113116 0 0 0 0 0 0 0 0999 V2000\n 14.8133 -1.1702 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1144 -0.9424 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0308 -1.7057 -2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0375 -1.9372 -1.1490 C ... |
CHEMBL2105845::en3_A21:S;A27:S | CHEMBL2105845 | 3 | 19 | 17,905 | [
"\n RDKit 3D\n\n102103 0 0 0 0 0 0 0 0999 V2000\n 13.8214 -0.1115 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5974 -0.7547 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4530 0.3926 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1145 0.2673 1.2990 C ... |
CHEMBL2106009::en1_A3:R;A5:R;A12:R;A23:S | CHEMBL2106009 | 1 | 2 | 17,924 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 0.0075 -2.9136 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2472 -1.7502 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2005 -1.4269 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7070 -0.0061 0.4831 C ... |
CHEMBL2105960::en0_A3:R;A9:R;A11:R;A12:R;A21:R;A23:R;A26:R | CHEMBL2105960 | 0 | 1 | 17,926 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.6625 -0.5811 2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3398 0.3382 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6842 1.6756 2.0094 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5764 0.2202 0.3888 C ... |
CHEMBL2106009::en2_A3:S;A5:S;A12:R;A23:S | CHEMBL2106009 | 2 | 2 | 17,927 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -0.2544 -2.7860 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6122 -1.6559 0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4170 -0.4212 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4467 -0.2514 -0.3434 C ... |
CHEMBL2105974::en0_A3:R;A4:R;A7:R;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2105974 | 0 | 1 | 17,929 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 5.4121 0.3580 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0556 -0.1405 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7853 -0.4210 -2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1991 0.4433 0.0354 C ... |
CHEMBL2106009::en4_A3:S;A5:R;A12:S;A23:S | CHEMBL2106009 | 4 | 2 | 17,930 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -0.7190 -3.2917 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1698 -2.1836 -0.9512 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9867 -1.9763 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8700 -0.7038 -0.2244 C ... |
CHEMBL2106009::en3_A3:R;A5:S;A12:R;A23:S | CHEMBL2106009 | 3 | 2 | 17,932 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -0.1297 -3.3769 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0312 -2.1350 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3518 -1.4257 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6474 -0.0030 0.6296 C ... |
CHEMBL1615469::en0_A13:R;A16:S | CHEMBL1615469 | 0 | 12 | 17,934 | [
"\n RDKit 3D\n\n 95 97 0 0 0 0 0 0 0 0999 V2000\n 7.9912 3.6318 -2.0213 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8702 2.3252 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6688 2.2859 -3.6224 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9532 1.2396 -1.5013 C ... |
CHEMBL2105960::en2_A3:R;A9:S;A11:R;A12:R;A21:R;A23:R;A26:R | CHEMBL2105960 | 2 | 1 | 17,946 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -4.6123 -0.5202 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5200 -1.4372 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3276 -2.4110 -1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5991 -0.4331 -0.5437 C ... |
CHEMBL2106030::en0_A10:R | CHEMBL2106030 | 0 | 2 | 17,947 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n 3.9498 -2.9395 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0136 -2.2107 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3889 -0.6890 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7679 -0.2385 0.2192 C ... |
CHEMBL2105974::en2_A3:R;A4:S;A7:R;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2105974 | 2 | 1 | 17,949 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.2228 0.2970 2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1918 -1.1452 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1770 -2.0252 2.4707 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3021 -0.8334 0.4538 C ... |
CHEMBL2105934::en4_A4:R;A6:R;A7:R;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105934 | 4 | 3 | 17,950 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n 2.6536 -1.8110 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3027 -1.5718 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8011 -0.4280 -2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5672 -2.5109 -1.3938 O ... |
CHEMBL2105987::en3_A9:S;A10:R;A13:S;A19:R;A20:R | CHEMBL2105987 | 3 | 1 | 17,953 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 2.1846 2.3045 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6746 0.9161 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9519 1.1371 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6030 0.0371 -0.6584 C ... |
CHEMBL2106026::en0_A4:R;A6:R;A10:R | CHEMBL2106026 | 0 | 1 | 17,954 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.2054 -0.4019 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2420 0.2175 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5039 1.3432 -0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1313 -0.0323 0.2741 O ... |
CHEMBL2106030::en1_A10:S | CHEMBL2106030 | 1 | 3 | 17,955 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -4.0855 -1.7678 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0675 -1.6842 1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1582 -0.2886 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9975 0.6641 0.8318 C ... |
CHEMBL2105960::en1_A3:S;A9:R;A11:R;A12:R;A21:R;A23:R;A26:R | CHEMBL2105960 | 1 | 1 | 17,958 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 3.3102 1.2945 -2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6095 1.4742 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1934 2.7989 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5175 0.5357 0.0761 C ... |
CHEMBL2105769::en0_A2:R;A7:S;A8:R;A10:S;A11:S;A15:S;A19:R;A20:S;A23:R;A25:R;A27:S;A29:R;A33:S;A40:S;A42:R;A43:S;A48:S;A53:R;A54:S | CHEMBL2105769 | 0 | 1 | 17,959 | [
"\n RDKit 3D\n\n119125 0 0 0 0 0 0 0 0999 V2000\n -2.1233 7.0807 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6486 5.6403 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8308 5.0149 -0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4857 4.3867 -1.8543 C ... |
CHEMBL2106026::en1_A4:S;A6:R;A10:R | CHEMBL2106026 | 1 | 1 | 17,960 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.2910 -0.7588 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1633 -0.1602 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2209 1.1293 -1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1591 -0.6311 -0.4118 O ... |
CHEMBL2105974::en1_A3:S;A4:R;A7:R;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2105974 | 1 | 1 | 17,961 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -5.2653 0.4927 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0923 -0.7463 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0377 -1.4644 1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9043 -0.4202 0.1682 C ... |
CHEMBL2105960::en4_A3:R;A9:R;A11:S;A12:R;A21:R;A23:R;A26:R | CHEMBL2105960 | 4 | 1 | 17,962 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.6529 -1.9763 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9827 -0.8123 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9167 0.2708 -2.7002 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3409 -0.4710 -0.4281 C ... |
CHEMBL2106026::en2_A4:R;A6:S;A10:S | CHEMBL2106026 | 2 | 1 | 17,963 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.1754 -1.2331 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8977 -1.2138 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6318 -1.2510 -2.4171 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1745 -0.5326 -0.3742 O ... |
CHEMBL2105974::en3_A3:S;A4:S;A7:R;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2105974 | 3 | 1 | 17,964 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -4.5810 2.3363 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2087 1.1443 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6450 1.4742 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1505 0.2016 0.4015 C ... |
CHEMBL2105857::en4_A2:R;A6:R;A10:R;A26:S;A28:R;A30:S;A32:S;A35:S | CHEMBL2105857 | 4 | 11 | 17,965 | [
"\n RDKit 3D\n\n113120 0 0 0 0 0 0 0 0999 V2000\n -5.4457 3.5781 -3.5914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8846 2.1836 -2.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8001 1.3252 -2.4398 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6105 1.8448 -1.6855 O ... |
CHEMBL2105974::en4_A3:R;A4:R;A7:S;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2105974 | 4 | 1 | 17,976 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.2192 2.1735 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3236 0.8574 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9287 0.4058 -1.9577 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0373 0.8415 0.4102 C ... |
CHEMBL2105987::en4_A9:R;A10:S;A13:R;A19:R;A20:R | CHEMBL2105987 | 4 | 1 | 17,977 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 2.5313 0.8449 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6516 0.3147 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6955 1.0609 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0587 0.7237 -1.2442 C ... |
CHEMBL2105968::en0_A6:R;A8:R;A9:S;A18:S;A20:S;A22:R;A25:S;A27:S | CHEMBL2105968 | 0 | 1 | 17,978 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -3.6225 -1.7286 3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1376 -0.7047 2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2226 -0.6956 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5533 -1.1325 0.5971 C ... |
CHEMBL2105968::en1_A6:S;A8:R;A9:S;A18:S;A20:S;A22:R;A25:S;A27:S | CHEMBL2105968 | 1 | 1 | 17,979 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -3.2276 0.1916 2.9861 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3609 0.6644 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4637 -0.1113 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8355 -0.3850 0.1310 C ... |
CHEMBL2105968::en4_A6:R;A8:R;A9:R;A18:S;A20:S;A22:R;A25:S;A27:S | CHEMBL2105968 | 4 | 1 | 17,980 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -5.8230 -0.8776 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4374 -1.6411 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2451 -0.4079 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5740 0.8021 2.2992 C ... |
CHEMBL2105968::en2_A6:R;A8:S;A9:S;A18:S;A20:S;A22:R;A25:S;A27:S | CHEMBL2105968 | 2 | 1 | 17,981 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -1.7236 2.4026 -2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4440 2.3016 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1915 1.4525 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6226 1.4437 -0.4489 C ... |
CHEMBL2105960::en3_A3:S;A9:S;A11:R;A12:R;A21:R;A23:R;A26:R | CHEMBL2105960 | 3 | 1 | 17,982 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 3.4259 2.1940 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8044 1.0340 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5433 1.5329 1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5889 -0.1274 0.0802 C ... |
CHEMBL2105934::en3_A4:S;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105934 | 3 | 3 | 17,983 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n -3.9719 -2.1996 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3658 -1.8488 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4714 -1.5025 -1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2462 -2.5091 -1.4361 O ... |
CHEMBL2105968::en3_A6:S;A8:S;A9:S;A18:S;A20:S;A22:R;A25:S;A27:S | CHEMBL2105968 | 3 | 1 | 17,986 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 2.6651 3.4137 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2917 2.2683 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7865 1.0386 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3986 0.8640 -0.5728 C ... |
CHEMBL2105857::en3_A2:S;A6:S;A10:S;A26:S;A28:R;A30:S;A32:S;A35:S | CHEMBL2105857 | 3 | 14 | 17,987 | [
"\n RDKit 3D\n\n113120 0 0 0 0 0 0 0 0999 V2000\n -3.2421 -1.9687 2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4810 -2.1682 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2935 -1.5583 0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4208 -0.3794 0.2453 O ... |
CHEMBL2105819::en4_A5:R;A10:S;A13:R;A15:R;A18:S;A20:R;A23:S;A27:R;A29:S;A31:R;A33:S;A35:S;A37:S;A40:R;A46:S;A49:S;A53:S;A55:S | CHEMBL2105819 | 4 | 3 | 18,001 | [
"\n RDKit 3D\n\n125128 0 0 0 0 0 0 0 0999 V2000\n -4.5542 -6.5746 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9357 -5.3276 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7409 -4.1676 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6085 -4.4899 -0.1326 O ... |
CHEMBL2106011::en0_A7:R;A8:R;A11:R;A12:S;A14:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2106011 | 0 | 1 | 18,004 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 4.5054 3.6318 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1877 2.1397 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5843 2.2362 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7418 1.2665 -0.7614 O ... |
CHEMBL2105857::en2_A2:R;A6:S;A10:S;A26:S;A28:R;A30:S;A32:S;A35:S | CHEMBL2105857 | 2 | 16 | 18,005 | [
"\n RDKit 3D\n\n113120 0 0 0 0 0 0 0 0999 V2000\n -6.6826 0.9695 -4.4871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2352 0.8371 -3.7017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7174 -0.3185 -3.2131 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3228 -0.1253 -2.6622 O ... |
CHEMBL2106046::en1_A2:S;A6:R;A7:S;A8:R;A35:R;A38:S | CHEMBL2106046 | 1 | 1 | 18,021 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n -6.5833 -2.0230 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6577 -1.3780 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6370 -0.0888 0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.1413 1.0991 1.1721 O ... |
CHEMBL2106011::en2_A7:R;A8:S;A11:R;A12:S;A14:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2106011 | 2 | 1 | 18,022 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.9009 -0.2375 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8478 -0.2971 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3862 -0.9715 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5570 1.1593 0.8606 O ... |
CHEMBL2105819::en3_A5:S;A10:R;A13:R;A15:S;A18:R;A20:S;A23:S;A27:R;A29:S;A31:R;A33:R;A35:R;A37:R;A40:R;A46:S;A49:R;A53:R;A55:S | CHEMBL2105819 | 3 | 5 | 18,023 | [
"\n RDKit 3D\n\n125128 0 0 0 0 0 0 0 0999 V2000\n -6.6436 -1.1165 -4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0873 -0.5206 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6267 0.1496 -3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9938 0.3298 -4.2309 O ... |
CHEMBL2106036::en0_A6:R;A12:R;A29:R;A32:S;A36:S;A40:R | CHEMBL2106036 | 0 | 2 | 18,028 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -5.5392 4.3741 -2.7511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5968 2.9853 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2559 2.3634 -3.2006 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9933 3.0509 -0.9364 C ... |
CHEMBL2105857::en0_A2:R;A6:R;A10:S;A26:S;A28:R;A30:S;A32:S;A35:S | CHEMBL2105857 | 0 | 16 | 18,030 | [
"\n RDKit 3D\n\n113120 0 0 0 0 0 0 0 0999 V2000\n -6.4397 3.4634 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1484 2.9455 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4949 1.7836 -1.4408 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9376 1.7699 -0.0890 O ... |
CHEMBL2106036::en2_A6:R;A12:S;A29:R;A32:S;A36:S;A40:R | CHEMBL2106036 | 2 | 2 | 18,046 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -5.4091 2.7246 -5.0981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9759 1.9960 -4.6428 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0867 1.8940 -5.4336 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6282 2.0245 -3.1433 C ... |
CHEMBL2106046::en3_A2:S;A6:S;A7:S;A8:R;A35:R;A38:S | CHEMBL2106046 | 3 | 1 | 18,048 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n -5.9979 0.3745 3.0737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1634 -0.2066 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1826 -0.5587 1.3768 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0824 -1.2929 2.0846 O ... |
CHEMBL2106036::en1_A6:S;A12:R;A29:R;A32:S;A36:S;A40:R | CHEMBL2106036 | 1 | 2 | 18,049 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -4.4750 1.9159 5.5612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6115 0.9071 4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8760 0.1786 4.9559 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6616 1.5288 3.2148 C ... |
CHEMBL2106036::en4_A6:R;A12:R;A29:S;A32:S;A36:S;A40:R | CHEMBL2106036 | 4 | 2 | 18,051 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -5.1362 5.0793 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6663 4.3334 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6296 5.1244 0.9865 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4828 3.0696 1.8329 C ... |
CHEMBL2106036::en3_A6:S;A12:S;A29:R;A32:S;A36:S;A40:R | CHEMBL2106036 | 3 | 2 | 18,053 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -3.8626 5.4442 -3.2194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5138 4.3007 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8917 4.6431 -0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5609 3.2558 -2.3944 C ... |
CHEMBL2106016::en3_A5:S;A6:S;A12:R;A14:S;A16:S;A18:S | CHEMBL2106016 | 3 | 1 | 18,055 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n 1.1884 2.4285 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5185 2.3157 0.7119 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3580 3.7934 0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4884 2.5971 2.0200 O ... |
CHEMBL2106056::en0_A15:S;A32:R | CHEMBL2106056 | 0 | 5 | 18,056 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -7.3151 1.6931 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1644 0.7329 -1.6886 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3614 -0.3661 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3230 -0.9299 -1.8594 O ... |
CHEMBL2106011::en1_A7:S;A8:R;A11:R;A12:S;A14:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2106011 | 1 | 1 | 18,061 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 7.0389 -0.7242 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6460 -1.0218 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0825 -1.7789 -0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1468 0.3106 -1.2190 O ... |
CHEMBL2106046::en0_A2:R;A6:R;A7:S;A8:R;A35:R;A38:S | CHEMBL2106046 | 0 | 1 | 18,062 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n -5.7863 2.9812 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1880 1.7482 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6173 0.7012 0.5859 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5468 -0.0540 1.2781 O ... |
CHEMBL2106011::en4_A7:R;A8:R;A11:S;A12:S;A14:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2106011 | 4 | 2 | 18,063 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.2223 0.6173 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0819 -0.2419 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5686 0.2541 -2.8510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7618 -1.0386 -0.9984 O ... |
CHEMBL2106046::en4_A2:R;A6:R;A7:R;A8:R;A35:R;A38:S | CHEMBL2106046 | 4 | 1 | 18,065 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n -6.0327 3.1631 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6002 1.9110 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2912 0.8232 0.8532 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.1389 0.5180 -0.1897 O ... |
CHEMBL2106046::en2_A2:R;A6:S;A7:S;A8:R;A35:R;A38:S | CHEMBL2106046 | 2 | 1 | 18,066 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n 4.3423 0.8559 -3.8067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6724 0.6024 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0610 0.7451 -1.1247 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.9832 1.8129 -0.8731 O ... |
CHEMBL2106011::en3_A7:S;A8:S;A11:R;A12:S;A14:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2106011 | 3 | 2 | 18,067 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 5.2579 -2.8679 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4196 -1.5670 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2126 -0.6501 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6260 -0.9212 -1.0530 O ... |
CHEMBL2106053::en2_A14:S;A19:S | CHEMBL2106053 | 2 | 20 | 18,069 | [
"\n RDKit 3D\n\n128133 0 0 0 0 0 0 0 0999 V2000\n -5.3029 -2.9638 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4709 -2.2832 -0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2056 -2.7268 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7110 -1.8284 -2.8080 C ... |
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