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 |
|---|---|---|---|---|---|
CHEMBL2107625::en0_A10:R;A16:S | CHEMBL2107625 | 0 | 1 | 20,523 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.1131 3.5391 -2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1963 3.3424 -2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7457 2.4949 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0337 1.4222 -1.3179 C ... |
CHEMBL2107625::en2_A10:R;A16:R | CHEMBL2107625 | 2 | 1 | 20,524 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -0.1150 4.3714 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3029 3.7695 1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4234 2.7113 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3697 1.6902 0.8087 C ... |
CHEMBL2107380::en2_A6:S;A9:R;A11:R;A13:R;A17:R;A22:R;A24:S;A29:S;A32:S;A41:S;A45:R;A48:R;A50:S;A62:R;A67:R | CHEMBL2107380 | 2 | 3 | 20,525 | [
"\n RDKit 3D\n\n157160 0 0 0 0 0 0 0 0999 V2000\n 11.6286 -1.8420 2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7433 -2.9581 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6804 -2.5744 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7784 -1.4090 -0.4706 C ... |
CHEMBL2107625::en1_A10:S;A16:S | CHEMBL2107625 | 1 | 1 | 20,528 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 0.4338 4.2186 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7326 3.8809 -1.1103 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0125 2.8947 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0730 1.7790 -0.4787 C ... |
CHEMBL2107595::en1_A7:R;A11:R;A12:S;A14:S;A22:R;A24:R;A28:S | CHEMBL2107595 | 1 | 1 | 20,529 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.9902 -0.5251 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5966 -0.6615 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8771 0.2904 1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2791 -1.3322 0.0774 O ... |
CHEMBL2107636::en0_A15:S;A29:S | CHEMBL2107636 | 0 | 5 | 20,530 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 6.5611 1.7298 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2374 0.3813 2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9784 -0.5698 2.8040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7336 -1.4927 1.8820 N ... |
CHEMBL2107637::en0_A1:S;A3:S;A5:S | CHEMBL2107637 | 0 | 1 | 20,535 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -3.5556 0.2156 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3012 -0.8032 -0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4850 -1.5677 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1531 -0.5108 0.6036 C ... |
CHEMBL2107636::en2_A15:S;A29:R | CHEMBL2107636 | 2 | 5 | 20,536 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 6.0617 0.0972 3.1414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7149 0.2971 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8980 1.4047 1.6087 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7565 1.5554 0.3124 N ... |
CHEMBL2107637::en2_A1:S;A3:R;A5:S | CHEMBL2107637 | 2 | 1 | 20,541 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -3.6609 1.8632 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3193 0.2122 -0.5521 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3853 -0.0309 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1070 -0.5672 -0.2841 C ... |
CHEMBL2107584::en0_A1:R;A8:R;A10:R;A11:S;A12:S;A13:S;A15:S;A16:R;A22:R;A26:R | CHEMBL2107584 | 0 | 1 | 20,542 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n -3.2987 0.5266 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8225 0.2003 0.4997 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5201 1.5786 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6311 1.4669 -0.7314 C ... |
CHEMBL2107637::en4_A1:S;A3:S;A5:R | CHEMBL2107637 | 4 | 1 | 20,543 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 3.6689 -1.7834 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3048 -1.1055 0.1910 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8661 -1.2925 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3636 0.1202 -1.4905 C ... |
CHEMBL2107637::en3_A1:R;A3:R;A5:S | CHEMBL2107637 | 3 | 1 | 20,544 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -3.4624 1.7816 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3306 0.2109 0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4367 -0.5548 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4524 -0.9275 -0.4839 C ... |
CHEMBL2107636::en1_A15:R;A29:S | CHEMBL2107636 | 1 | 8 | 20,545 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -7.1757 1.3878 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2791 1.2094 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1859 2.1467 1.2869 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5046 1.9698 0.1073 N ... |
CHEMBL2107478::en2_A2:R;A3:R;A5:S;A7:S;A16:S;A17:S;A18:S;A19:R | CHEMBL2107478 | 2 | 15 | 20,553 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -4.3538 0.5866 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2061 -0.5958 1.4965 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0877 -0.3053 0.5417 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3331 -0.1712 -1.9906 C ... |
CHEMBL2107595::en0_A7:S;A11:R;A12:S;A14:S;A22:R;A24:R;A28:S | CHEMBL2107595 | 0 | 1 | 20,568 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.2600 3.4985 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9576 1.9858 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2748 2.0529 1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6526 1.1240 -0.3427 O ... |
CHEMBL2107342::en3_A5:S;A7:S;A9:R;A12:S;A18:S;A20:S;A22:S;A24:S;A28:R;A30:S;A33:S;A35:S;A37:S;A39:R;A42:S;A46:R;A48:R;A52:S | CHEMBL2107342 | 3 | 2 | 20,569 | [
"\n RDKit 3D\n\n130132 0 0 0 0 0 0 0 0999 V2000\n 6.7983 0.8765 -3.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4848 0.0957 -2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5257 -0.9110 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3091 -1.2488 -1.3142 N ... |
CHEMBL2107622::en1_A21:R;A23:S | CHEMBL2107622 | 1 | 16 | 20,571 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n -9.8711 0.5617 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4827 -0.3619 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5125 -1.6111 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1529 -2.4333 1.2106 C ... |
CHEMBL2107622::en2_A21:S;A23:R | CHEMBL2107622 | 2 | 11 | 20,587 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n 9.5636 -1.1138 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9587 -0.1795 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2914 -0.0181 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7177 1.0685 -1.9437 C ... |
CHEMBL2107595::en3_A7:R;A11:S;A12:S;A14:S;A22:R;A24:R;A28:S | CHEMBL2107595 | 3 | 1 | 20,598 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 2.9719 2.1657 -2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8976 0.7930 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0881 0.8252 -2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2789 0.1044 -1.3810 O ... |
CHEMBL2107659::en0_A3:S;A7:R;A8:R;A17:R;A19:R;A22:S | CHEMBL2107659 | 0 | 1 | 20,599 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -6.3545 0.4005 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3065 -0.8123 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8498 -0.0725 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9362 0.0434 -0.0345 C ... |
CHEMBL2107636::en3_A15:R;A29:R | CHEMBL2107636 | 3 | 9 | 20,600 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 7.4374 0.7440 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3160 0.2197 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5945 1.2875 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6623 0.7239 -0.9127 N ... |
CHEMBL2107614::en1_A5:R;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2107614 | 1 | 2 | 20,609 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.5003 0.0193 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4823 -0.5579 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3115 -0.5527 0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2406 -0.3161 1.3087 C ... |
CHEMBL2107622::en4_A21:S;A23:S | CHEMBL2107622 | 4 | 12 | 20,611 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n -4.6846 3.9544 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7598 2.2440 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8924 2.0674 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0759 0.5259 1.2981 C ... |
CHEMBL2107595::en4_A7:S;A11:R;A12:R;A14:S;A22:R;A24:R;A28:S | CHEMBL2107595 | 4 | 1 | 20,623 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.3944 -0.4403 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5251 -0.1734 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4530 -0.3701 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8184 0.9779 0.5952 O ... |
CHEMBL2107726::en1_A11:S | CHEMBL2107726 | 1 | 2 | 20,624 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 7.7464 -1.7184 -0.8234 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9476 -1.1304 -0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3032 0.3012 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4266 1.1407 0.6257 C ... |
CHEMBL2107707::en2_A13:S;A30:R | CHEMBL2107707 | 2 | 3 | 20,626 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.2288 0.2534 -3.3809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6646 -0.3921 -1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2668 0.5450 -1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6936 -1.5521 -1.9535 O ... |
CHEMBL2107637::en1_A1:R;A3:S;A5:S | CHEMBL2107637 | 1 | 1 | 20,629 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -3.9752 -2.7138 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4012 -1.5538 0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0085 -0.8039 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5577 0.3303 -0.0869 C ... |
CHEMBL2107622::en3_A21:R;A23:R | CHEMBL2107622 | 3 | 11 | 20,630 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n 11.3553 0.1457 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9442 0.3723 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6731 1.4032 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5563 0.6363 -0.0407 C ... |
CHEMBL2107726::en2_A11:R | CHEMBL2107726 | 2 | 4 | 20,641 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -2.2714 1.8940 -2.2307 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1086 0.9221 -1.7921 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3296 1.2941 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2652 0.3985 -1.9645 C ... |
CHEMBL2107658::en0_A2:R;A6:R;A7:R;A16:R;A17:R;A21:S | CHEMBL2107658 | 0 | 1 | 20,645 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -2.4020 2.0904 -2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6567 1.0801 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1742 0.3407 -0.5237 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2151 -0.2621 -1.1740 O ... |
CHEMBL2107614::en0_A5:S;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2107614 | 0 | 1 | 20,646 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.3697 1.8206 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0705 2.1238 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1781 1.2465 -1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2079 0.5791 0.0049 C ... |
CHEMBL2107726::en3_A11:S | CHEMBL2107726 | 3 | 2 | 20,647 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 2.9095 -1.4606 -2.4477 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7395 -0.8193 -1.7876 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0947 -0.5559 -2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0057 0.3291 -1.4786 C ... |
CHEMBL2107726::en0_A11:R | CHEMBL2107726 | 0 | 2 | 20,649 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 7.5371 2.2531 0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8529 1.1190 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3609 0.1897 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6124 -0.8907 -0.8056 C ... |
CHEMBL2107342::en0_A5:S;A7:R;A9:S;A12:R;A18:R;A20:R;A22:R;A24:R;A28:S;A30:R;A33:R;A35:S;A37:R;A39:R;A42:R;A46:S;A48:S;A52:S | CHEMBL2107342 | 0 | 2 | 20,651 | [
"\n RDKit 3D\n\n130132 0 0 0 0 0 0 0 0999 V2000\n 7.0786 0.8189 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0314 1.0128 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1632 0.0161 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2789 0.0659 -0.1665 N ... |
CHEMBL2107707::en0_A13:S;A30:S | CHEMBL2107707 | 0 | 3 | 20,653 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.4853 -2.4919 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8559 -1.4524 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4777 -1.0412 -1.9923 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8277 -0.3997 0.1248 O ... |
CHEMBL2107614::en2_A5:S;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2107614 | 2 | 1 | 20,656 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 3.3369 -3.0430 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2332 -2.0681 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0306 -0.6193 -1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9143 -0.4866 -0.6427 C ... |
CHEMBL2107622::en0_A21:S;A23:S | CHEMBL2107622 | 0 | 16 | 20,657 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n 10.1606 -0.1566 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2202 -1.0346 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9427 -1.0837 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9965 -1.8683 -0.9140 C ... |
CHEMBL2107614::en3_A5:R;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2107614 | 3 | 2 | 20,673 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.8547 -2.2505 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2686 -1.5054 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1337 -0.7418 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4597 -0.0041 0.5240 C ... |
CHEMBL2107372::en2_A4:R;A7:S;A9:R;A11:S;A15:R;A27:R;A31:R;A33:R;A47:R;A49:R;A59:S | CHEMBL2107372 | 2 | 2 | 20,675 | [
"\n RDKit 3D\n\n120126 0 0 0 0 0 0 0 0999 V2000\n -6.5451 -3.8598 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5039 -2.7497 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4686 -1.9620 -0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1287 -2.1326 -0.0181 O ... |
CHEMBL2107746::en0_A2:S | CHEMBL2107746 | 0 | 1 | 20,677 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n 5.7421 -0.9059 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5295 0.1937 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1630 1.5579 0.1826 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.2158 1.6384 -0.8367 O ... |
CHEMBL2107707::en1_A13:R;A30:S | CHEMBL2107707 | 1 | 3 | 20,678 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.3118 1.4646 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9896 0.7802 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5517 0.1191 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0437 1.6530 -0.1865 O ... |
CHEMBL2107342::en4_A5:S;A7:S;A9:S;A12:S;A18:R;A20:S;A22:S;A24:R;A28:S;A30:R;A33:R;A35:S;A37:S;A39:R;A42:R;A46:R;A48:R;A52:S | CHEMBL2107342 | 4 | 3 | 20,681 | [
"\n RDKit 3D\n\n130132 0 0 0 0 0 0 0 0999 V2000\n -6.6684 0.0683 -3.5063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1785 -0.1410 -3.9941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1027 -0.4893 -3.0308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8468 0.2950 -1.8526 N ... |
CHEMBL2107669::en4_A2:R;A7:S;A8:S;A13:R | CHEMBL2107669 | 4 | 3 | 20,684 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -3.9944 -1.2096 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7831 -0.6020 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3883 1.0816 0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2564 1.5882 -1.1372 O ... |
CHEMBL2107707::en3_A13:R;A30:R | CHEMBL2107707 | 3 | 4 | 20,687 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.6312 2.5727 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5925 1.8066 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0054 2.6219 1.3828 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4737 0.7109 0.2050 O ... |
CHEMBL2107669::en0_A2:R;A7:S;A8:R;A13:R | CHEMBL2107669 | 0 | 3 | 20,691 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -4.1829 1.6409 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0619 1.6024 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6136 0.9175 0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1174 1.0327 0.7259 O ... |
CHEMBL2107658::en1_A2:S;A6:R;A7:R;A16:R;A17:R;A21:S | CHEMBL2107658 | 1 | 1 | 20,694 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 4.3053 1.5646 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4968 0.6020 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4643 -0.1671 1.3637 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.9638 -1.4787 1.8039 O ... |
CHEMBL2107658::en4_A2:R;A6:R;A7:S;A16:R;A17:R;A21:S | CHEMBL2107658 | 4 | 1 | 20,695 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.5399 1.8261 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4192 1.0726 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3473 0.5948 0.3017 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6820 -0.0493 -0.0035 O ... |
CHEMBL2107669::en2_A2:R;A7:R;A8:R;A13:R | CHEMBL2107669 | 2 | 5 | 20,696 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -6.3010 -1.2337 -3.9588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5919 -1.4729 -2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4665 -0.3014 -2.2824 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8438 0.3413 -3.4110 O ... |
CHEMBL2107658::en2_A2:R;A6:S;A7:R;A16:R;A17:R;A21:S | CHEMBL2107658 | 2 | 1 | 20,701 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 1.9449 -2.2045 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4082 -1.4486 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8940 -0.0487 0.8491 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.2883 -0.3374 0.3939 O ... |
CHEMBL2107614::en4_A5:S;A14:R;A15:R;A24:R;A26:R;A27:R;A30:S | CHEMBL2107614 | 4 | 1 | 20,702 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n -6.0972 -1.6708 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6965 -2.4823 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7873 -1.2633 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9743 -0.6175 -0.8148 C ... |
CHEMBL2107658::en3_A2:S;A6:S;A7:R;A16:R;A17:R;A21:S | CHEMBL2107658 | 3 | 1 | 20,703 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.2524 0.0495 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2577 0.2191 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9703 0.9591 0.6603 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5825 1.7399 1.7257 O ... |
CHEMBL2107677::en0_A7:R;A31:S | CHEMBL2107677 | 0 | 5 | 20,704 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n 7.8662 1.3623 3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9011 0.0626 3.1917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9693 0.3885 2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7658 0.1734 0.6611 C ... |
CHEMBL2107659::en1_A3:R;A7:R;A8:R;A17:R;A19:R;A22:S | CHEMBL2107659 | 1 | 1 | 20,709 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.8949 0.2066 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8924 -1.0575 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6888 -0.4948 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5994 0.2264 0.7638 C ... |
CHEMBL2107746::en1_A2:R | CHEMBL2107746 | 1 | 1 | 20,710 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n 5.7764 -0.7899 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3476 0.1526 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5102 0.6578 0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.3590 -0.5712 1.4326 O ... |
CHEMBL2107669::en1_A2:S;A7:S;A8:R;A13:R | CHEMBL2107669 | 1 | 9 | 20,711 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -6.3813 0.4343 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0921 -0.2626 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7324 0.4210 -1.3571 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8142 0.7314 -2.4609 O ... |
CHEMBL2107659::en2_A3:S;A7:S;A8:R;A17:R;A19:R;A22:S | CHEMBL2107659 | 2 | 1 | 20,720 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.2451 0.7122 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8095 0.4775 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2149 1.1920 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9334 0.0399 -0.3843 C ... |
CHEMBL2107669::en3_A2:S;A7:R;A8:R;A13:R | CHEMBL2107669 | 3 | 4 | 20,721 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -4.0372 -1.3275 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9798 -0.7869 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8184 0.9304 -0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5895 1.2428 0.9290 O ... |
CHEMBL2107771::en0_A1:S | CHEMBL2107771 | 0 | 1 | 20,725 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 5.8356 -1.1727 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1392 -0.6044 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7274 -0.5920 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1430 -0.4146 -0.7673 C ... |
CHEMBL2107659::en3_A3:R;A7:S;A8:R;A17:R;A19:R;A22:S | CHEMBL2107659 | 3 | 1 | 20,726 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.9396 -1.2702 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0203 -1.0832 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6751 -0.5831 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7221 -0.1312 0.0793 C ... |
CHEMBL2107771::en1_A1:R | CHEMBL2107771 | 1 | 1 | 20,727 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 5.4538 0.9869 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0535 0.3378 -0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.6297 0.4967 -0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1579 0.4270 1.0854 C ... |
CHEMBL2107763::en2_A10:R;A13:S;A15:S;A17:S | CHEMBL2107763 | 2 | 2 | 20,728 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -5.4342 0.2592 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5164 -0.5384 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0270 -1.1253 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1698 -1.7575 1.9236 C ... |
CHEMBL2107768::en1_A10:R | CHEMBL2107768 | 1 | 3 | 20,730 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -3.7026 2.0556 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4869 0.8554 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6936 1.4311 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4193 0.4660 1.1692 C ... |
CHEMBL2107372::en1_A4:S;A7:R;A9:R;A11:R;A15:R;A27:R;A31:S;A33:S;A47:S;A49:S;A59:S | CHEMBL2107372 | 1 | 4 | 20,733 | [
"\n RDKit 3D\n\n120126 0 0 0 0 0 0 0 0999 V2000\n -6.5297 -3.6664 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5789 -2.9546 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6859 -2.5673 -3.4215 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5339 -2.1911 -1.4780 O ... |
CHEMBL2107768::en0_A10:S | CHEMBL2107768 | 0 | 4 | 20,737 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 4.1329 -1.9268 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1393 -0.6402 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3760 0.4222 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3966 1.7605 -1.4298 C ... |
CHEMBL2107772::en0_A1:R | CHEMBL2107772 | 0 | 4 | 20,741 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -0.8545 3.8404 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5912 2.1553 -0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8794 1.6441 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3960 1.4592 0.6965 C ... |
CHEMBL2107728::en4_A12:S;A14:R;A16:S;A19:S;A25:S | CHEMBL2107728 | 4 | 2 | 20,745 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 8.7715 1.3665 5.2578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9266 1.0050 3.8474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8963 0.3781 3.3402 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9035 0.8439 2.6960 C ... |
CHEMBL2107763::en4_A10:R;A13:R;A15:R;A17:S | CHEMBL2107763 | 4 | 2 | 20,747 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -5.9188 1.0043 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8057 -0.1470 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1237 -1.0321 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0708 -2.0141 1.1829 C ... |
CHEMBL2107763::en0_A10:R;A13:R;A15:S;A17:S | CHEMBL2107763 | 0 | 1 | 20,749 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 4.7613 1.7377 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4212 0.4188 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3472 -0.0984 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0510 -1.2328 1.0363 C ... |
CHEMBL2107478::en1_A5:S;A7:S;A9:S | CHEMBL2107478 | 1 | 4 | 20,750 | [
"\n RDKit 3D\n\n 46 45 0 0 0 0 0 0 0 0999 V2000\n 5.2340 -2.1812 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9056 0.6429 1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4491 0.1675 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6815 0.5185 1.0803 C ... |
CHEMBL2107773::en0_A16:R;A18:R | CHEMBL2107773 | 0 | 2 | 20,754 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -2.3209 1.9798 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6022 0.5355 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4988 0.8508 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7974 -0.2938 0.4271 C ... |
CHEMBL2107763::en1_A10:S;A13:R;A15:S;A17:S | CHEMBL2107763 | 1 | 2 | 20,756 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 5.3837 -1.0666 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5393 -0.5856 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0121 0.1973 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2210 0.8273 -2.0445 C ... |
CHEMBL2107772::en1_A1:S | CHEMBL2107772 | 1 | 3 | 20,758 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 0.7965 3.3956 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8938 2.4598 0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1080 1.7526 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8805 1.6763 -1.0778 C ... |
CHEMBL2107584::en1_A1:S;A8:R;A10:R;A11:S;A12:S;A13:S;A15:S;A16:R;A22:R;A26:R | CHEMBL2107584 | 1 | 1 | 20,761 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n -3.1513 -1.5793 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7735 -1.0838 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1475 -1.8698 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1432 -1.8067 -1.6178 C ... |
CHEMBL2107763::en3_A10:S;A13:S;A15:S;A17:S | CHEMBL2107763 | 3 | 2 | 20,762 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -5.2472 1.2880 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6551 -0.1931 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4646 -0.9797 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9247 -2.2737 0.5085 C ... |
CHEMBL2107773::en1_A16:S;A18:R | CHEMBL2107773 | 1 | 4 | 20,764 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -2.8714 -0.5859 -2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0024 -0.2243 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2728 0.1409 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4420 0.6213 0.5038 C ... |
CHEMBL2107380::en0_A6:S;A9:S;A11:S;A13:S;A17:S;A22:S;A24:R;A29:S;A32:S;A41:R;A45:R;A48:S;A50:S;A62:S;A67:S | CHEMBL2107380 | 0 | 4 | 20,768 | [
"\n RDKit 3D\n\n157160 0 0 0 0 0 0 0 0999 V2000\n 12.4786 2.8015 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6114 2.7603 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8685 2.0718 -0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8160 0.6644 -0.4901 C ... |
CHEMBL2107773::en3_A16:S;A18:S | CHEMBL2107773 | 3 | 3 | 20,772 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 1.5316 -1.7229 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3379 -0.7401 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7091 -0.6541 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5078 0.3688 -0.0678 C ... |
CHEMBL2107380::en3_A6:R;A9:S;A11:R;A13:S;A17:S;A22:S;A24:S;A29:R;A32:R;A41:R;A45:R;A48:S;A50:S;A62:S;A67:R | CHEMBL2107380 | 3 | 4 | 20,775 | [
"\n RDKit 3D\n\n157160 0 0 0 0 0 0 0 0999 V2000\n 11.0444 0.0474 -2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7605 -0.3183 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8318 -0.6035 -0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5516 0.1588 0.2723 C ... |
CHEMBL2107659::en4_A3:S;A7:R;A8:S;A17:R;A19:R;A22:S | CHEMBL2107659 | 4 | 1 | 20,779 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.4431 1.4152 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1221 1.7831 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0585 0.9363 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9481 -0.1090 -0.2192 C ... |
CHEMBL2107786::en1_A14:R | CHEMBL2107786 | 1 | 4 | 20,780 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -4.6223 -2.4701 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3042 -2.0107 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6506 -2.3750 2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4456 -1.8349 2.7735 C ... |
CHEMBL2107728::en1_A12:R;A14:R;A16:R;A19:S;A25:S | CHEMBL2107728 | 1 | 2 | 20,784 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 10.3407 1.1736 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0144 0.0183 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9290 0.7449 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7544 0.2505 -0.3684 C ... |
CHEMBL2107728::en0_A12:S;A14:R;A16:R;A19:S;A25:S | CHEMBL2107728 | 0 | 2 | 20,786 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 11.1200 -0.3924 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0453 -0.2602 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9633 0.5358 -0.8809 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8269 -0.0743 -0.8440 C ... |
CHEMBL2107786::en0_A14:S | CHEMBL2107786 | 0 | 3 | 20,788 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.6801 2.6824 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4542 1.5288 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2736 2.2183 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0985 1.3603 -0.7600 C ... |
CHEMBL2107728::en2_A12:S;A14:S;A16:R;A19:S;A25:S | CHEMBL2107728 | 2 | 1 | 20,791 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 10.2081 2.2168 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4810 1.2163 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7097 0.4132 1.0884 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4737 0.5386 0.8584 C ... |
CHEMBL2107728::en3_A12:R;A14:S;A16:R;A19:S;A25:S | CHEMBL2107728 | 3 | 1 | 20,792 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 10.5309 0.4346 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6082 0.8077 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5201 0.1301 -1.1973 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3474 0.4004 -0.8272 C ... |
CHEMBL2107342::en2_A5:R;A7:S;A9:R;A12:S;A18:R;A20:S;A22:R;A24:S;A28:S;A30:R;A33:R;A35:S;A37:R;A39:S;A42:S;A46:R;A48:S;A52:R | CHEMBL2107342 | 2 | 4 | 20,793 | [
"\n RDKit 3D\n\n130132 0 0 0 0 0 0 0 0999 V2000\n 5.7785 2.1251 3.5813 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3932 2.0078 3.2979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1154 3.1923 2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2214 2.5272 0.8238 N ... |
CHEMBL2107796::en0_A6:R | CHEMBL2107796 | 0 | 2 | 20,797 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 1.0138 0.6766 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1198 0.3648 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3730 1.0404 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2768 1.5581 -2.6884 N ... |
CHEMBL2107796::en1_A6:S | CHEMBL2107796 | 1 | 2 | 20,799 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 1.4331 -1.1614 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9374 -0.6093 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7667 0.5344 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2714 0.1835 -0.5077 N ... |
CHEMBL2107773::en2_A16:R;A18:S | CHEMBL2107773 | 2 | 5 | 20,801 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 1.5669 1.7006 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2214 0.2708 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4387 -0.0296 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1149 -1.1940 0.3209 C ... |
CHEMBL2107380::en1_A6:R;A9:R;A11:S;A13:S;A17:S;A22:R;A24:R;A29:R;A32:R;A41:R;A45:R;A48:S;A50:R;A62:S;A67:S | CHEMBL2107380 | 1 | 4 | 20,806 | [
"\n RDKit 3D\n\n157160 0 0 0 0 0 0 0 0999 V2000\n 12.1374 3.6252 2.9539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1880 2.9788 2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2522 2.4089 2.7007 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4537 1.6713 1.8558 C ... |
CHEMBL2107793::en1_A2:R;A9:S | CHEMBL2107793 | 1 | 1 | 20,810 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.5001 -1.5079 -2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0853 -1.6961 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1278 -0.7654 -0.0315 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6332 -1.7057 1.0113 O ... |
CHEMBL2107793::en2_A2:S;A9:R | CHEMBL2107793 | 2 | 1 | 20,811 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 2.7771 -2.2558 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3572 -1.0337 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9650 -0.7962 0.3306 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9866 -1.6269 -0.8517 O ... |
CHEMBL2107793::en3_A2:R;A9:R | CHEMBL2107793 | 3 | 1 | 20,812 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -0.8171 -0.4470 -3.3038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8529 -0.0258 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8989 -0.3150 -0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0702 -1.7715 -0.9538 O ... |
CHEMBL2107793::en0_A2:S;A9:S | CHEMBL2107793 | 0 | 1 | 20,813 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.1115 2.2474 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9059 1.5296 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2899 0.4619 -1.0310 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4100 0.6734 -0.2959 O ... |
CHEMBL2107778::en2_A3:R;A4:S;A13:R;A14:R;A17:S;A19:S | CHEMBL2107778 | 2 | 1 | 20,814 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 3.0080 1.9258 2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3616 1.2476 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9310 1.7299 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6945 0.9998 -0.1999 C ... |
CHEMBL2107778::en0_A3:R;A4:R;A13:R;A14:R;A17:S;A19:S | CHEMBL2107778 | 0 | 1 | 20,815 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 1.8960 2.9968 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6822 1.5592 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4730 1.3288 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7592 -0.2056 -1.1620 C ... |
CHEMBL2107718::en0_A6:S;A8:S;A11:R;A12:R;A15:R;A17:R;A21:S;A23:R;A26:R | CHEMBL2107718 | 0 | 2 | 20,816 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 6.7724 0.2354 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0323 -0.9747 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3726 -0.0422 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9566 -1.7726 0.5184 C ... |
CHEMBL2107792::en0_A10:S | CHEMBL2107792 | 0 | 7 | 20,818 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n -2.4112 -4.0022 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6509 -3.4784 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6241 -2.3155 -2.1650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3267 -2.9687 -2.6970 C ... |
CHEMBL2107792::en1_A10:R | CHEMBL2107792 | 1 | 7 | 20,825 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n -2.8990 -2.9272 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4507 -2.1541 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0988 -2.2888 -0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6142 -3.5858 -0.9954 C ... |
CHEMBL2107778::en4_A3:R;A4:R;A13:S;A14:R;A17:S;A19:S | CHEMBL2107778 | 4 | 1 | 20,832 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.3491 -1.7091 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0554 -1.3069 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9728 -1.4544 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8191 -0.3217 -1.1248 C ... |
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