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 |
|---|---|---|---|---|---|
CHEMBL2106399::en0_A2:S;A3:S;A5:S;A7:R;A9:R;A11:R;A13:R;A16:S;A24:R;A27:S;A31:R;A33:R;A38:R;A40:S;A47:S;A53:S | CHEMBL2106399 | 0 | 5 | 19,024 | [
"\n RDKit 3D\n\n122124 0 0 0 0 0 0 0 0999 V2000\n -4.3464 1.7111 -3.5293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1914 0.6853 -2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1722 1.2744 -1.3495 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1916 0.0149 -1.0103 C ... |
CHEMBL2106548::en4_A2:S;A6:R;A10:S;A15:S | CHEMBL2106548 | 4 | 4 | 19,029 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.4302 -2.1958 -2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8966 -1.2273 -1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1032 -1.2206 -0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8346 -1.3368 0.2772 C ... |
CHEMBL2106399::en3_A2:R;A3:S;A5:R;A7:R;A9:R;A11:S;A13:S;A16:S;A24:S;A27:R;A31:S;A33:S;A38:R;A40:R;A47:S;A53:R | CHEMBL2106399 | 3 | 8 | 19,033 | [
"\n RDKit 3D\n\n122124 0 0 0 0 0 0 0 0999 V2000\n -2.2248 1.3105 -3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1841 1.3089 -2.4654 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7793 0.4906 -1.7344 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6220 -0.5655 -1.2509 C ... |
CHEMBL2106451::en4_A21:R;A33:S;A35:S;A37:R;A39:R;A41:S;A43:S | CHEMBL2106451 | 4 | 3 | 19,041 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -6.5497 -1.1133 3.7799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3855 -1.3108 2.9769 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1576 -2.1475 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8942 -3.3169 2.1692 C ... |
CHEMBL2106517::en0_A3:S;A12:R;A26:R;A28:R;A30:R | CHEMBL2106517 | 0 | 1 | 19,044 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.7926 -3.0191 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8487 -2.4058 0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1487 -2.3564 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5638 -0.8570 0.9560 C ... |
CHEMBL2106517::en2_A3:S;A12:S;A26:R;A28:R;A30:R | CHEMBL2106517 | 2 | 1 | 19,045 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.6607 -1.6067 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7911 -1.8488 0.7266 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4106 -2.4492 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2073 -0.3901 1.2339 C ... |
CHEMBL2106517::en3_A3:R;A12:S;A26:R;A28:R;A30:R | CHEMBL2106517 | 3 | 1 | 19,046 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.4032 -3.1965 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6256 -2.3855 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1137 -2.0862 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3257 -0.9332 -0.4006 C ... |
CHEMBL2106517::en4_A3:S;A12:R;A26:S;A28:R;A30:R | CHEMBL2106517 | 4 | 1 | 19,047 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -2.8480 -2.7300 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4317 -2.7705 0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0884 -3.5360 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3717 -1.2353 0.9890 C ... |
CHEMBL2106548::en0_A2:S;A6:R;A10:R;A15:S | CHEMBL2106548 | 0 | 5 | 19,048 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.6392 -1.2371 -3.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8875 -1.2209 -1.7895 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8213 -0.4632 -1.0144 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5614 -1.4705 -0.8394 C ... |
CHEMBL2106548::en3_A2:R;A6:S;A10:R;A15:S | CHEMBL2106548 | 3 | 4 | 19,053 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.3301 2.9488 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4323 1.7418 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8975 0.7373 1.3311 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7713 -0.2339 1.5419 C ... |
CHEMBL2106548::en2_A2:S;A6:S;A10:R;A15:S | CHEMBL2106548 | 2 | 4 | 19,057 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.0400 3.1681 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2527 1.9095 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7731 1.2816 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7341 0.3269 -1.2600 C ... |
CHEMBL2106514::en0_A1:S;A4:R;A5:S;A14:R;A16:S;A19:S;A21:S | CHEMBL2106514 | 0 | 1 | 19,061 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.4342 -1.6622 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3439 -0.3445 0.1659 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9467 0.2384 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4570 0.5836 1.6717 C ... |
CHEMBL2106548::en1_A2:R;A6:R;A10:R;A15:S | CHEMBL2106548 | 1 | 6 | 19,062 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.7450 -1.3890 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7112 -1.1863 2.2893 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4542 -1.1217 1.7480 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5175 -0.1578 2.3399 C ... |
CHEMBL2106538::en2_A6:R;A13:S;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2106538 | 2 | 1 | 19,068 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 4.1101 2.2752 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0260 0.7990 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1778 -0.2299 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4005 -0.2438 -0.7048 C ... |
CHEMBL2106397::en0_A2:S;A6:S;A8:S;A10:S;A12:R;A16:R;A18:S;A21:S;A23:S;A25:R;A27:S;A30:R;A34:R;A36:S;A40:R;A46:R;A48:S;A50:R | CHEMBL2106397 | 0 | 1 | 19,069 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -5.6167 0.1558 -3.9185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2417 -1.2654 -2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3813 -0.6817 -1.7270 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0315 -0.2742 -2.2203 O ... |
CHEMBL2106484::en1_A4:R;A10:R;A11:S;A14:R;A16:R;A19:R;A27:S | CHEMBL2106484 | 1 | 1 | 19,070 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 7.7332 0.6867 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9106 -0.6859 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2846 -1.5246 0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7767 -0.2134 -0.2854 O ... |
CHEMBL2106514::en2_A1:S;A4:S;A5:S;A14:R;A16:S;A19:S;A21:S | CHEMBL2106514 | 2 | 1 | 19,071 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.4893 -1.6809 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4815 -0.3864 -0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2169 0.0429 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1370 -0.4021 1.6786 C ... |
CHEMBL2106449::en2_A3:S;A7:S;A9:R;A14:R;A30:S;A38:S;A39:S;A41:S;A44:R;A47:S;A49:R | CHEMBL2106449 | 2 | 4 | 19,072 | [
"\n RDKit 3D\n\n110115 0 0 0 0 0 0 0 0999 V2000\n -5.7720 -6.3754 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6501 -5.5049 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5594 -4.5581 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4726 -3.5185 0.4097 C ... |
CHEMBL2106601::en0_A20:S | CHEMBL2106601 | 0 | 2 | 19,076 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.8203 -1.6727 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5010 -2.2064 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9484 -3.2765 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6122 -3.6396 -0.2651 C ... |
CHEMBL2106514::en4_A1:S;A4:R;A5:R;A14:R;A16:S;A19:S;A21:S | CHEMBL2106514 | 4 | 1 | 19,078 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.3171 -0.8088 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7254 -0.4820 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1939 -1.4489 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3514 -1.3319 -0.8149 C ... |
CHEMBL2106450::en1_A2:R;A4:R;A7:R;A10:S;A12:R;A17:R;A33:R;A41:R;A42:S;A47:R;A51:S | CHEMBL2106450 | 1 | 4 | 19,079 | [
"\n RDKit 3D\n\n113118 0 0 0 0 0 0 0 0999 V2000\n -6.5680 5.5302 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7266 4.5924 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2947 4.3479 0.8970 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9812 2.9585 0.4906 O ... |
CHEMBL2106601::en1_A20:R | CHEMBL2106601 | 1 | 4 | 19,083 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -1.5585 -1.2708 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7493 -1.7158 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2340 -2.7341 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3961 -3.0278 0.8583 C ... |
CHEMBL2106449::en3_A3:R;A7:R;A9:S;A14:R;A30:R;A38:S;A39:R;A41:R;A44:R;A47:S;A49:S | CHEMBL2106449 | 3 | 4 | 19,087 | [
"\n RDKit 3D\n\n110115 0 0 0 0 0 0 0 0999 V2000\n -5.5411 5.7736 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6111 4.3857 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4017 3.3454 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5189 2.2027 1.8358 C ... |
CHEMBL2106517::en1_A3:R;A12:R;A26:R;A28:R;A30:R | CHEMBL2106517 | 1 | 1 | 19,091 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.9765 -1.7038 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4859 -2.0219 0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2387 -2.7216 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6442 -0.5848 0.0479 C ... |
CHEMBL2106554::en0_A8:R;A14:R;A16:R;A17:S;A19:S;A27:S;A29:S;A31:R;A34:R | CHEMBL2106554 | 0 | 1 | 19,092 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 6.1251 -0.5238 -4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7873 -1.0065 -4.0074 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6268 -0.3734 -2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5237 -0.5538 -1.7083 O ... |
CHEMBL2106635::en0_A1:R | CHEMBL2106635 | 0 | 1 | 19,093 | [
"\n RDKit 3D\n\n 29 29 0 0 0 0 0 0 0 0999 V2000\n -2.6133 -0.9757 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2254 -0.4898 -0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0468 -1.2989 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3277 -0.6346 -0.2725 C ... |
CHEMBL2106635::en1_A1:S | CHEMBL2106635 | 1 | 1 | 19,094 | [
"\n RDKit 3D\n\n 29 29 0 0 0 0 0 0 0 0999 V2000\n -0.9756 1.1360 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0796 -0.2687 -0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1121 0.1034 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4143 0.1426 0.7547 C ... |
CHEMBL2106538::en0_A6:R;A13:R;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2106538 | 0 | 1 | 19,095 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -6.0810 -2.1389 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5494 -2.7391 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8396 -3.0873 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3668 -1.9855 0.3830 C ... |
CHEMBL2106571::en0_A1:S;A4:R;A5:S;A15:R;A17:S;A20:S | CHEMBL2106571 | 0 | 1 | 19,096 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -2.8869 0.9004 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3886 -0.4030 0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1605 0.3995 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5862 0.4604 2.0545 C ... |
CHEMBL2106538::en1_A6:S;A13:R;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2106538 | 1 | 1 | 19,097 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 6.3784 2.0176 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3402 0.5745 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9094 0.4162 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3255 -0.3248 0.2648 C ... |
CHEMBL2106538::en3_A6:S;A13:S;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2106538 | 3 | 1 | 19,098 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -5.6045 2.0291 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3760 0.6566 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4733 -0.4675 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1863 -0.9400 0.0120 C ... |
CHEMBL2106397::en2_A2:R;A6:R;A8:S;A10:R;A12:R;A16:R;A18:R;A21:R;A23:S;A25:R;A27:R;A30:S;A34:S;A36:R;A40:R;A46:R;A48:R;A50:R | CHEMBL2106397 | 2 | 1 | 19,099 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n 4.6849 2.5465 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4914 1.0148 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5524 0.1069 1.4270 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9668 0.4351 0.2135 O ... |
CHEMBL2106450::en4_A2:R;A4:R;A7:R;A10:R;A12:S;A17:S;A33:R;A41:S;A42:R;A47:S;A51:S | CHEMBL2106450 | 4 | 2 | 19,100 | [
"\n RDKit 3D\n\n113118 0 0 0 0 0 0 0 0999 V2000\n -3.4921 5.0288 2.7027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3706 4.8662 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8054 4.4546 0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2295 3.1258 0.7203 O ... |
CHEMBL2106649::en0_A12:R | CHEMBL2106649 | 0 | 2 | 19,102 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -2.5188 -2.7664 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0720 -2.0646 1.1604 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8775 -2.0760 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3650 -1.2547 -1.2106 C ... |
CHEMBL2106538::en4_A6:R;A13:R;A14:R;A23:R;A25:R;A26:R;A29:S | CHEMBL2106538 | 4 | 1 | 19,104 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 4.8054 2.9314 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3929 2.9980 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6271 2.0517 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5368 0.8787 0.2273 C ... |
CHEMBL2106520::en3_A7:R;A14:S;A15:S;A17:S;A26:S;A28:S;A30:R;A33:S | CHEMBL2106520 | 3 | 2 | 19,105 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 5.1410 3.1976 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2227 1.9345 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0554 2.2807 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9397 0.9570 -1.1532 O ... |
CHEMBL2106571::en3_A1:R;A4:S;A5:S;A15:R;A17:S;A20:S | CHEMBL2106571 | 3 | 1 | 19,107 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.3575 0.2508 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6773 0.2161 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5893 1.5673 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2089 1.1915 -0.1340 C ... |
CHEMBL2106520::en1_A7:R;A14:R;A15:S;A17:S;A26:S;A28:S;A30:R;A33:S | CHEMBL2106520 | 1 | 1 | 19,108 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 6.6212 2.7261 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7415 2.0793 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0633 1.8072 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5871 2.5059 -0.2710 O ... |
CHEMBL2106520::en0_A7:S;A14:R;A15:S;A17:S;A26:S;A28:S;A30:R;A33:S | CHEMBL2106520 | 0 | 2 | 19,109 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.1005 2.2635 3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3091 1.5520 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3621 1.5837 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2022 1.5084 1.7751 O ... |
CHEMBL2106432::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106432 | 1 | 10 | 19,111 | [
"\n RDKit 3D\n\n 93 98 0 0 0 0 0 0 0 0999 V2000\n 1.9873 1.1618 -4.2011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4105 0.3835 -2.7297 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7942 1.0331 -2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6839 1.5029 -0.7305 C ... |
CHEMBL2106520::en2_A7:S;A14:S;A15:S;A17:S;A26:S;A28:S;A30:R;A33:S | CHEMBL2106520 | 2 | 2 | 19,121 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 5.0007 1.4863 -3.7675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6194 -0.0493 -3.1751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3455 -0.7007 -2.7338 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3969 0.0144 -3.3172 O ... |
CHEMBL2106399::en2_A2:R;A3:S;A5:R;A7:S;A9:R;A11:R;A13:R;A16:R;A24:R;A27:R;A31:S;A33:S;A38:S;A40:R;A47:R;A53:S | CHEMBL2106399 | 2 | 3 | 19,123 | [
"\n RDKit 3D\n\n122124 0 0 0 0 0 0 0 0999 V2000\n -2.0411 -3.1458 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1917 -2.6791 -1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6025 -1.7401 -0.0734 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2928 -0.2387 -0.1696 C ... |
CHEMBL2106449::en0_A3:R;A7:R;A9:R;A14:S;A30:S;A38:R;A39:R;A41:R;A44:R;A47:S;A49:S | CHEMBL2106449 | 0 | 7 | 19,126 | [
"\n RDKit 3D\n\n110115 0 0 0 0 0 0 0 0999 V2000\n -7.0725 -2.3188 -4.0874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9690 -2.7422 -2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7367 -1.9613 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5453 -2.2192 -1.9292 C ... |
CHEMBL2106605::en0_A4:R;A5:S | CHEMBL2106605 | 0 | 6 | 19,133 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -2.9751 2.9631 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5327 1.6347 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9224 2.1107 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7618 0.6874 -0.1459 C ... |
CHEMBL2106571::en1_A1:R;A4:R;A5:S;A15:R;A17:S;A20:S | CHEMBL2106571 | 1 | 1 | 19,139 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.1545 -2.1932 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2726 -1.1053 0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4518 -1.0074 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0437 -1.0197 -0.8735 C ... |
CHEMBL2106605::en2_A4:R;A5:R | CHEMBL2106605 | 2 | 5 | 19,140 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -7.4094 0.0973 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8363 0.0737 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3173 1.0562 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9089 -0.2443 0.3542 C ... |
CHEMBL2106605::en1_A4:S;A5:S | CHEMBL2106605 | 1 | 5 | 19,145 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -5.8136 -1.8103 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9603 -1.1042 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3226 -0.9003 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8961 -0.1553 -0.4356 C ... |
CHEMBL2106520::en4_A7:S;A14:R;A15:R;A17:S;A26:S;A28:S;A30:R;A33:S | CHEMBL2106520 | 4 | 2 | 19,150 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -5.1999 0.5455 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7724 -0.2613 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7125 0.5709 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7295 -1.4122 0.3743 O ... |
CHEMBL2106571::en2_A1:S;A4:S;A5:S;A15:R;A17:S;A20:S | CHEMBL2106571 | 2 | 1 | 19,152 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -2.8363 0.2236 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5343 -0.6260 0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9282 -1.8276 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4125 -1.8273 0.9803 C ... |
CHEMBL2106649::en1_A12:S | CHEMBL2106649 | 1 | 2 | 19,153 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -1.8897 -2.5178 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4479 -2.5519 -0.5039 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5195 -2.0628 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0613 -0.6688 -1.3882 C ... |
CHEMBL2106605::en3_A4:S;A5:R | CHEMBL2106605 | 3 | 5 | 19,155 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 5.6317 2.1597 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3138 1.4355 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1604 2.1480 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4088 0.7701 -0.4035 C ... |
CHEMBL2106449::en4_A3:R;A7:R;A9:S;A14:S;A30:R;A38:S;A39:R;A41:R;A44:R;A47:R;A49:S | CHEMBL2106449 | 4 | 7 | 19,160 | [
"\n RDKit 3D\n\n110115 0 0 0 0 0 0 0 0999 V2000\n -8.3103 3.4452 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7528 3.2776 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1367 3.0580 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5620 3.0713 1.3858 C ... |
CHEMBL2106613::en1_A7:R;A11:R;A12:S;A21:S;A26:S | CHEMBL2106613 | 1 | 1 | 19,167 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.7169 -2.0806 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7419 -1.3124 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9357 -1.3083 -1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9514 0.0291 0.1567 O ... |
CHEMBL2106450::en2_A2:R;A4:S;A7:S;A10:S;A12:S;A17:S;A33:R;A41:S;A42:R;A47:S;A51:R | CHEMBL2106450 | 2 | 6 | 19,168 | [
"\n RDKit 3D\n\n113118 0 0 0 0 0 0 0 0999 V2000\n -7.3974 3.3867 -2.9783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1774 3.9080 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8609 3.5642 -0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3565 3.5398 -0.6473 O ... |
CHEMBL2106514::en1_A1:R;A4:R;A5:S;A14:R;A16:S;A19:S;A21:S | CHEMBL2106514 | 1 | 1 | 19,174 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.4219 -2.0102 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4536 -0.9704 0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1288 0.5013 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2477 0.4946 -1.1090 C ... |
CHEMBL2106450::en0_A2:S;A4:R;A7:S;A10:S;A12:S;A17:S;A33:R;A41:R;A42:R;A47:R;A51:S | CHEMBL2106450 | 0 | 6 | 19,175 | [
"\n RDKit 3D\n\n113118 0 0 0 0 0 0 0 0999 V2000\n -0.0618 5.7259 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5106 4.1728 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2598 4.4654 0.6321 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6568 3.5417 1.6095 O ... |
CHEMBL2106514::en3_A1:R;A4:S;A5:S;A14:R;A16:S;A19:S;A21:S | CHEMBL2106514 | 3 | 1 | 19,181 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.8831 2.0244 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6238 0.3627 0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9083 -0.0180 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3740 -0.6409 0.9708 C ... |
CHEMBL2106613::en0_A7:S;A11:R;A12:S;A21:S;A26:S | CHEMBL2106613 | 0 | 1 | 19,182 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.8512 2.7276 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0862 1.3056 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1087 1.2866 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7032 0.6470 -0.1737 O ... |
CHEMBL2106666::en0_A5:R;A7:R;A10:R;A12:S | CHEMBL2106666 | 0 | 1 | 19,183 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.8621 -0.4183 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6894 -0.2919 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7787 -0.4134 1.3294 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6497 -0.1255 1.0315 C ... |
CHEMBL2106613::en4_A7:S;A11:R;A12:R;A21:S;A26:S | CHEMBL2106613 | 4 | 1 | 19,184 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 5.4868 -2.7178 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8390 -1.6197 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0266 -1.1826 -1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3709 -0.5164 -0.1835 O ... |
CHEMBL2106666::en2_A5:R;A7:S;A10:R;A12:S | CHEMBL2106666 | 2 | 1 | 19,185 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 5.0436 -0.3409 0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8391 -0.3939 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0120 -0.0361 1.2430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8542 0.0705 0.9202 C ... |
CHEMBL2106666::en1_A5:S;A7:R;A10:R;A12:S | CHEMBL2106666 | 1 | 1 | 19,186 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7896 1.0994 -0.2124 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6102 0.5339 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6885 1.6810 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5524 1.2740 -0.0310 C ... |
CHEMBL2106666::en4_A5:R;A7:R;A10:S;A12:S | CHEMBL2106666 | 4 | 1 | 19,187 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7669 -0.6264 -0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6050 -0.6027 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6910 -1.2738 -0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5804 -1.1043 -0.2184 C ... |
CHEMBL2106666::en3_A5:S;A7:S;A10:R;A12:S | CHEMBL2106666 | 3 | 1 | 19,188 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.1234 -0.2950 -0.4878 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7851 -0.2929 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8309 -0.9966 -0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5442 -0.8266 0.0421 C ... |
CHEMBL2106685::en0_A13:S;A16:R;A18:S;A20:S | CHEMBL2106685 | 0 | 3 | 19,189 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 8.8183 1.0051 -1.8734 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9410 0.5439 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7742 0.4412 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9368 -0.4661 -1.1188 C ... |
CHEMBL2106571::en4_A1:S;A4:R;A5:R;A15:R;A17:S;A20:S | CHEMBL2106571 | 4 | 1 | 19,192 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -2.7062 0.1806 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4529 0.3766 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7837 1.9691 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2077 1.8375 0.3809 C ... |
CHEMBL2106450::en3_A2:S;A4:R;A7:S;A10:R;A12:S;A17:S;A33:R;A41:S;A42:S;A47:S;A51:R | CHEMBL2106450 | 3 | 4 | 19,193 | [
"\n RDKit 3D\n\n113118 0 0 0 0 0 0 0 0999 V2000\n -5.1139 5.1732 4.2346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5008 3.9350 3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5937 3.2938 2.7553 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0045 1.9856 2.3280 O ... |
CHEMBL2106658::en0_A6:R;A11:S;A15:S;A25:S | CHEMBL2106658 | 0 | 3 | 19,197 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 9.0256 1.0339 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0483 1.2764 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2091 0.4059 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2393 0.1890 0.0157 C ... |
CHEMBL2106658::en1_A6:S;A11:S;A15:S;A25:S | CHEMBL2106658 | 1 | 3 | 19,200 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 5.3587 2.1674 -3.7818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0888 1.7831 -3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2151 1.2153 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4152 -0.1248 -1.9966 C ... |
CHEMBL2106449::en1_A3:R;A7:S;A9:R;A14:S;A30:S;A38:S;A39:S;A41:S;A44:S;A47:S;A49:R | CHEMBL2106449 | 1 | 3 | 19,203 | [
"\n RDKit 3D\n\n110115 0 0 0 0 0 0 0 0999 V2000\n -5.3359 6.0583 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1516 4.8489 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0689 4.0848 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9699 2.9335 0.3477 C ... |
CHEMBL2106554::en1_A8:S;A14:R;A16:R;A17:S;A19:S;A27:S;A29:S;A31:R;A34:R | CHEMBL2106554 | 1 | 1 | 19,206 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 4.3548 2.3176 -4.1322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5360 0.7870 -3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4495 0.9063 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3874 0.6047 -2.5171 O ... |
CHEMBL2106658::en2_A6:R;A11:R;A15:S;A25:S | CHEMBL2106658 | 2 | 4 | 19,207 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 6.4042 -0.8428 -2.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0832 -1.5260 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1666 -1.2065 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0823 -0.0345 0.3382 C ... |
CHEMBL2106554::en3_A8:S;A14:S;A16:R;A17:S;A19:S;A27:S;A29:S;A31:R;A34:R | CHEMBL2106554 | 3 | 1 | 19,211 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 5.8016 3.4338 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4558 2.3905 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8777 1.2989 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3237 0.1683 0.8048 O ... |
CHEMBL2106554::en4_A8:R;A14:R;A16:S;A17:S;A19:S;A27:S;A29:S;A31:R;A34:R | CHEMBL2106554 | 4 | 1 | 19,212 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 5.4640 0.3526 3.4183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8099 1.4813 3.6766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6636 1.7730 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6299 2.0425 3.0578 O ... |
CHEMBL2106658::en3_A6:S;A11:R;A15:S;A25:S | CHEMBL2106658 | 3 | 3 | 19,213 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -8.9376 2.0771 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8272 1.8872 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2428 0.7985 -0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2114 0.3767 0.3569 C ... |
CHEMBL2106658::en4_A6:R;A11:S;A15:R;A25:S | CHEMBL2106658 | 4 | 4 | 19,216 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 7.3677 -0.5376 -3.6257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1183 -0.4988 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2393 -0.5080 -1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4486 0.4175 -0.8450 C ... |
CHEMBL2106758::en0_A1:R | CHEMBL2106758 | 0 | 4 | 19,220 | [
"\n RDKit 3D\n\n 30 29 0 0 0 0 0 0 0 0999 V2000\n -2.3100 -1.3744 0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6078 -0.2973 -0.1606 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3101 1.0674 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7211 1.2011 1.0168 C ... |
CHEMBL2106758::en1_A1:S | CHEMBL2106758 | 1 | 2 | 19,224 | [
"\n RDKit 3D\n\n 30 29 0 0 0 0 0 0 0 0999 V2000\n -3.6591 -1.0714 0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6060 0.1180 0.2384 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2190 0.7230 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9708 0.2248 0.4828 C ... |
CHEMBL2106613::en2_A7:S;A11:S;A12:S;A21:S;A26:S | CHEMBL2106613 | 2 | 1 | 19,226 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.5646 0.7658 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4071 -0.0083 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3688 -0.8187 -0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4478 0.9411 -1.5757 O ... |
CHEMBL2106685::en2_A13:S;A16:S;A18:S;A20:S | CHEMBL2106685 | 2 | 2 | 19,227 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 7.5833 2.5521 2.0928 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9406 1.5698 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0660 0.8208 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8700 0.6818 1.8286 C ... |
CHEMBL2106613::en3_A7:R;A11:S;A12:S;A21:S;A26:S | CHEMBL2106613 | 3 | 1 | 19,229 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 7.0319 -2.0646 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3425 -1.2174 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5990 -0.6146 0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4514 -0.5538 -1.0922 O ... |
CHEMBL2106685::en4_A13:S;A16:R;A18:R;A20:S | CHEMBL2106685 | 4 | 4 | 19,230 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 8.6087 -2.2589 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7385 -1.8276 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5881 -0.8313 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4248 -1.4958 -0.7735 C ... |
CHEMBL2106589::en1_A28:S;A30:R;A33:R;A35:S | CHEMBL2106589 | 1 | 20 | 19,234 | [
"\n RDKit 3D\n\n 95 96 0 0 0 0 0 0 0 0999 V2000\n 12.5118 1.1168 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0380 -0.3255 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2806 -1.3717 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1387 -1.7169 -0.1298 C ... |
CHEMBL2106670::en1_A1:R;A6:R;A9:R;A10:R;A29:R;A32:S | CHEMBL2106670 | 1 | 1 | 19,254 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -9.0380 0.3645 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5457 0.5555 1.6182 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.0251 -0.1921 2.5753 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5538 0.9217 0.3670 C ... |
CHEMBL2106554::en2_A8:R;A14:S;A16:R;A17:S;A19:S;A27:S;A29:S;A31:R;A34:R | CHEMBL2106554 | 2 | 1 | 19,255 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 6.7311 2.9669 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5144 2.3191 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7479 1.6860 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2503 0.6807 -1.0658 O ... |
CHEMBL2106664::en4_A5:S;A10:R;A11:R;A14:S;A16:R;A24:R;A25:S | CHEMBL2106664 | 4 | 1 | 19,256 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -7.9052 -2.5493 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3196 -2.5155 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9603 -0.8303 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6483 0.0414 0.9671 O ... |
CHEMBL2106685::en1_A13:R;A16:R;A18:S;A20:S | CHEMBL2106685 | 1 | 4 | 19,257 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 8.4958 -2.2768 0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6776 -1.7857 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5848 -0.7243 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5444 0.3964 0.9489 C ... |
CHEMBL2106664::en2_A5:S;A10:S;A11:S;A14:S;A16:R;A24:R;A25:S | CHEMBL2106664 | 2 | 1 | 19,261 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 7.1014 -1.6276 -2.7718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9176 -1.8895 -1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9421 -0.6098 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0080 -0.2233 -0.2082 O ... |
CHEMBL2106664::en0_A5:S;A10:R;A11:S;A14:S;A16:R;A24:R;A25:S | CHEMBL2106664 | 0 | 1 | 19,262 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 8.3042 -1.3784 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2034 -0.7243 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5326 0.1021 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1667 0.4133 0.6669 O ... |
CHEMBL2106670::en0_A1:S;A6:R;A9:R;A10:R;A29:R;A32:S | CHEMBL2106670 | 0 | 1 | 19,263 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.7017 -1.3548 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6768 -2.2765 -1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.7009 -3.1049 -0.9867 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4849 -1.0416 0.0274 C ... |
CHEMBL2106664::en3_A5:R;A10:S;A11:S;A14:S;A16:R;A24:R;A25:S | CHEMBL2106664 | 3 | 1 | 19,264 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 8.1087 -1.5346 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6789 -1.6254 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2516 0.0042 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0626 0.9173 -0.4280 O ... |
CHEMBL2106664::en1_A5:R;A10:R;A11:S;A14:S;A16:R;A24:R;A25:S | CHEMBL2106664 | 1 | 1 | 19,265 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -7.5223 0.0292 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4347 1.1154 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0304 1.8077 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7690 2.7167 0.6158 O ... |
CHEMBL2106670::en2_A1:S;A6:S;A9:R;A10:R;A29:R;A32:S | CHEMBL2106670 | 2 | 1 | 19,266 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -8.1811 -0.6107 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3815 -1.7601 1.1938 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.0407 -1.5582 2.4633 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8013 -1.1624 1.3240 C ... |
CHEMBL2106670::en3_A1:R;A6:S;A9:R;A10:R;A29:R;A32:S | CHEMBL2106670 | 3 | 1 | 19,267 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 7.3665 -2.3436 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6363 -1.1301 0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.5368 -0.9416 -1.4164 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7675 -0.0232 0.7459 C ... |
CHEMBL2106789::en1_A1:R;A3:S | CHEMBL2106789 | 1 | 1 | 19,268 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 1.3687 -1.0619 -2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9034 -1.7676 -0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.9417 -1.6855 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4219 -0.5002 0.7065 C ... |
CHEMBL2106670::en4_A1:S;A6:R;A9:S;A10:R;A29:R;A32:S | CHEMBL2106670 | 4 | 1 | 19,269 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.3925 -3.0203 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1533 -2.7318 -1.0854 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.1817 -3.0003 -2.0208 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1718 -1.0233 -1.0877 C ... |
CHEMBL2106789::en3_A1:R;A3:R | CHEMBL2106789 | 3 | 1 | 19,270 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 0.4311 -2.5958 -1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9082 -1.9559 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1777 -1.1352 -0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5912 -0.0724 0.1258 C ... |
CHEMBL2106789::en0_A1:S;A3:S | CHEMBL2106789 | 0 | 1 | 19,271 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -1.5039 0.3478 -2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2050 -0.8649 -1.4902 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3964 -0.7093 -0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2163 -1.1789 0.5482 C ... |
CHEMBL2106685::en3_A13:R;A16:S;A18:S;A20:S | CHEMBL2106685 | 3 | 3 | 19,272 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 8.5857 -0.7222 -1.9623 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7099 -0.6832 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5481 -0.1769 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6327 -1.1840 -0.4867 C ... |
CHEMBL2106671::en2_A1:S;A3:R;A5:R;A8:S;A11:R;A12:S;A15:S;A21:R | CHEMBL2106671 | 2 | 1 | 19,275 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.8894 -0.9414 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0360 -0.1537 -0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7716 1.3532 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3452 1.1392 -1.1714 C ... |
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