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 |
|---|---|---|---|---|---|
CHEMBL2105448::en1_A10:R;A14:S;A28:S | CHEMBL2105448 | 1 | 4 | 16,575 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 4.2731 -0.1656 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7700 -1.7485 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7344 -1.5725 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1447 -1.1188 -1.0036 C ... |
CHEMBL2105448::en2_A10:S;A14:R;A28:S | CHEMBL2105448 | 2 | 5 | 16,579 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 8.2203 -0.4713 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4450 -0.5519 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1712 -0.9634 -0.4208 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2205 -2.4209 -0.7276 C ... |
CHEMBL2105430::en0_A15:S;A19:S;A30:S | CHEMBL2105430 | 0 | 5 | 16,584 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 7.3457 -0.3152 -3.2852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6732 -1.0245 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3972 0.2480 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4712 -1.1944 -1.1062 C ... |
CHEMBL2105470::en2_A1:R;A3:R;A8:S | CHEMBL2105470 | 2 | 1 | 16,589 | [
"\n RDKit 3D\n\n 28 28 0 0 0 0 0 0 0 0999 V2000\n 3.0537 0.2662 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8659 0.2932 0.4724 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3994 -0.8043 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3747 -1.6171 -0.1745 S ... |
CHEMBL2105373::en3_A3:S;A6:S;A7:S;A12:R;A23:R;A25:R;A28:S | CHEMBL2105373 | 3 | 2 | 16,590 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n -7.4004 -1.2245 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0944 -1.1822 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1003 -0.5360 1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6462 -1.4158 -0.1498 C ... |
CHEMBL2105430::en3_A15:R;A19:R;A30:S | CHEMBL2105430 | 3 | 6 | 16,592 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 5.2573 3.8483 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3578 2.6072 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3621 3.4104 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7574 1.6270 -0.7806 C ... |
CHEMBL2105440::en4_A2:R;A6:R;A7:S;A16:R;A19:S | CHEMBL2105440 | 4 | 1 | 16,598 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.2950 -1.3512 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4665 -0.8630 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6451 0.2259 -0.3223 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2788 0.4601 0.8721 O ... |
CHEMBL2105502::en0_A5:R;A18:R;A25:S | CHEMBL2105502 | 0 | 2 | 16,599 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.9016 -0.6921 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5488 -0.3824 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3376 -1.1340 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3959 -2.2615 0.3912 C ... |
CHEMBL2105430::en1_A15:R;A19:S;A30:S | CHEMBL2105430 | 1 | 4 | 16,601 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 5.3103 0.2074 -3.9083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5960 -0.4474 -2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9295 0.3755 -3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5494 0.1813 -1.5474 C ... |
CHEMBL2105470::en4_A1:R;A3:S;A8:R | CHEMBL2105470 | 4 | 1 | 16,605 | [
"\n RDKit 3D\n\n 28 28 0 0 0 0 0 0 0 0999 V2000\n 2.6610 -0.1063 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6059 -1.1923 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9524 -1.7333 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0672 -0.7365 -1.5869 S ... |
CHEMBL2105532::en0_A5:S | CHEMBL2105532 | 0 | 1 | 16,606 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 4.7698 -0.5657 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6450 -0.5248 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5672 -1.0976 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4808 -0.8185 0.0020 C ... |
CHEMBL2105430::en2_A15:S;A19:R;A30:S | CHEMBL2105430 | 2 | 5 | 16,607 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 8.8154 -1.4686 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9958 -0.6138 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8167 0.5402 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4693 0.4133 0.4756 C ... |
CHEMBL2105470::en1_A1:S;A3:S;A8:S | CHEMBL2105470 | 1 | 1 | 16,612 | [
"\n RDKit 3D\n\n 28 28 0 0 0 0 0 0 0 0999 V2000\n 2.9820 0.2375 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6207 -0.1084 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2573 -1.3582 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4196 -1.5682 -0.8825 S ... |
CHEMBL2105529::en2_A3:S;A6:R | CHEMBL2105529 | 2 | 1 | 16,613 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -1.6692 0.0531 2.2752 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6984 -0.3108 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6410 -0.3305 0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7452 -0.4293 0.9431 C ... |
CHEMBL2105460::en0_A4:S;A11:S;A18:S;A25:S;A30:R;A32:S | CHEMBL2105460 | 0 | 1 | 16,614 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -5.1943 -4.1432 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3197 -3.5704 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0285 -3.7505 0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8238 -2.2088 -0.8154 O ... |
CHEMBL2105532::en1_A5:R | CHEMBL2105532 | 1 | 1 | 16,615 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 4.7191 2.2530 -0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6975 1.2419 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4434 0.6994 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3771 -0.1144 0.9731 C ... |
CHEMBL2105529::en0_A3:S;A6:S | CHEMBL2105529 | 0 | 2 | 16,616 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.2962 -0.2467 2.1699 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5186 -0.4165 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5383 -0.2911 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6938 -0.4870 0.6977 C ... |
CHEMBL2105502::en3_A5:S;A18:S;A25:S | CHEMBL2105502 | 3 | 1 | 16,618 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 5.5484 -4.0938 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9696 -3.3909 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6566 -2.9626 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1432 -1.9604 -0.1411 C ... |
CHEMBL2105460::en1_A4:R;A11:S;A18:S;A25:S;A30:R;A32:S | CHEMBL2105460 | 1 | 1 | 16,619 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -6.4532 -4.2262 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0324 -3.9194 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3705 -4.1751 -1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5162 -2.6896 0.1790 O ... |
CHEMBL2105529::en3_A3:R;A6:R | CHEMBL2105529 | 3 | 2 | 16,620 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.5211 2.3172 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5730 0.9415 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4709 0.4553 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6785 1.1032 -0.0539 C ... |
CHEMBL2105460::en2_A4:S;A11:R;A18:S;A25:S;A30:R;A32:S | CHEMBL2105460 | 2 | 1 | 16,622 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -5.8862 -3.2405 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3084 -3.2533 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4569 -3.7569 0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9058 -1.9927 -0.2873 O ... |
CHEMBL2105448::en4_A10:S;A14:S;A28:R | CHEMBL2105448 | 4 | 5 | 16,623 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 4.2890 2.4515 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6019 1.5903 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5902 1.8468 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8719 1.4111 0.4774 C ... |
CHEMBL2105502::en1_A5:S;A18:R;A25:S | CHEMBL2105502 | 1 | 1 | 16,628 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -6.1252 -0.8038 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2399 -1.3178 -0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8572 -1.2864 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9960 -1.6607 -1.3650 C ... |
CHEMBL2105403::en2_A2:R;A3:S;A5:R;A7:R;A8:R;A10:S;A12:S;A19:S;A21:S;A24:S;A28:R | CHEMBL2105403 | 2 | 3 | 16,629 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -4.6540 1.9706 -3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0905 0.7166 -2.5387 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5528 0.9416 -1.1866 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9309 0.7345 -1.1828 C ... |
CHEMBL2105529::en1_A3:R;A6:S | CHEMBL2105529 | 1 | 2 | 16,632 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 0.9910 1.7698 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4032 0.6077 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5881 -0.1483 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6937 -0.0565 -0.2847 C ... |
CHEMBL2105460::en3_A4:R;A11:R;A18:S;A25:S;A30:R;A32:S | CHEMBL2105460 | 3 | 1 | 16,634 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -5.6405 -4.2491 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4178 -3.7077 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8214 -3.8519 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0063 -2.4162 0.4724 O ... |
CHEMBL2105460::en4_A4:S;A11:S;A18:R;A25:S;A30:R;A32:S | CHEMBL2105460 | 4 | 1 | 16,635 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -3.6051 3.0735 2.5737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6375 2.3986 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1028 3.2306 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9968 1.3532 1.1171 O ... |
CHEMBL2105502::en4_A5:R;A18:R;A25:R | CHEMBL2105502 | 4 | 2 | 16,636 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 6.9629 -0.3975 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8200 -0.4180 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7965 0.0817 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5995 0.2266 1.0691 C ... |
CHEMBL2105403::en0_A2:S;A3:R;A5:S;A7:S;A8:S;A10:S;A12:R;A19:S;A21:S;A24:R;A28:S | CHEMBL2105403 | 0 | 3 | 16,638 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -5.6154 -1.8255 3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2804 -1.7865 1.8102 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8279 -0.2311 1.4288 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2463 0.0482 1.6286 C ... |
CHEMBL2105502::en2_A5:R;A18:S;A25:S | CHEMBL2105502 | 2 | 1 | 16,641 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.6032 -3.9020 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1239 -2.8657 -1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9110 -2.5325 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2859 -1.2467 0.4483 C ... |
CHEMBL2105403::en1_A2:R;A3:S;A5:S;A7:R;A8:R;A10:R;A12:S;A19:S;A21:S;A24:R;A28:R | CHEMBL2105403 | 1 | 3 | 16,642 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -7.1492 -0.1061 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9554 0.6226 -1.0743 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6792 0.2482 -1.5333 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8112 -0.4402 -0.3776 C ... |
CHEMBL2105418::en1_A2:R;A5:R | CHEMBL2105418 | 1 | 1 | 16,645 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -5.9951 -0.0223 -1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5526 -1.3421 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2533 -0.8743 0.6262 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9351 -0.9097 -0.2817 C ... |
CHEMBL2105469::en3_A1:S;A6:R;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL2105469 | 3 | 1 | 16,646 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.4634 1.5343 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6980 0.5691 0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9181 1.6202 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9466 1.2154 2.1318 C ... |
CHEMBL2105469::en1_A1:S;A6:S;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL2105469 | 1 | 1 | 16,647 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.5891 -0.0587 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9116 0.1342 -0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3654 1.7471 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6306 1.8602 1.3759 C ... |
CHEMBL2105469::en2_A1:R;A6:R;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL2105469 | 2 | 1 | 16,648 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.1308 0.1455 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6737 -0.0846 0.8035 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4428 1.2633 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5374 0.8291 -0.2802 C ... |
CHEMBL2105403::en4_A2:S;A3:S;A5:R;A7:S;A8:S;A10:R;A12:S;A19:R;A21:S;A24:R;A28:R | CHEMBL2105403 | 4 | 3 | 16,649 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.8736 0.8044 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3465 0.7891 1.9252 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5529 0.1808 1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1060 0.8353 0.8241 C ... |
CHEMBL2105469::en0_A1:R;A6:S;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL2105469 | 0 | 1 | 16,652 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.3196 1.9121 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3814 0.9012 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9684 2.0486 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3559 1.8257 1.4997 C ... |
CHEMBL2105521::en2_A2:R;A4:S;A8:S;A10:S;A12:R;A14:S;A17:R;A19:S;A21:S | CHEMBL2105521 | 2 | 1 | 16,653 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 1.7408 2.8023 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4979 1.4624 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0506 0.8656 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1559 0.4966 -0.7348 O ... |
CHEMBL2105403::en3_A2:S;A3:S;A5:R;A7:S;A8:S;A10:S;A12:S;A19:S;A21:S;A24:S;A28:R | CHEMBL2105403 | 3 | 4 | 16,654 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 4.5421 2.9653 1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 2.3901 0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3261 1.3560 -0.0565 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9213 0.0643 0.7082 C ... |
CHEMBL2105545::en2_A2:S;A18:R;A23:S;A27:S | CHEMBL2105545 | 2 | 1 | 16,658 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 0.2156 -3.3815 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2155 -2.4366 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9077 -1.0726 -0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0005 -1.6282 -1.1838 C ... |
CHEMBL2105551::en0_A7:S | CHEMBL2105551 | 0 | 1 | 16,659 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -1.5425 1.7262 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6284 0.0489 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9657 0.0740 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4751 -0.6422 -0.9317 C ... |
CHEMBL2105514::en0_A4:R;A12:R;A14:R;A17:R;A19:R;A22:S;A27:R | CHEMBL2105514 | 0 | 1 | 16,660 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -1.5357 5.0571 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8416 3.4334 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7971 3.1079 -2.2004 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5278 2.7485 -0.7993 S ... |
CHEMBL2105514::en4_A4:R;A12:R;A14:S;A17:R;A19:R;A22:S;A27:R | CHEMBL2105514 | 4 | 1 | 16,661 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -1.2224 4.9914 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2389 3.4493 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1979 3.4442 -2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2389 2.3238 -0.1808 S ... |
CHEMBL2105551::en1_A7:R | CHEMBL2105551 | 1 | 1 | 16,662 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n 1.3621 -0.5825 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4575 -0.1487 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8471 0.7670 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5080 -1.0303 -1.2860 C ... |
CHEMBL2105514::en1_A4:S;A12:R;A14:R;A17:R;A19:R;A22:S;A27:R | CHEMBL2105514 | 1 | 1 | 16,663 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -1.8648 5.3223 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4158 3.6991 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7197 3.5128 1.9691 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9587 2.7761 -0.1688 S ... |
CHEMBL2105514::en3_A4:S;A12:S;A14:R;A17:R;A19:R;A22:S;A27:R | CHEMBL2105514 | 3 | 1 | 16,664 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 1.1591 5.1867 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4309 3.5028 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8796 3.0918 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0915 2.9308 -0.8450 S ... |
CHEMBL2105521::en1_A2:S;A4:R;A8:S;A10:S;A12:R;A14:S;A17:R;A19:S;A21:S | CHEMBL2105521 | 1 | 1 | 16,665 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -4.2339 -2.5664 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9402 -2.1936 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6986 -0.5873 0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3515 -0.2948 0.6510 O ... |
CHEMBL2105559::en3_A2:R;A20:R | CHEMBL2105559 | 3 | 1 | 16,666 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -1.5394 2.7302 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9084 1.3552 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9184 0.1994 -0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0292 0.2303 0.5414 C ... |
CHEMBL2105537::en0_A20:S;A22:S;A24:R;A26:R;A28:S;A30:S;A33:S;A36:S | CHEMBL2105537 | 0 | 2 | 16,667 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 7.4968 3.7551 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4813 2.8814 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4429 2.3152 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4827 1.6390 -1.5328 C ... |
CHEMBL2105545::en3_A2:R;A18:R;A23:S;A27:S | CHEMBL2105545 | 3 | 1 | 16,669 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -3.1827 -1.1530 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5869 -1.1316 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7830 -1.5009 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8432 -3.0723 -0.9443 C ... |
CHEMBL2105521::en0_A2:R;A4:R;A8:S;A10:S;A12:R;A14:S;A17:R;A19:S;A21:S | CHEMBL2105521 | 0 | 1 | 16,670 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 1.6418 3.5066 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7677 2.4561 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6551 1.3447 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5348 0.8073 0.1321 O ... |
CHEMBL2105533::en1_A3:R;A7:R;A8:R;A19:R;A32:S | CHEMBL2105533 | 1 | 1 | 16,671 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -4.4169 -5.5230 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1513 -4.3453 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9648 -3.0074 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7128 -1.6322 -0.5124 C ... |
CHEMBL2105559::en0_A2:S;A20:S | CHEMBL2105559 | 0 | 1 | 16,672 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -3.2842 -0.7812 -2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9466 -1.0287 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8828 0.1789 -0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2070 0.2113 0.1939 C ... |
CHEMBL2105521::en3_A2:S;A4:S;A8:S;A10:S;A12:R;A14:S;A17:R;A19:S;A21:S | CHEMBL2105521 | 3 | 1 | 16,673 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 2.7225 -2.1951 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8860 -1.0668 0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9280 -0.7403 -0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7137 -0.5604 -0.9495 O ... |
CHEMBL2105545::en1_A2:R;A18:S;A23:S;A27:S | CHEMBL2105545 | 1 | 2 | 16,674 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -2.5555 -0.7045 -2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3229 -2.2357 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2681 -2.0760 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3044 -3.5043 0.5248 C ... |
CHEMBL2105559::en1_A2:R;A20:S | CHEMBL2105559 | 1 | 1 | 16,676 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.0913 1.3792 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7127 1.0789 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7234 0.1658 0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1088 0.4156 1.8216 C ... |
CHEMBL2105533::en0_A3:S;A7:R;A8:S;A19:S;A32:S | CHEMBL2105533 | 0 | 1 | 16,677 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -1.9930 5.2981 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5942 4.0480 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1136 3.3682 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7336 2.2924 0.1324 C ... |
CHEMBL2105565::en1_A12:S | CHEMBL2105565 | 1 | 4 | 16,678 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 4.8267 3.2968 -2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4582 1.9008 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7998 1.0867 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4744 -0.0717 -1.0539 C ... |
CHEMBL2105521::en4_A2:R;A4:R;A8:R;A10:S;A12:R;A14:S;A17:R;A19:S;A21:S | CHEMBL2105521 | 4 | 1 | 16,682 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 2.6999 0.6436 -2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0564 0.0202 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4599 -1.0293 -0.8526 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4282 -1.7860 -0.4438 O ... |
CHEMBL2105519::en0_A2:R;A4:R;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105519 | 0 | 1 | 16,683 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -2.9338 -3.8559 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6034 -3.1141 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5716 -1.4678 -0.9673 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4250 -1.2193 -1.8277 O ... |
CHEMBL2105565::en0_A12:R | CHEMBL2105565 | 0 | 5 | 16,684 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 5.5443 -1.7837 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7054 -1.3200 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9459 -1.8566 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2171 -1.2779 1.1919 C ... |
CHEMBL2105469::en4_A1:R;A6:S;A11:R;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL2105469 | 4 | 1 | 16,689 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.0766 -0.7404 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7585 -0.0245 0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4652 1.4688 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5489 1.5389 0.2193 C ... |
CHEMBL2105519::en2_A2:R;A4:S;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105519 | 2 | 1 | 16,690 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 2.8873 3.0988 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2102 2.8279 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6219 1.7823 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0968 1.6748 -1.4060 O ... |
CHEMBL2105533::en4_A3:S;A7:R;A8:R;A19:S;A32:S | CHEMBL2105533 | 4 | 1 | 16,691 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -1.3180 5.9056 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0629 4.5293 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6770 3.7357 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4875 2.5489 -0.8746 C ... |
CHEMBL2105519::en1_A2:S;A4:R;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105519 | 1 | 1 | 16,692 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 5.6216 -1.2294 -2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8114 -1.2420 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3561 -1.1385 -1.6386 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7820 -1.8347 -0.5919 O ... |
CHEMBL2105519::en3_A2:S;A4:S;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105519 | 3 | 1 | 16,693 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 5.8481 1.3403 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9991 0.4352 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5599 0.8284 1.4154 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3820 1.6189 0.3022 O ... |
CHEMBL2105519::en4_A2:R;A4:R;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105519 | 4 | 1 | 16,694 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 1.2786 -4.1778 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0812 -3.8196 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9365 -2.3576 -0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0928 -1.9674 1.3055 O ... |
CHEMBL2105567::en2_A16:S;A26:R | CHEMBL2105567 | 2 | 3 | 16,695 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 6.8252 2.3738 1.8997 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5205 2.0508 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9555 3.0115 -0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7064 1.0981 0.3931 C ... |
CHEMBL2105559::en2_A2:S;A20:R | CHEMBL2105559 | 2 | 1 | 16,698 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -3.1055 1.7248 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2538 0.2615 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8510 0.3407 0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3114 1.6497 -0.4169 C ... |
CHEMBL2105540::en3_A3:R;A7:S;A8:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2105540 | 3 | 1 | 16,699 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.7657 2.6546 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6810 1.0810 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6587 0.6476 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1985 0.7384 0.8611 C ... |
CHEMBL2105540::en4_A3:S;A7:R;A8:R;A17:R;A19:R;A20:R;A23:S | CHEMBL2105540 | 4 | 1 | 16,700 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.3575 0.7530 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1365 -0.3979 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9508 -0.7374 2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0764 -0.4648 -0.0681 C ... |
CHEMBL2105567::en0_A5:S;A16:S;A26:S | CHEMBL2105567 | 0 | 2 | 16,701 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -8.6574 0.2781 -0.6825 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8663 -0.4605 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3599 -0.9924 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3224 0.1249 0.5392 C ... |
CHEMBL2105545::en4_A2:S;A18:S;A23:R;A27:S | CHEMBL2105545 | 4 | 1 | 16,703 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -1.5148 -3.9685 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5814 -2.6820 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6578 -1.5174 0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6551 -2.0051 -0.5466 C ... |
CHEMBL2105514::en2_A4:R;A12:S;A14:R;A17:R;A19:R;A22:S;A27:R | CHEMBL2105514 | 2 | 1 | 16,704 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.1835 5.1767 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9180 3.5471 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5178 3.1693 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5115 2.9442 0.7471 S ... |
CHEMBL2105533::en2_A3:S;A7:S;A8:S;A19:S;A32:S | CHEMBL2105533 | 2 | 1 | 16,705 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -0.4801 -4.5648 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4998 -4.0153 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3693 -3.1447 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4156 -2.4613 -0.0962 C ... |
CHEMBL2105540::en0_A3:S;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2105540 | 0 | 1 | 16,706 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.4158 0.8074 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0625 0.4382 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7566 1.3617 1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0302 -0.5189 0.5251 C ... |
CHEMBL2105545::en0_A2:S;A18:S;A23:S;A27:S | CHEMBL2105545 | 0 | 2 | 16,707 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -0.5013 -3.9438 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1583 -2.8448 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2642 -1.6307 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8362 -2.3100 -1.4345 C ... |
CHEMBL2105537::en3_A20:R;A22:R;A24:R;A26:R;A28:S;A30:S;A33:S;A36:S | CHEMBL2105537 | 3 | 2 | 16,709 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 8.9873 1.1460 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2128 1.9841 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9187 1.9707 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2083 2.9899 0.4227 C ... |
CHEMBL2105567::en3_A5:R;A16:R;A26:R | CHEMBL2105567 | 3 | 3 | 16,711 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -8.0382 -1.1206 -0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5476 -0.0268 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2994 1.1144 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9500 0.3443 -0.5188 C ... |
CHEMBL2105540::en1_A3:R;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2105540 | 1 | 1 | 16,714 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.0319 0.8944 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0518 0.3537 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1012 0.9887 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0567 -0.4466 -0.5382 C ... |
CHEMBL2105533::en3_A3:R;A7:S;A8:S;A19:S;A32:S | CHEMBL2105533 | 3 | 1 | 16,715 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -3.8340 5.3486 -3.7419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5750 4.2336 -2.5334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4218 3.6549 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1466 2.7571 -0.4940 C ... |
CHEMBL2105540::en2_A3:S;A7:S;A8:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2105540 | 2 | 1 | 16,716 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 3.8190 -2.4214 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1707 -1.3340 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7083 -0.8715 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2434 -0.1456 0.4201 C ... |
CHEMBL2105616::en0_A4:R;A9:R | CHEMBL2105616 | 0 | 3 | 16,717 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n 2.9064 0.7589 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4636 -0.3732 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7072 -1.0541 -1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0651 0.0490 0.1957 N ... |
CHEMBL2105567::en1_A16:R;A26:S;A29:R | CHEMBL2105567 | 1 | 2 | 16,720 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -6.2039 2.4364 2.6255 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1982 0.9127 2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8626 0.3710 3.1125 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2381 0.6302 1.3274 C ... |
CHEMBL2105537::en4_A20:S;A22:S;A24:S;A26:R;A28:S;A30:S;A33:S;A36:S | CHEMBL2105537 | 4 | 2 | 16,722 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 8.6979 -1.2804 -3.0188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1254 -0.7914 -1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8062 -0.5165 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0683 -1.1398 -2.8414 C ... |
CHEMBL2105612::en4_A2:S;A13:R;A17:S;A22:S | CHEMBL2105612 | 4 | 4 | 16,724 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 3.9718 -1.4165 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5589 -1.5665 2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2675 -1.3932 0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7333 -0.2292 0.3039 O ... |
CHEMBL2105537::en2_A20:S;A22:R;A24:R;A26:R;A28:S;A30:S;A33:S;A36:S | CHEMBL2105537 | 2 | 2 | 16,728 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 9.2689 -1.6624 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7241 -1.8174 1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4332 -1.3347 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9493 -1.3469 2.4597 C ... |
CHEMBL2105616::en2_A4:R;A9:S | CHEMBL2105616 | 2 | 3 | 16,730 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n -5.8757 0.9581 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6013 -0.0900 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6318 -1.0634 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3332 0.7904 -0.1511 N ... |
CHEMBL2105616::en3_A4:S;A9:S | CHEMBL2105616 | 3 | 1 | 16,733 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n 5.6903 0.4222 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5165 -0.6084 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3626 -1.2898 2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6916 -0.0495 0.3799 N ... |
CHEMBL2105598::en0_A9:S;A13:R;A15:S;A18:R | CHEMBL2105598 | 0 | 4 | 16,734 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.7182 -3.5107 3.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0454 -3.2834 2.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7814 -3.7918 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8712 -1.7940 2.7143 O ... |
CHEMBL2105600::en0_A3:R;A20:R;A24:R;A28:R | CHEMBL2105600 | 0 | 1 | 16,738 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 5.3450 0.0042 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0224 -0.4087 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4969 0.4437 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2601 1.4004 -1.2739 C ... |
CHEMBL2105616::en1_A4:S;A9:R | CHEMBL2105616 | 1 | 4 | 16,739 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n -2.4822 -0.2598 2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9399 0.2723 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7919 0.9368 1.4299 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7837 0.5785 0.6291 N ... |
CHEMBL2105598::en2_A9:S;A13:S;A15:S;A18:R | CHEMBL2105598 | 2 | 5 | 16,743 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 4.0276 5.2631 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9289 3.6427 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3303 3.4158 1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4176 3.1134 -0.3738 O ... |
CHEMBL2105604::en1_A5:R;A7:S;A11:S;A12:R;A25:R;A27:S | CHEMBL2105604 | 1 | 3 | 16,748 | [
"\n RDKit 3D\n\n 63 64 0 0 0 0 0 0 0 0999 V2000\n -3.5900 -1.6812 -4.6018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4862 -1.0306 -3.7328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9234 -0.5102 -2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2685 -0.3245 -1.3056 C ... |
CHEMBL2105543::en2_A4:R;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105543 | 2 | 1 | 16,751 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 4.6665 -1.2059 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2380 -1.4412 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7860 -2.6397 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9986 -0.4064 1.8812 O ... |
CHEMBL2105631::en0_A2:S | CHEMBL2105631 | 0 | 4 | 16,752 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 7.9350 -1.4167 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0362 -2.6220 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6492 -2.1994 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7238 -3.1343 -1.0186 C ... |
CHEMBL2105543::en3_A4:S;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105543 | 3 | 1 | 16,756 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 5.1987 0.5032 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8147 0.1346 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6104 0.7324 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5501 -1.0599 -1.2215 O ... |
CHEMBL2105612::en0_A2:S;A13:R;A17:R;A22:S | CHEMBL2105612 | 0 | 3 | 16,757 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -3.5738 -3.2268 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8793 -2.0387 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2271 -1.3264 0.4712 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8586 0.0231 0.4026 O ... |
CHEMBL2105543::en4_A4:R;A6:R;A7:R;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2105543 | 4 | 1 | 16,760 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 1.3120 -1.9529 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2840 -1.2869 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7383 -1.6429 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4119 0.2203 1.5609 O ... |
CHEMBL2105612::en3_A2:R;A13:S;A17:R;A22:S | CHEMBL2105612 | 3 | 3 | 16,761 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 2.1041 1.8877 2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5334 2.1737 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5686 1.2524 0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7644 0.3955 0.4885 O ... |
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