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 |
|---|---|---|---|---|---|
CHEMBL2106233::en2_A13:R;A14:R;A17:S;A19:R;A31:R | CHEMBL2106233 | 2 | 1 | 18,473 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 8.9288 -1.5604 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3541 -0.5005 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0373 -0.0793 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9695 0.3241 1.1328 O ... |
CHEMBL2106161::en2_A1:S;A3:R;A5:R;A7:S;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL2106161 | 2 | 1 | 18,474 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n 1.8566 -1.7228 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6346 -0.8332 -0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0222 -1.1812 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6023 -1.2063 -1.6454 C ... |
CHEMBL2106248::en3_A3:R;A8:R | CHEMBL2106248 | 3 | 6 | 18,475 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -3.9324 -1.6035 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6902 -1.2878 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6454 -1.5443 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0328 0.2385 -0.7570 C ... |
CHEMBL2106161::en3_A1:R;A3:R;A5:R;A7:S;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL2106161 | 3 | 1 | 18,481 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -2.4008 -1.8568 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8889 -0.8572 0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4226 -0.8471 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4084 0.1522 -1.3167 C ... |
CHEMBL2106158::en1_A9:S;A11:S;A12:R;A29:R;A31:S;A34:S | CHEMBL2106158 | 1 | 5 | 18,482 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.9082 -2.3982 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4787 -1.7920 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0746 -1.3717 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9386 -1.4827 -0.2304 C ... |
CHEMBL2106233::en4_A13:R;A14:S;A17:R;A19:R;A31:R | CHEMBL2106233 | 4 | 2 | 18,487 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 9.3298 -0.0801 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5173 -0.9997 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0847 -0.6752 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7789 -0.4651 2.2756 O ... |
CHEMBL2106161::en4_A1:S;A3:S;A5:S;A7:S;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL2106161 | 4 | 1 | 18,489 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -2.5349 -1.6725 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8869 -0.5162 0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3240 -0.0286 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2426 1.0420 1.9036 C ... |
CHEMBL2106177::en0_A3:R;A9:R;A11:R;A12:S;A21:S;A23:S;A25:R;A28:R | CHEMBL2106177 | 0 | 1 | 18,490 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 3.3330 -2.3623 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0688 -1.6277 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4123 -1.6794 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5089 -0.0839 -0.1944 C ... |
CHEMBL2106158::en3_A9:S;A11:R;A12:R;A29:R;A31:S;A34:S | CHEMBL2106158 | 3 | 3 | 18,491 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 6.8615 2.2086 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6869 0.7283 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3920 0.4413 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3704 0.8698 0.0907 C ... |
CHEMBL2106218::en0_A1:S;A5:R;A6:S;A9:R;A11:R;A19:R;A21:R;A24:S | CHEMBL2106218 | 0 | 1 | 18,494 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 4.7324 -1.1440 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7719 -0.4767 0.6837 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4902 0.7071 1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0045 -1.0855 1.6563 C ... |
CHEMBL2106177::en1_A3:S;A9:R;A11:R;A12:S;A21:S;A23:S;A25:R;A28:R | CHEMBL2106177 | 1 | 1 | 18,495 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 3.4935 1.2726 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7267 -0.1557 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3657 -0.5678 2.6101 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5040 -0.4047 0.2334 C ... |
CHEMBL2106236::en2_A10:R;A11:R;A14:S;A16:S;A18:R;A21:R | CHEMBL2106236 | 2 | 1 | 18,496 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 6.5322 0.3724 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7250 -0.6587 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4200 -0.3905 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9581 0.4252 -1.2350 C ... |
CHEMBL2106047::en1_A1:R;A3:S;A6:S;A8:R;A39:R;A41:R;A43:S;A45:R;A47:R;A49:S | CHEMBL2106047 | 1 | 7 | 18,497 | [
"\n RDKit 3D\n\n 92 97 0 0 0 0 0 0 0 0999 V2000\n -4.7058 4.3941 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1518 3.2730 -0.6844 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8986 2.1202 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5819 1.5500 0.6321 C ... |
CHEMBL2106236::en0_A10:R;A11:S;A14:S;A16:S;A18:R;A21:R | CHEMBL2106236 | 0 | 1 | 18,504 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 6.5138 -0.3517 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6281 0.2542 0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3333 0.2116 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9804 -0.7849 -0.3207 C ... |
CHEMBL2106236::en1_A10:S;A11:S;A14:S;A16:S;A18:R;A21:R | CHEMBL2106236 | 1 | 1 | 18,505 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 6.4432 0.0335 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7263 -0.6844 -0.4221 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3821 -0.3194 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8178 0.2982 -1.5903 C ... |
CHEMBL2106177::en4_A3:R;A9:R;A11:S;A12:S;A21:S;A23:S;A25:R;A28:R | CHEMBL2106177 | 4 | 1 | 18,506 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -3.9602 2.1843 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4005 1.2068 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6892 1.7345 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4098 0.1197 -0.4792 C ... |
CHEMBL2106248::en2_A3:S;A8:R | CHEMBL2106248 | 2 | 6 | 18,507 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -2.6184 -0.2407 2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6222 -0.8306 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7392 -1.6244 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2656 0.3983 -0.3060 C ... |
CHEMBL2106233::en1_A13:S;A14:S;A17:S;A19:R;A31:R | CHEMBL2106233 | 1 | 1 | 18,513 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 9.4390 0.2537 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3530 1.0254 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0863 0.5497 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0716 -0.5982 0.3215 O ... |
CHEMBL2106290::en3_A8:R | CHEMBL2106290 | 3 | 1 | 18,514 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 6.4062 0.0556 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5086 -1.2225 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2146 -0.4894 -1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5150 -0.5574 -0.6157 C ... |
CHEMBL2106290::en2_A8:S | CHEMBL2106290 | 2 | 2 | 18,515 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 6.0687 -0.0135 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8451 -0.1690 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5558 0.5241 -0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6535 -0.4270 -0.8609 C ... |
CHEMBL2106177::en3_A3:S;A9:S;A11:R;A12:S;A21:S;A23:S;A25:R;A28:R | CHEMBL2106177 | 3 | 1 | 18,517 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 2.8810 1.6642 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4867 0.0414 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4155 -0.4380 -2.6637 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2926 -0.3916 -0.2968 C ... |
CHEMBL2106274::en0_A4:R;A13:R;A17:S;A18:S | CHEMBL2106274 | 0 | 1 | 18,518 | [
"\n RDKit 3D\n\n 41 45 0 0 0 0 0 0 0 0999 V2000\n 3.5398 1.1628 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3147 0.5252 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4426 -0.5121 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1690 -0.9475 -1.4412 C ... |
CHEMBL2106236::en3_A10:S;A11:R;A14:S;A16:S;A18:R;A21:R | CHEMBL2106236 | 3 | 1 | 18,519 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 6.5288 -0.0998 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6158 -1.1811 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4179 -0.4656 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1205 0.8241 0.3842 C ... |
CHEMBL2106293::en4_A5:S;A10:S;A15:S | CHEMBL2106293 | 4 | 4 | 18,520 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -8.4909 -0.2280 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9079 0.9208 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3545 1.2661 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5826 0.2957 0.1718 C ... |
CHEMBL2106218::en3_A1:R;A5:S;A6:S;A9:R;A11:R;A19:R;A21:R;A24:S | CHEMBL2106218 | 3 | 1 | 18,524 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 4.9461 -0.5328 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7789 0.1422 0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4201 0.6200 2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1122 1.6586 0.0974 C ... |
CHEMBL2106218::en1_A1:R;A5:R;A6:S;A9:R;A11:R;A19:R;A21:R;A24:S | CHEMBL2106218 | 1 | 1 | 18,525 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -5.1582 -0.6011 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5477 -0.8123 -0.4204 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0596 -1.8869 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9637 -0.4490 -1.8832 C ... |
CHEMBL2106274::en1_A4:R;A13:S;A17:S;A18:S | CHEMBL2106274 | 1 | 1 | 18,526 | [
"\n RDKit 3D\n\n 41 45 0 0 0 0 0 0 0 0999 V2000\n 2.9555 -1.9402 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7863 -1.4286 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6852 -0.3128 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3863 0.3194 1.7452 C ... |
CHEMBL2106218::en4_A1:S;A5:R;A6:R;A9:R;A11:R;A19:R;A21:R;A24:S | CHEMBL2106218 | 4 | 1 | 18,527 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -4.9938 1.1646 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0727 0.1932 0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8558 -0.5723 1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3498 1.2790 1.5496 C ... |
CHEMBL2106233::en0_A13:R;A14:S;A17:S;A19:R;A31:R | CHEMBL2106233 | 0 | 1 | 18,528 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 9.4959 0.3060 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4194 1.0117 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1367 0.4709 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1033 -0.7560 0.5753 O ... |
CHEMBL2106293::en0_A5:S;A10:S;A15:R | CHEMBL2106293 | 0 | 4 | 18,529 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -7.2825 -1.4651 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1882 -0.2755 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7930 0.6307 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6292 -0.1081 0.3826 C ... |
CHEMBL2106236::en4_A10:R;A11:S;A14:R;A16:S;A18:R;A21:R | CHEMBL2106236 | 4 | 1 | 18,533 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 5.6594 3.2230 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5018 3.6290 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4504 3.0252 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3133 3.6234 0.5272 C ... |
CHEMBL2106325::en2_A7:S;A12:R;A13:S | CHEMBL2106325 | 2 | 1 | 18,534 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.7018 0.4657 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4300 -0.3200 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2992 -1.2063 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1196 -1.7543 1.5545 C ... |
CHEMBL2106258::en2_A6:R;A14:S;A16:R;A19:R;A21:R;A24:S;A30:R | CHEMBL2106258 | 2 | 1 | 18,535 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 2.0287 4.2836 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1849 3.0144 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1531 3.1482 -2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6906 1.8964 -0.8626 O ... |
CHEMBL2106293::en2_A5:S;A10:R;A15:R | CHEMBL2106293 | 2 | 3 | 18,536 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n 7.8105 1.8293 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9188 0.9583 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6681 -0.2672 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8590 -1.0512 1.1938 C ... |
CHEMBL2106158::en0_A9:R;A11:S;A12:R;A29:R;A31:S;A34:S | CHEMBL2106158 | 0 | 4 | 18,539 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.2093 2.8752 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3370 1.3641 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2643 0.5827 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8930 0.7652 -0.1003 C ... |
CHEMBL2106293::en1_A5:R;A10:S;A15:R | CHEMBL2106293 | 1 | 4 | 18,543 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n 7.0619 2.8128 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8366 3.2451 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6355 2.7450 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5244 1.3117 -0.2464 C ... |
CHEMBL2106293::en3_A5:R;A10:R;A15:R | CHEMBL2106293 | 3 | 5 | 18,547 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -7.0929 1.0391 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0460 1.5448 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0340 1.1930 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5430 -0.3145 0.8560 C ... |
CHEMBL2106325::en0_A7:S;A12:S;A13:S | CHEMBL2106325 | 0 | 1 | 18,552 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.3380 0.6153 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1249 -0.0880 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1453 -0.8401 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0252 -1.3269 1.4784 C ... |
CHEMBL2106047::en2_A1:S;A3:R;A6:S;A8:R;A39:R;A41:R;A43:S;A45:R;A47:R;A49:S | CHEMBL2106047 | 2 | 8 | 18,553 | [
"\n RDKit 3D\n\n 92 97 0 0 0 0 0 0 0 0999 V2000\n -5.5762 0.9855 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6892 1.8036 -1.1234 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7575 1.8240 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0698 0.7540 0.8206 C ... |
CHEMBL2106304::en3_A14:R;A16:R;A18:R;A20:S | CHEMBL2106304 | 3 | 3 | 18,561 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 8.4694 0.9034 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1003 -0.5549 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7483 -0.6036 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9621 0.1180 -0.4462 C ... |
CHEMBL2106304::en0_A14:S;A16:S;A18:R;A20:S | CHEMBL2106304 | 0 | 2 | 18,564 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 8.5309 0.4327 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6735 -0.7622 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3714 -0.0520 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4739 -0.8781 0.5611 C ... |
CHEMBL2106325::en1_A7:R;A12:S;A13:S | CHEMBL2106325 | 1 | 1 | 18,566 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.7229 -0.0451 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3880 0.0976 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1323 1.0375 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9085 1.3553 2.3069 C ... |
CHEMBL2106304::en1_A14:R;A16:S;A18:R;A20:S | CHEMBL2106304 | 1 | 3 | 18,567 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 7.9678 1.0382 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3742 0.3819 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0278 0.3544 -0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3786 -0.1184 -1.1904 C ... |
CHEMBL2106304::en4_A14:S;A16:S;A18:S;A20:S | CHEMBL2106304 | 4 | 3 | 18,570 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 7.7291 1.3882 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1828 0.0061 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8253 0.1801 0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3187 -1.0593 0.4518 C ... |
CHEMBL2106298::en2_A4:R;A5:S;A9:R;A26:R | CHEMBL2106298 | 2 | 3 | 18,573 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.2039 -1.8624 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3678 -0.9945 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6851 -0.8835 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0243 -1.0336 2.3471 S ... |
CHEMBL2106341::en0_A2:S;A4:S;A14:S;A16:S | CHEMBL2106341 | 0 | 2 | 18,576 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -4.6853 -0.1649 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1901 -0.4665 -1.8904 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4563 0.3925 -0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8817 0.2577 -1.2431 C ... |
CHEMBL2106340::en0_A19:R | CHEMBL2106340 | 0 | 6 | 18,578 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n -3.2508 4.0995 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5552 2.6145 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4275 1.8203 0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0263 1.1914 0.4572 C ... |
CHEMBL2106340::en1_A19:S | CHEMBL2106340 | 1 | 5 | 18,584 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 1.4938 0.2974 2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3567 1.2021 1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6869 1.8703 0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6710 2.7386 0.6958 C ... |
CHEMBL2106298::en1_A4:S;A5:R;A9:R;A26:R | CHEMBL2106298 | 1 | 5 | 18,589 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.2564 1.4837 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0835 1.3869 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2339 2.3505 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5991 2.4830 0.4320 S ... |
CHEMBL2106298::en4_A4:R;A5:R;A9:S;A26:R | CHEMBL2106298 | 4 | 3 | 18,594 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 5.1319 0.5582 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0923 0.0806 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5431 0.6530 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7147 1.2684 -0.3874 S ... |
CHEMBL2106258::en0_A6:R;A14:R;A16:R;A19:R;A21:R;A24:S;A30:R | CHEMBL2106258 | 0 | 1 | 18,597 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -3.0072 3.5305 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9999 1.8200 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4069 1.5272 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2225 1.6504 0.6164 O ... |
CHEMBL2106298::en0_A4:R;A5:R;A9:R;A26:R | CHEMBL2106298 | 0 | 5 | 18,598 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.0368 0.0735 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8093 0.7160 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6867 1.8721 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5616 1.9034 0.3224 S ... |
CHEMBL2106341::en1_A2:R;A4:S;A14:S;A16:S | CHEMBL2106341 | 1 | 3 | 18,603 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.3978 -2.5757 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6522 -2.5722 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8513 -1.1965 0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9925 -1.2787 -0.8825 C ... |
CHEMBL2106341::en3_A2:R;A4:R;A14:S;A16:S | CHEMBL2106341 | 3 | 2 | 18,606 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -4.7810 -2.1920 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3333 -2.4164 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4798 -1.3676 1.0444 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9468 -1.6980 0.6093 C ... |
CHEMBL2106218::en2_A1:S;A5:S;A6:S;A9:R;A11:R;A19:R;A21:R;A24:S | CHEMBL2106218 | 2 | 1 | 18,608 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -3.1986 -0.1848 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4994 -0.7816 0.9350 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8372 -0.2235 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1340 -2.1195 0.6997 C ... |
CHEMBL2106258::en4_A6:R;A14:R;A16:S;A19:R;A21:R;A24:S;A30:R | CHEMBL2106258 | 4 | 1 | 18,609 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -3.9533 3.0688 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6328 3.0210 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5494 4.1266 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9761 1.8797 0.0300 O ... |
CHEMBL2106258::en3_A6:S;A14:S;A16:R;A19:R;A21:R;A24:S;A30:R | CHEMBL2106258 | 3 | 1 | 18,610 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 4.9117 2.9422 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5202 1.4917 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5279 0.5533 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3570 1.3197 -0.7310 O ... |
CHEMBL2106298::en3_A4:S;A5:S;A9:R;A26:R | CHEMBL2106298 | 3 | 5 | 18,611 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -4.7761 -1.2920 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4907 -0.6924 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2424 -0.7009 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8720 -1.1335 0.0295 S ... |
CHEMBL2106304::en2_A14:S;A16:R;A18:R;A20:S | CHEMBL2106304 | 2 | 4 | 18,616 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 8.3789 -0.1123 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6522 -0.7951 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2840 -0.5276 -0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7690 0.6317 -0.6968 C ... |
CHEMBL2106341::en4_A2:S;A4:S;A14:R;A16:S | CHEMBL2106341 | 4 | 2 | 18,620 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -4.4629 1.9083 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9748 1.5739 -0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2624 1.4494 0.5731 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6714 1.6241 0.3035 C ... |
CHEMBL2106351::en1_A15:R | CHEMBL2106351 | 1 | 4 | 18,622 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -8.1900 -2.8068 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7378 -1.7921 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7883 -0.7135 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4308 -1.1304 -0.9304 C ... |
CHEMBL2106277::en2_A1:R;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106277 | 2 | 1 | 18,626 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 1.7593 -0.9070 3.2471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6789 -0.1546 3.1139 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6052 -0.6385 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9669 0.0448 1.4106 C ... |
CHEMBL2106341::en2_A2:S;A4:R;A14:S;A16:S | CHEMBL2106341 | 2 | 3 | 18,627 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -4.2991 1.4431 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8295 1.2392 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4197 0.6531 0.8935 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8783 0.9287 1.2110 C ... |
CHEMBL2106296::en3_A6:S;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL2106296 | 3 | 1 | 18,630 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -5.4335 -2.8623 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5475 -2.3681 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1649 -2.0491 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1416 -1.1157 -0.9794 C ... |
CHEMBL2106351::en0_A15:S | CHEMBL2106351 | 0 | 5 | 18,631 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -8.6134 -2.4616 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6438 -3.2439 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5908 -2.1044 -1.2877 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4020 -2.1418 -0.5539 C ... |
CHEMBL2106309::en3_A5:S;A15:S;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL2106309 | 3 | 2 | 18,636 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 5.0660 3.6521 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4946 2.2633 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5492 1.7726 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5427 1.9114 1.7914 O ... |
CHEMBL2106309::en0_A5:R;A15:R;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL2106309 | 0 | 1 | 18,638 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 3.8401 -3.7975 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9944 -2.8516 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7712 -1.7145 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4030 -1.8571 0.0394 O ... |
CHEMBL2106346::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106346 | 0 | 1 | 18,639 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 3.7305 -0.4944 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7784 -1.2238 -1.3768 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3900 -0.9931 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5815 -1.2463 -0.7228 C ... |
CHEMBL2106296::en1_A6:S;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL2106296 | 1 | 1 | 18,640 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -3.4714 -3.4944 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3032 -2.5365 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5438 -1.3815 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2494 -0.6999 0.1450 C ... |
CHEMBL2106296::en2_A6:R;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL2106296 | 2 | 1 | 18,641 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -4.2760 -4.7607 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0053 -4.0658 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2651 -2.4012 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0567 -1.5120 0.1117 C ... |
CHEMBL2106296::en0_A6:R;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL2106296 | 0 | 2 | 18,642 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.0406 -2.9033 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2853 -2.1806 2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6054 -2.2439 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8944 -1.4474 0.2085 C ... |
CHEMBL2106309::en4_A5:R;A15:R;A16:R;A25:R;A27:R;A28:R;A31:S | CHEMBL2106309 | 4 | 1 | 18,644 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 3.3424 -2.7680 2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9282 -1.6173 3.3955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5245 -0.2162 2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9385 0.8880 2.7944 O ... |
CHEMBL2106277::en1_A1:S;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106277 | 1 | 2 | 18,645 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 0.2064 2.5311 2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2112 0.9735 2.4501 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4825 1.2869 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9155 1.5204 0.2192 C ... |
CHEMBL2106296::en4_A6:R;A14:R;A17:S;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL2106296 | 4 | 1 | 18,647 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.1342 -3.9233 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8698 -4.1073 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4440 -3.3675 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4244 -1.9083 0.5165 C ... |
CHEMBL2106350::en0_A12:R;A14:R;A30:R;A31:S | CHEMBL2106350 | 0 | 3 | 18,648 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 4.3781 -3.4305 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9667 -2.5280 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8723 -2.4947 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3441 -1.5223 -0.5096 C ... |
CHEMBL2106277::en4_A1:R;A3:R;A4:R;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106277 | 4 | 1 | 18,651 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -1.8765 -2.3130 -2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5071 -1.7089 -2.5307 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4058 -1.9445 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5384 -0.8707 -1.2746 C ... |
CHEMBL2106368::en2_A11:R;A14:S;A16:S;A18:S | CHEMBL2106368 | 2 | 1 | 18,652 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.9301 1.0958 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9086 0.4428 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0097 -0.5120 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5790 -1.8100 -0.2336 C ... |
CHEMBL2106350::en3_A12:S;A14:S;A30:R;A31:S | CHEMBL2106350 | 3 | 2 | 18,653 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -5.5568 -1.8511 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4979 -1.0378 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1838 -1.1346 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1257 -0.2168 -0.8461 C ... |
CHEMBL2106368::en0_A11:R;A14:R;A16:S;A18:S | CHEMBL2106368 | 0 | 2 | 18,655 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 5.2386 -1.0405 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0099 0.2565 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0624 0.8786 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5693 1.4377 -0.7605 C ... |
CHEMBL2106368::en4_A11:R;A14:R;A16:R;A18:S | CHEMBL2106368 | 4 | 1 | 18,657 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.0454 -0.6024 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6352 -0.9510 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0353 0.3276 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8146 1.3083 0.1117 C ... |
CHEMBL2106277::en3_A1:S;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106277 | 3 | 2 | 18,658 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.3568 -1.5634 1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2748 -1.6018 0.5473 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0528 -1.7424 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9319 -0.7317 0.6246 C ... |
CHEMBL2106350::en2_A12:R;A14:S;A30:R;A31:S | CHEMBL2106350 | 2 | 2 | 18,660 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 5.1954 -2.7952 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3754 -1.9364 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0982 -2.0071 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2383 -1.0735 -1.0712 C ... |
CHEMBL2106350::en1_A12:S;A14:R;A30:R;A31:S | CHEMBL2106350 | 1 | 3 | 18,662 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -4.3580 0.0770 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5165 -0.3931 1.9524 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3534 0.5064 1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3788 0.1632 0.7947 C ... |
CHEMBL2106258::en1_A6:S;A14:R;A16:R;A19:R;A21:R;A24:S;A30:R | CHEMBL2106258 | 1 | 1 | 18,665 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -2.2617 -4.3237 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8204 -3.5343 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2813 -3.1664 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0986 -2.0635 -0.3854 O ... |
CHEMBL2106368::en1_A11:S;A14:R;A16:S;A18:S | CHEMBL2106368 | 1 | 2 | 18,666 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.8708 -0.8272 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6973 -1.5785 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1271 -0.3029 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9884 0.3726 -1.5375 C ... |
CHEMBL2106368::en3_A11:S;A14:S;A16:S;A18:S | CHEMBL2106368 | 3 | 1 | 18,668 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 5.0336 1.8061 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0503 0.3199 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0955 -0.4235 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5978 -1.4700 0.9065 C ... |
CHEMBL2106350::en4_A12:R;A14:R;A30:S;A31:S | CHEMBL2106350 | 4 | 2 | 18,669 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -4.9355 -2.5757 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1513 -1.6101 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8785 -1.5498 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0124 -0.5347 0.2243 C ... |
CHEMBL2106347::en0_A3:S;A7:R;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2106347 | 0 | 1 | 18,671 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.7412 -1.1239 -2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8672 -1.0957 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0630 -0.6934 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2346 -0.5068 0.3894 C ... |
CHEMBL2106346::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106346 | 1 | 1 | 18,672 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 2.5480 1.5498 2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1689 0.1482 2.1015 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6720 0.3318 2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4336 1.0610 0.7357 C ... |
CHEMBL2106347::en3_A3:R;A7:S;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2106347 | 3 | 1 | 18,673 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.7586 0.4859 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4401 0.5409 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3061 0.9420 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9709 1.1773 -0.1933 C ... |
CHEMBL2106346::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106346 | 4 | 1 | 18,674 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -2.9292 2.3046 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3583 1.6859 -0.1473 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8013 1.9147 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3493 0.7759 0.9310 C ... |
CHEMBL2106309::en1_A5:S;A15:R;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL2106309 | 1 | 1 | 18,675 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -4.9700 -3.9811 -2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1992 -2.8513 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6513 -1.9765 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1829 -1.9606 -0.3839 O ... |
CHEMBL2106347::en1_A3:R;A7:R;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2106347 | 1 | 1 | 18,676 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.3018 -0.9863 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2354 -0.9117 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2715 -0.4693 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2294 -0.2020 0.7121 C ... |
CHEMBL2106309::en2_A5:R;A15:S;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL2106309 | 2 | 1 | 18,677 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -1.6784 -3.6622 3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9004 -2.6748 3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7786 -1.7570 2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8720 -1.9837 2.1231 O ... |
CHEMBL2106346::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106346 | 3 | 1 | 18,678 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -3.9029 -2.3635 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7252 -2.0749 -0.4799 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2905 -2.0772 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4063 -0.9668 -0.4852 C ... |
CHEMBL2106346::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106346 | 2 | 1 | 18,679 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 2.2335 1.8494 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6003 1.0826 0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4811 1.6290 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5417 0.5645 -0.4452 C ... |
CHEMBL2106347::en4_A3:S;A7:R;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2106347 | 4 | 1 | 18,680 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.5456 -3.5872 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2073 -2.4091 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8347 -1.0692 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5998 0.3159 -0.0153 C ... |
CHEMBL2106353::en0_A1:R;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106353 | 0 | 1 | 18,681 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.0334 -1.1933 2.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0006 -1.3506 1.2409 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6034 -1.3307 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7776 -0.9280 -0.8550 C ... |
CHEMBL2106121::en0_A3:R;A5:S;A7:S;A16:S;A18:R;A20:R;A29:S;A31:R;A35:S;A44:R;A46:S | CHEMBL2106121 | 0 | 11 | 18,682 | [
"\n RDKit 3D\n\n 91 86 0 0 0 0 0 0 0 0999 V2000\n -3.4843 -1.6304 -4.3354 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3741 -2.0249 -3.5842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2995 -2.4142 -3.8752 O 0 0 0 0 0 1 0 0 0 0 0 0\n -2.2008 -1.3026 -2.0754 C ... |
CHEMBL2106277::en0_A1:R;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106277 | 0 | 2 | 18,693 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.3423 0.7236 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4300 -0.3743 -1.8458 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0310 0.0154 -2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7301 -0.7763 -1.3317 C ... |
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