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 |
|---|---|---|---|---|---|
CHEMBL2107292::en0_A1:S;A2:S;A12:R | CHEMBL2107292 | 0 | 1 | 20,001 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -0.7740 -2.5159 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2512 -1.5082 0.9918 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5079 -0.0992 1.5618 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4922 1.0500 1.8181 C ... |
CHEMBL2107228::en0_A2:S;A7:S;A15:S | CHEMBL2107228 | 0 | 4 | 20,002 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -2.5725 2.5921 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0238 1.4669 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5781 0.3993 0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9620 -0.4474 1.7531 C ... |
CHEMBL2107292::en2_A1:S;A2:R;A12:S | CHEMBL2107292 | 2 | 1 | 20,006 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 0.6755 -0.2325 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1935 -1.0523 -1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0721 -0.0934 -0.8537 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6560 1.2921 -0.3357 C ... |
CHEMBL2107225::en1_A4:S;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2107225 | 1 | 1 | 20,007 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 2.5470 -2.9029 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2466 -1.7172 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7961 -1.5910 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0139 -0.6403 1.6663 O ... |
CHEMBL2107137::en1_A5:R;A10:S;A11:R;A16:S | CHEMBL2107137 | 1 | 18 | 20,008 | [
"\n RDKit 3D\n\n 86 88 0 0 0 0 0 0 0 0999 V2000\n -8.3208 2.3877 -5.0679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7865 1.1905 -3.9036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2726 1.5600 -3.5818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7186 0.6159 -2.4463 C ... |
CHEMBL2107301::en1_A3:R;A10:S | CHEMBL2107301 | 1 | 3 | 20,026 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 6.9032 -1.1791 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7097 -0.6772 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9400 1.0497 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6587 -0.8506 0.3381 C ... |
CHEMBL2107186::en4_A6:R;A13:R;A14:R;A23:R;A25:R;A26:R;A29:S | CHEMBL2107186 | 4 | 1 | 20,029 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -6.2707 2.0758 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8406 0.7375 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4495 1.1567 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2853 1.2627 -0.7504 C ... |
CHEMBL2107273::en4_A7:R;A12:R;A14:S;A15:S;A24:S;A26:S;A28:R;A31:R | CHEMBL2107273 | 4 | 1 | 20,030 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 6.3748 2.1888 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2838 1.4457 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4624 2.3256 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4381 0.2803 0.1231 O ... |
CHEMBL2107301::en3_A3:R;A10:R | CHEMBL2107301 | 3 | 4 | 20,031 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -6.0147 -0.7749 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3158 -0.7435 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3921 0.9429 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7195 -1.0508 -0.0487 C ... |
CHEMBL2107160::en2_A1:S;A10:S;A11:S;A13:R;A22:R;A27:R;A30:S;A32:S | CHEMBL2107160 | 2 | 1 | 20,035 | [
"\n RDKit 3D\n\n 67 72 0 0 0 0 0 0 0 0999 V2000\n 4.2079 -1.9962 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7253 -0.9653 -0.4489 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1866 -0.9387 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2659 -0.2954 -2.4455 C ... |
CHEMBL2107301::en0_A3:S;A10:S | CHEMBL2107301 | 0 | 3 | 20,036 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 6.6330 1.6572 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5598 0.7519 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4582 -0.4654 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3705 1.7305 0.4999 C ... |
CHEMBL2107137::en0_A5:S;A10:S;A11:R;A16:S | CHEMBL2107137 | 0 | 10 | 20,039 | [
"\n RDKit 3D\n\n 86 88 0 0 0 0 0 0 0 0999 V2000\n -4.9751 -4.4612 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2843 -4.7904 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2742 -3.6376 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9079 -2.1977 0.1772 C ... |
CHEMBL2107301::en2_A3:S;A10:R | CHEMBL2107301 | 2 | 6 | 20,049 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -4.9492 1.0425 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4984 1.3713 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5160 3.1006 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8992 0.8888 -0.3603 C ... |
CHEMBL2107300::en1_A9:R;A19:S;A20:S;A26:R | CHEMBL2107300 | 1 | 1 | 20,055 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -2.3705 5.2397 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4207 4.0795 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7802 2.9914 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8526 2.4554 -1.5693 C ... |
CHEMBL2107137::en4_A5:S;A10:S;A11:S;A16:S | CHEMBL2107137 | 4 | 13 | 20,056 | [
"\n RDKit 3D\n\n 86 88 0 0 0 0 0 0 0 0999 V2000\n -11.0097 0.1591 2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5610 0.8036 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5877 0.3100 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0886 0.1251 1.0910 C ... |
CHEMBL2107294::en1_A2:R;A5:S | CHEMBL2107294 | 1 | 1 | 20,069 | [
"\n RDKit 3D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n -3.4512 -1.3307 2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4917 -1.0546 1.7302 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8631 0.4350 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8878 0.0701 0.1070 C ... |
CHEMBL2107305::en0_A6:S;A24:S | CHEMBL2107305 | 0 | 1 | 20,070 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 7.5206 1.3424 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8483 0.2664 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5289 0.6451 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8992 -0.3551 0.6092 C ... |
CHEMBL2107312::en0_A6:R;A12:R | CHEMBL2107312 | 0 | 4 | 20,071 | [
"\n RDKit 3D\n\n 53 53 0 0 0 0 0 0 0 0999 V2000\n 5.1307 0.4688 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1761 -0.7792 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9896 -1.5788 2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9769 0.0717 1.3454 C ... |
CHEMBL2107251::en0_A4:R;A7:R;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2107251 | 0 | 1 | 20,075 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.1998 -2.4104 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7195 -1.7287 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4173 -0.9678 0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5092 -1.4698 -0.4412 O ... |
CHEMBL2107158::en3_A7:S;A14:S;A15:S;A17:S;A25:R;A27:R;A28:R;A31:S | CHEMBL2107158 | 3 | 1 | 20,076 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.6233 0.7623 2.8252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7230 0.9709 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5268 0.2785 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6352 0.6258 0.7130 C ... |
CHEMBL2107305::en2_A6:S;A24:R | CHEMBL2107305 | 2 | 1 | 20,077 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -6.9773 3.8692 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8482 2.6027 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6821 2.0761 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6419 0.9371 1.0157 C ... |
CHEMBL2107305::en3_A6:R;A24:R | CHEMBL2107305 | 3 | 1 | 20,078 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 5.6617 0.3491 -4.0968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8345 0.9825 -3.3208 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3892 0.8000 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8932 -0.3708 -1.4357 C ... |
CHEMBL2107300::en2_A9:S;A19:R;A20:S;A26:R | CHEMBL2107300 | 2 | 1 | 20,079 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -1.8076 5.1527 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0404 3.9017 -0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5789 2.8784 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6866 2.4992 -0.8394 C ... |
CHEMBL2107300::en3_A9:R;A19:R;A20:S;A26:R | CHEMBL2107300 | 3 | 1 | 20,080 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -2.0996 5.5491 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1537 4.2408 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6689 3.2206 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9344 2.9276 -0.5389 C ... |
CHEMBL2107251::en1_A4:S;A7:R;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2107251 | 1 | 1 | 20,081 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.0694 2.4384 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8734 1.7971 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1189 2.7492 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8310 0.6579 0.4040 O ... |
CHEMBL2107326::en2_A10:R;A14:R | CHEMBL2107326 | 2 | 3 | 20,082 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -2.5705 -5.7328 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5832 -5.3561 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6064 -3.6792 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4956 -3.0442 0.5810 C ... |
CHEMBL2107312::en1_A6:S;A12:R | CHEMBL2107312 | 1 | 3 | 20,085 | [
"\n RDKit 3D\n\n 53 53 0 0 0 0 0 0 0 0999 V2000\n 5.4414 -2.2294 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3129 -2.1447 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7604 -1.6290 -2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6554 -0.7936 -0.8097 C ... |
CHEMBL2107251::en4_A4:R;A7:R;A8:S;A11:R;A18:S;A20:R;A23:S | CHEMBL2107251 | 4 | 1 | 20,088 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.2197 1.5009 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4318 0.1783 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8102 -0.7494 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3263 0.8137 -0.2201 O ... |
CHEMBL2107225::en0_A4:R;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2107225 | 0 | 1 | 20,089 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -2.6501 -2.4597 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0639 -1.5826 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5668 -1.4299 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3445 -1.5501 -1.0705 O ... |
CHEMBL2107312::en3_A6:S;A12:S | CHEMBL2107312 | 3 | 3 | 20,090 | [
"\n RDKit 3D\n\n 53 53 0 0 0 0 0 0 0 0999 V2000\n -4.7328 2.3297 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9585 1.8516 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2179 1.2670 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6525 1.3023 -0.2035 C ... |
CHEMBL2107225::en3_A4:S;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2107225 | 3 | 1 | 20,093 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 2.2248 3.1718 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8921 1.5595 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4363 1.8164 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4474 0.9273 -1.8813 O ... |
CHEMBL2107225::en4_A4:R;A6:R;A7:R;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2107225 | 4 | 1 | 20,094 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 4.8651 1.1612 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4779 1.2750 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3252 2.9329 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7910 1.2281 -1.2269 O ... |
CHEMBL2107331::en0_A2:S | CHEMBL2107331 | 0 | 2 | 20,095 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -0.8554 -2.5379 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2422 -2.7074 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6196 -1.8021 0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9404 -2.4177 -1.1442 C ... |
CHEMBL2107331::en1_A2:R | CHEMBL2107331 | 1 | 2 | 20,097 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 4.5786 -1.1216 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2564 -1.5397 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1159 -1.4757 -0.9528 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2263 -2.6589 0.0565 C ... |
CHEMBL2107273::en2_A7:R;A12:S;A14:R;A15:S;A24:S;A26:S;A28:R;A31:R | CHEMBL2107273 | 2 | 1 | 20,099 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -6.5246 0.3618 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8473 -0.0185 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2866 -0.4965 1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6289 0.9053 2.0191 O ... |
CHEMBL2107158::en0_A7:R;A14:R;A15:S;A17:S;A25:R;A27:R;A28:R;A31:S | CHEMBL2107158 | 0 | 1 | 20,100 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 6.6079 -2.7089 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3824 -2.4782 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3419 -1.9822 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0876 -1.6191 1.3411 C ... |
CHEMBL2107305::en1_A6:R;A24:S | CHEMBL2107305 | 1 | 1 | 20,101 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 5.7238 1.9120 4.8553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5990 2.1766 4.4162 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0881 1.7191 3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9865 2.2088 2.8439 C ... |
CHEMBL2107312::en2_A6:R;A12:S | CHEMBL2107312 | 2 | 3 | 20,102 | [
"\n RDKit 3D\n\n 53 53 0 0 0 0 0 0 0 0999 V2000\n -6.2398 -0.4376 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8758 -1.4467 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1336 -2.4702 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7777 -0.3710 -0.4969 C ... |
CHEMBL2107326::en0_A10:R;A14:S | CHEMBL2107326 | 0 | 4 | 20,105 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -2.8522 -5.3929 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4740 -4.9436 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4765 -3.2785 -1.9199 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7779 -2.8180 -0.7707 C ... |
CHEMBL2107160::en0_A1:S;A10:R;A11:S;A13:R;A22:R;A27:R;A30:S;A32:S | CHEMBL2107160 | 0 | 1 | 20,109 | [
"\n RDKit 3D\n\n 67 72 0 0 0 0 0 0 0 0999 V2000\n 3.4916 1.2222 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1968 0.0248 1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6197 -1.1050 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6907 -1.8925 1.0837 C ... |
CHEMBL2107351::en0_A2:S | CHEMBL2107351 | 0 | 2 | 20,110 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -4.1979 1.8450 2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8076 0.9426 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3233 1.3646 0.9451 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9026 2.6585 0.2847 C ... |
CHEMBL2107366::en0_A6:S | CHEMBL2107366 | 0 | 1 | 20,112 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -3.6723 1.1594 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5428 -0.0843 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7223 -0.8055 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6892 -1.8103 1.8342 C ... |
CHEMBL2107366::en1_A6:R | CHEMBL2107366 | 1 | 2 | 20,113 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -4.2616 -0.0128 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7666 0.1532 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5198 1.3225 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1512 1.6458 1.6563 C ... |
CHEMBL2107251::en3_A4:S;A7:S;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2107251 | 3 | 1 | 20,115 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.9071 -1.6808 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9211 -0.8531 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6119 -0.2692 1.9822 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5126 -0.2297 -0.2583 O ... |
CHEMBL2107351::en1_A2:R | CHEMBL2107351 | 1 | 2 | 20,116 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -3.8448 3.2039 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4884 1.5055 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4070 1.3898 -0.3219 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7670 1.5377 1.1215 C ... |
CHEMBL2107326::en1_A10:S;A14:S | CHEMBL2107326 | 1 | 4 | 20,118 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -1.3290 -4.8726 -3.3904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2534 -4.8213 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5731 -3.4009 -1.4102 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0734 -2.2341 -1.8656 C ... |
CHEMBL2107326::en3_A10:S;A14:R | CHEMBL2107326 | 3 | 3 | 20,122 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 4.1621 -4.4597 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8371 -3.7423 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5606 -2.9224 0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6338 -1.6981 -0.2025 C ... |
CHEMBL2107361::en2_A7:R;A20:R | CHEMBL2107361 | 2 | 6 | 20,125 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -0.8998 -2.8238 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0101 -2.0641 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3921 -1.5660 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0987 -0.7331 -0.5259 C ... |
CHEMBL2107273::en0_A7:R;A12:R;A14:R;A15:S;A24:S;A26:S;A28:R;A31:R | CHEMBL2107273 | 0 | 2 | 20,131 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 4.3066 1.9545 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6757 0.3682 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7249 0.2162 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7588 -0.2732 -1.4311 O ... |
CHEMBL2107225::en2_A4:R;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL2107225 | 2 | 1 | 20,133 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -3.3548 1.2259 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5767 0.1745 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0195 0.5149 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1441 -0.9950 1.2649 O ... |
CHEMBL2107251::en2_A4:R;A7:S;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2107251 | 2 | 1 | 20,134 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.0508 2.0985 2.7284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1248 0.4915 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6589 -0.2370 2.8361 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5753 0.6111 1.1271 O ... |
CHEMBL2107361::en0_A7:R;A20:S | CHEMBL2107361 | 0 | 3 | 20,135 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -0.5447 2.5585 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0911 1.5386 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4484 1.3380 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8067 0.5432 -0.4632 C ... |
CHEMBL2107361::en1_A7:S;A20:S | CHEMBL2107361 | 1 | 5 | 20,138 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 0.3140 2.2164 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4672 0.8625 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8483 1.1284 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3868 -0.0585 0.3900 C ... |
CHEMBL2107313::en0_A21:R;A23:R;A26:R;A29:R;A31:S | CHEMBL2107313 | 0 | 1 | 20,143 | [
"\n RDKit 3D\n\n 80 86 0 0 0 0 0 0 0 0999 V2000\n 7.1522 -1.2327 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7120 -1.3007 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1729 -0.2832 -0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0832 -0.9420 -2.1093 C ... |
CHEMBL2107361::en3_A7:S;A20:R | CHEMBL2107361 | 3 | 6 | 20,144 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -1.3966 -0.8488 -2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1379 -0.6642 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0773 -1.2380 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1240 -0.7715 -0.5523 C ... |
CHEMBL2107328::en1_A9:R;A11:R;A13:R;A29:S | CHEMBL2107328 | 1 | 4 | 20,150 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -5.5729 -0.1997 -2.8934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8309 -0.8378 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8204 0.5281 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2193 0.0224 1.0150 C ... |
CHEMBL2107313::en3_A21:S;A23:S;A26:R;A29:R;A31:S | CHEMBL2107313 | 3 | 1 | 20,154 | [
"\n RDKit 3D\n\n 80 86 0 0 0 0 0 0 0 0999 V2000\n 8.9335 -0.8450 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7980 -1.0470 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0146 0.3580 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5895 1.4870 -0.7073 C ... |
CHEMBL2107303::en4_A1:S;A13:R;A16:S;A17:R;A26:R;A27:R;A30:S | CHEMBL2107303 | 4 | 4 | 20,155 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 1.3392 -0.1254 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4703 -1.5628 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8573 -1.5919 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7141 -2.3801 0.5908 C ... |
CHEMBL2107328::en4_A9:S;A11:R;A13:S;A29:S | CHEMBL2107328 | 4 | 3 | 20,159 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -6.6941 -0.8560 -3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9257 -0.6537 -1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6793 0.1088 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9965 0.8918 -0.0046 C ... |
CHEMBL2107313::en2_A21:R;A23:S;A26:R;A29:R;A31:S | CHEMBL2107313 | 2 | 2 | 20,162 | [
"\n RDKit 3D\n\n 80 86 0 0 0 0 0 0 0 0999 V2000\n -7.4392 2.9607 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5667 1.7435 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0147 0.6545 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7047 -0.4980 0.0305 C ... |
CHEMBL2107371::en0_A5:R;A7:S;A23:R;A25:S | CHEMBL2107371 | 0 | 2 | 20,164 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.2573 0.6772 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9710 0.0776 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9280 0.4452 0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7835 -0.6072 -0.3466 C ... |
CHEMBL2107328::en3_A9:R;A11:S;A13:R;A29:S | CHEMBL2107328 | 3 | 4 | 20,166 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -7.2141 1.1623 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9504 -0.0041 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0308 0.3485 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6688 0.0263 -1.1583 C ... |
CHEMBL2107313::en1_A21:S;A23:R;A26:R;A29:R;A31:S | CHEMBL2107313 | 1 | 1 | 20,170 | [
"\n RDKit 3D\n\n 80 86 0 0 0 0 0 0 0 0999 V2000\n 8.6646 1.1696 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2472 1.0467 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5245 1.2474 0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6538 2.4923 1.1620 C ... |
CHEMBL2107238::en1_A1:S;A7:S;A10:R;A11:R;A12:R;A19:S;A21:R;A29:S;A31:R;A34:R | CHEMBL2107238 | 1 | 1 | 20,171 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -3.2892 -0.8855 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9554 -1.0022 -0.9544 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8921 -2.1763 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4782 -2.3091 1.0611 C ... |
CHEMBL2107313::en4_A21:R;A23:R;A26:S;A29:R;A31:S | CHEMBL2107313 | 4 | 1 | 20,172 | [
"\n RDKit 3D\n\n 80 86 0 0 0 0 0 0 0 0999 V2000\n 8.4969 0.2052 -2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3109 0.4803 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9238 -0.2333 -0.6992 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7643 -0.0899 0.5274 C ... |
CHEMBL2107371::en1_A5:S;A7:S;A23:R;A25:S | CHEMBL2107371 | 1 | 1 | 20,173 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.1971 2.4508 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6628 0.9530 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5321 0.3416 0.7997 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3852 -0.8501 0.1579 C ... |
CHEMBL2107371::en2_A5:R;A7:R;A23:R;A25:S | CHEMBL2107371 | 2 | 1 | 20,174 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.5605 2.2956 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5178 0.8380 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1633 0.6730 0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6077 0.6521 -0.6443 C ... |
CHEMBL2107371::en3_A5:S;A7:R;A23:R;A25:S | CHEMBL2107371 | 3 | 2 | 20,175 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 3.0200 -3.1959 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4845 -2.7552 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4955 -1.1485 -0.7214 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7891 -0.1695 0.1268 C ... |
CHEMBL2107238::en4_A1:R;A7:S;A10:S;A11:R;A12:R;A19:S;A21:R;A29:S;A31:R;A34:R | CHEMBL2107238 | 4 | 1 | 20,177 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -4.1454 -1.3340 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7582 -0.9484 -0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8573 -1.1264 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1677 -0.7156 0.3322 C ... |
CHEMBL2107303::en3_A1:R;A13:S;A16:R;A17:R;A26:R;A27:R;A30:S | CHEMBL2107303 | 3 | 3 | 20,178 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 1.1519 -3.3634 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1202 -2.0566 1.7069 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0970 -1.1428 0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4194 -1.0223 1.3316 C ... |
CHEMBL2107381::en0_A5:S;A7:S;A16:R;A21:R | CHEMBL2107381 | 0 | 1 | 20,181 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -4.6405 4.1434 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0838 2.5299 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6971 1.7494 0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6996 2.6976 -0.0590 O ... |
CHEMBL2107381::en2_A5:S;A7:R;A16:R;A21:R | CHEMBL2107381 | 2 | 1 | 20,182 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 4.6493 2.1806 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8335 0.9950 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3072 1.3392 0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8240 0.0808 -1.4016 O ... |
CHEMBL2107381::en1_A5:R;A7:S;A16:R;A21:R | CHEMBL2107381 | 1 | 1 | 20,183 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 4.1113 -2.6450 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5120 -1.6971 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1928 -0.4376 -1.2434 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3621 -1.8088 0.5385 O ... |
CHEMBL2107238::en3_A1:S;A7:R;A10:R;A11:R;A12:R;A19:S;A21:R;A29:S;A31:R;A34:R | CHEMBL2107238 | 3 | 1 | 20,184 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -4.5793 1.8239 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1459 0.4041 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.3701 0.1824 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2271 -0.7161 0.5039 C ... |
CHEMBL2107303::en2_A1:S;A13:S;A16:R;A17:R;A26:R;A27:R;A30:S | CHEMBL2107303 | 2 | 6 | 20,185 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 1.8206 -0.8709 -2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3442 -0.3067 -1.3990 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4572 0.1149 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1254 1.2748 -0.4571 C ... |
CHEMBL2107303::en0_A1:S;A13:R;A16:R;A17:R;A26:R;A27:R;A30:S | CHEMBL2107303 | 0 | 5 | 20,191 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 0.8912 2.6598 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3255 0.9800 0.9493 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6747 1.1105 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5593 0.0797 0.7403 C ... |
CHEMBL2107303::en1_A1:R;A13:R;A16:R;A17:R;A26:R;A27:R;A30:S | CHEMBL2107303 | 1 | 4 | 20,196 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 1.1837 -2.3534 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6875 -1.5676 0.6595 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1014 -0.1297 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0462 0.6286 0.6275 C ... |
CHEMBL2107273::en1_A7:S;A12:R;A14:R;A15:S;A24:S;A26:S;A28:R;A31:R | CHEMBL2107273 | 1 | 2 | 20,200 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 4.4961 2.8911 2.9432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6059 1.6490 2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4412 2.0108 2.5161 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3378 0.6701 2.3117 O ... |
CHEMBL2107381::en4_A5:S;A7:S;A16:S;A21:R | CHEMBL2107381 | 4 | 1 | 20,202 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 5.0834 -0.1367 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9978 0.5802 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7842 1.7854 0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3168 0.2876 -0.8069 O ... |
CHEMBL2107238::en0_A1:R;A7:S;A10:R;A11:R;A12:R;A19:S;A21:R;A29:S;A31:R;A34:R | CHEMBL2107238 | 0 | 2 | 20,203 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -4.5147 -1.8173 -2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2216 -1.9241 -0.7767 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5617 -1.7844 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4647 -0.6948 -0.4040 C ... |
CHEMBL2107273::en3_A7:S;A12:S;A14:R;A15:S;A24:S;A26:S;A28:R;A31:R | CHEMBL2107273 | 3 | 1 | 20,205 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 3.9139 4.1740 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3580 2.6436 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2286 2.6860 -1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3573 1.8252 -0.9806 O ... |
CHEMBL2107371::en4_A5:R;A7:S;A23:S;A25:S | CHEMBL2107371 | 4 | 3 | 20,206 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.0988 -3.0186 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9495 -1.7070 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1027 -0.8222 0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3110 0.2182 -0.0549 C ... |
CHEMBL2107238::en2_A1:R;A7:R;A10:R;A11:R;A12:R;A19:S;A21:R;A29:S;A31:R;A34:R | CHEMBL2107238 | 2 | 1 | 20,209 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -5.4908 -0.3170 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3137 -0.4918 0.9709 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2280 1.0873 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2961 2.3049 0.8235 C ... |
CHEMBL2107381::en3_A5:R;A7:R;A16:R;A21:R | CHEMBL2107381 | 3 | 1 | 20,210 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 4.0069 -2.3270 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8699 -1.7357 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0099 -1.9325 1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9729 -0.3431 0.4023 O ... |
CHEMBL2107417::en0_A1:S | CHEMBL2107417 | 0 | 3 | 20,211 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -1.4735 0.5044 -2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6086 0.6742 -1.4029 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6660 0.1872 -1.5242 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5070 -0.1440 -0.4435 C ... |
CHEMBL2107328::en0_A9:S;A11:R;A13:R;A29:S | CHEMBL2107328 | 0 | 5 | 20,214 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 5.7999 1.0498 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5712 0.0438 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8409 -1.0184 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8295 -2.0554 1.4958 C ... |
CHEMBL2107328::en2_A9:S;A11:S;A13:R;A29:S | CHEMBL2107328 | 2 | 5 | 20,219 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 5.9743 1.0284 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5048 -0.4759 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5745 -0.8346 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5416 0.0406 1.9766 C ... |
CHEMBL2107389::en0_A8:R;A14:R;A15:R;A24:R;A25:R;A28:S | CHEMBL2107389 | 0 | 2 | 20,224 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.7390 1.4102 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5713 1.5378 1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9446 0.4947 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7775 0.7772 0.4972 C ... |
CHEMBL2107417::en1_A1:R | CHEMBL2107417 | 1 | 2 | 20,226 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -0.5903 -1.4274 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6233 -0.3559 0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3548 -0.1199 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7466 0.0104 -0.0052 C ... |
CHEMBL2107413::en0_A7:S;A24:R | CHEMBL2107413 | 0 | 4 | 20,228 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 6.9434 0.3364 -2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1183 -0.1528 -1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9940 0.3343 -0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0114 0.1570 0.6993 C ... |
CHEMBL2107413::en2_A7:S;A24:S | CHEMBL2107413 | 2 | 4 | 20,232 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -9.0106 -2.5497 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9952 -1.8049 0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7223 -1.8482 0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6251 -1.1857 0.5905 C ... |
CHEMBL2107413::en1_A7:R;A24:R | CHEMBL2107413 | 1 | 6 | 20,236 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -6.6051 -2.7697 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8418 -1.6988 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8318 -1.0954 -0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8526 -0.0087 0.3141 C ... |
CHEMBL2107413::en4_A7:S;A24:R | CHEMBL2107413 | 4 | 5 | 20,242 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -5.7902 -0.6845 -3.4783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3324 -0.8239 -2.0116 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2913 -0.0490 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0379 -0.0922 0.0025 C ... |
CHEMBL2107413::en3_A7:R;A24:S | CHEMBL2107413 | 3 | 5 | 20,247 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 8.2852 -1.1872 2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6284 -0.9865 1.6761 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4480 -0.2227 2.0844 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7101 0.1494 1.1957 C ... |
CHEMBL2107409::en2_A4:R;A5:S;A9:R;A27:R | CHEMBL2107409 | 2 | 2 | 20,252 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 6.1490 -1.1401 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1333 -0.3559 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7356 1.0542 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0054 -1.0426 1.2734 S ... |
CHEMBL2107389::en2_A8:R;A14:S;A15:R;A24:R;A25:R;A28:S | CHEMBL2107389 | 2 | 2 | 20,254 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -6.0778 -0.7238 -3.8812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2917 -0.8416 -2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7434 -0.5675 -2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9209 -0.3920 -1.2653 C ... |
CHEMBL2107409::en0_A4:R;A5:R;A9:R;A27:R | CHEMBL2107409 | 0 | 4 | 20,256 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.1409 2.1918 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2275 0.9455 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6799 0.8584 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5547 -0.4340 -0.8033 S ... |
CHEMBL2107389::en3_A8:S;A14:S;A15:R;A24:R;A25:R;A28:S | CHEMBL2107389 | 3 | 2 | 20,260 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.7075 -0.1080 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4694 0.5344 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4884 1.8653 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2002 1.3501 1.1414 C ... |
CHEMBL2107425::en1_A3:S;A4:S;A6:R;A9:R;A10:S | CHEMBL2107425 | 1 | 1 | 20,262 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 1.9701 -0.0129 -2.9358 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3627 -0.2003 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7479 -1.0654 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0072 -0.6695 -0.3376 C ... |
CHEMBL2107401::en0_A4:R;A8:S;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2107401 | 0 | 2 | 20,263 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 4.6455 -0.1878 -3.3324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9466 -0.0681 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6314 1.0665 -1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4176 -0.7625 -1.0045 O ... |
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