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 |
|---|---|---|---|---|---|
CHEMBL1743263::en1_A4:S;A11:R;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL1743263 | 1 | 2 | 9,905 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -7.7034 -0.1041 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3985 -0.6974 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2503 -2.0000 2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9948 0.1355 1.6611 C ... |
CHEMBL1753::en1_A3:S;A5:R;A9:R;A10:S;A12:R;A15:R;A17:R;A19:S;A21:S | CHEMBL1753 | 1 | 3 | 9,907 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -7.2351 1.6847 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5696 0.6206 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0097 0.8010 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2705 -0.1718 -0.3479 C ... |
CHEMBL175247::en3_A11:S;A13:R;A17:R;A27:S | CHEMBL175247 | 3 | 9 | 9,910 | [
"\n RDKit 3D\n\n 88 88 0 0 0 0 0 0 0 0999 V2000\n 6.5873 2.3857 2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5995 1.4737 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9402 1.3207 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0264 0.1376 0.7890 C ... |
CHEMBL1743263::en4_A4:R;A11:R;A12:R;A15:R;A19:R;A21:R;A32:S | CHEMBL1743263 | 4 | 5 | 9,919 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -4.2426 3.9782 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1004 2.7086 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1318 2.5846 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2444 1.6340 0.4449 C ... |
CHEMBL175633::en0_A21:R;A24:R | CHEMBL175633 | 0 | 5 | 9,924 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n 12.4780 -0.5336 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0944 0.2615 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1705 0.6385 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9285 0.0662 -0.1484 N ... |
CHEMBL175633::en2_A21:R;A24:S | CHEMBL175633 | 2 | 5 | 9,929 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n 12.2495 0.0757 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2768 0.3950 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3749 2.1366 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1787 0.1176 0.2612 N ... |
CHEMBL1764::en0_A10:R | CHEMBL1764 | 0 | 3 | 9,934 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 2.3257 4.4141 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6228 3.1175 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7855 2.1678 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7570 1.9262 -0.9101 C ... |
CHEMBL1765294::en0_A8:R;A12:S | CHEMBL1765294 | 0 | 1 | 9,937 | [
"\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 2.1340 2.4728 0.3102 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1744 0.9398 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3677 0.4197 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3946 -0.9881 0.1153 C ... |
CHEMBL1765294::en1_A8:S;A12:S | CHEMBL1765294 | 1 | 1 | 9,938 | [
"\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 3.0068 -1.6064 -0.4120 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5521 -0.7354 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3946 0.3196 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9209 1.3914 1.6496 C ... |
CHEMBL1753::en3_A3:S;A5:S;A9:R;A10:S;A12:R;A15:R;A17:R;A19:S;A21:S | CHEMBL1753 | 3 | 2 | 9,939 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n 7.7669 0.3583 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5897 -0.4760 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3907 0.6139 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1838 -0.0661 1.4955 C ... |
CHEMBL1765294::en2_A8:R;A12:R | CHEMBL1765294 | 2 | 1 | 9,941 | [
"\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 2.8506 -1.7446 -0.6159 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4624 -1.0861 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3160 -0.4642 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8998 0.3617 2.3964 C ... |
CHEMBL1765294::en3_A8:S;A12:R | CHEMBL1765294 | 3 | 1 | 9,942 | [
"\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 1.8609 1.3444 -2.2895 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0010 0.3935 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2142 -0.0091 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3459 -0.8122 0.4218 C ... |
CHEMBL175633::en3_A21:S;A24:S | CHEMBL175633 | 3 | 6 | 9,943 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n 12.1287 2.1200 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6566 1.4233 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7663 0.9210 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6145 0.7601 0.1912 N ... |
CHEMBL175247::en1_A11:S;A13:S;A17:R;A27:S | CHEMBL175247 | 1 | 13 | 9,949 | [
"\n RDKit 3D\n\n 88 88 0 0 0 0 0 0 0 0999 V2000\n 7.6626 -3.9394 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2346 -3.0128 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3734 -1.5529 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0489 -1.8191 1.1558 C ... |
CHEMBL1753::en0_A3:R;A5:R;A9:R;A10:S;A12:R;A15:R;A17:R;A19:S;A21:S | CHEMBL1753 | 0 | 3 | 9,962 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n 6.4927 1.5597 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0848 -0.0495 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8817 -0.2407 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7055 0.5298 0.6953 C ... |
CHEMBL1743263::en2_A4:R;A11:S;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL1743263 | 2 | 6 | 9,965 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -4.0409 1.8194 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7865 1.8343 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3447 3.5206 2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0810 1.5574 0.9499 C ... |
CHEMBL1753::en4_A3:R;A5:R;A9:S;A10:S;A12:R;A15:R;A17:R;A19:S;A21:S | CHEMBL1753 | 4 | 5 | 9,971 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n 6.6543 1.6722 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0662 0.1264 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7544 0.2128 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7462 1.0918 0.7602 C ... |
CHEMBL1743323::en0_A2:S;A5:R;A7:R;A8:S;A15:S;A24:R;A28:S | CHEMBL1743323 | 0 | 1 | 9,976 | [
"\n RDKit 3D\n\n 65 70 0 0 0 0 0 0 0 0999 V2000\n 0.6665 -3.2924 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2544 -2.1755 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3832 -0.8840 0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6124 -0.9319 1.6309 C ... |
CHEMBL17669::en0_A5:S;A15:R | CHEMBL17669 | 0 | 3 | 9,977 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 8.5315 0.0277 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4362 -0.1617 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5520 0.7600 0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2962 0.6752 0.2400 C ... |
CHEMBL17669::en2_A5:S;A15:S | CHEMBL17669 | 2 | 3 | 9,980 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 7.9527 0.7738 0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9445 0.1836 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0376 1.0685 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8963 0.4646 -0.2419 C ... |
CHEMBL17669::en1_A5:R;A15:R | CHEMBL17669 | 1 | 4 | 9,983 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 5.9855 2.3207 -0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4672 1.3625 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8269 1.2413 1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1438 0.3094 1.8824 C ... |
CHEMBL1762621::en3_A4:R;A11:S;A12:S;A17:R;A28:R;A31:R;A33:R | CHEMBL1762621 | 3 | 1 | 9,987 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -5.9423 -1.9454 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2186 -1.3561 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0706 -1.6474 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5591 -2.7613 1.3095 O ... |
CHEMBL1741040::en4_A4:S;A8:S;A26:R;A36:R;A41:S | CHEMBL1741040 | 4 | 9 | 9,988 | [
"\n RDKit 3D\n\n 97 99 0 0 0 0 0 0 0 0999 V2000\n -6.3531 -5.7746 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7800 -4.5699 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2413 -4.2305 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5766 -2.9220 1.4436 C ... |
CHEMBL17669::en3_A5:R;A15:S | CHEMBL17669 | 3 | 4 | 9,997 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 6.4869 -2.5371 1.3830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2031 -1.6583 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0198 -0.4777 0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5648 0.6894 0.1556 C ... |
CHEMBL1753::en2_A3:R;A5:S;A9:R;A10:S;A12:R;A15:R;A17:R;A19:S;A21:S | CHEMBL1753 | 2 | 3 | 10,001 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n 4.4534 2.4561 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0935 1.3066 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5277 0.1338 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5266 -0.8686 -0.4710 C ... |
CHEMBL1771::en0_A4:S | CHEMBL1771 | 0 | 1 | 10,004 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -2.1487 3.6089 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2733 2.3217 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8270 1.6382 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8983 1.6449 -0.7604 O ... |
CHEMBL1767164::en1_A20:R | CHEMBL1767164 | 1 | 20 | 10,005 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n -6.2458 -2.8960 2.6624 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3291 -2.2237 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7157 -0.6333 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8661 -0.2865 3.5298 C ... |
CHEMBL1771::en1_A4:R | CHEMBL1771 | 1 | 1 | 10,025 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -2.5337 2.8102 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9762 1.3950 -0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3034 1.7134 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9152 2.7231 1.1506 O ... |
CHEMBL1762621::en4_A4:S;A11:R;A12:R;A17:R;A28:R;A31:S;A33:R | CHEMBL1762621 | 4 | 1 | 10,026 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -2.2290 4.0556 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6238 2.6685 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1584 1.7391 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3143 1.6821 1.0524 O ... |
CHEMBL1747::en4_A2:R;A4:S;A6:R;A7:R;A9:R;A11:R;A13:R;A16:S;A18:S;A20:R;A22:R;A25:R;A27:R;A30:R | CHEMBL1747 | 4 | 2 | 10,027 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 3.6972 2.9771 -2.3076 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5363 3.1051 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7928 2.0742 0.0527 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8680 1.1077 -0.3264 O ... |
CHEMBL1747::en0_A2:S;A4:R;A6:R;A7:S;A9:R;A11:S;A13:R;A16:R;A18:R;A20:S;A22:R;A25:R;A27:S;A30:S | CHEMBL1747 | 0 | 2 | 10,029 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 3.1887 2.4279 3.6504 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3804 2.1354 2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8528 2.0791 1.4137 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5881 0.6770 1.3685 O ... |
CHEMBL1770248::en2_A11:S;A14:S;A18:S;A20:S;A22:S | CHEMBL1770248 | 2 | 1 | 10,031 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 8.2627 -1.4745 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9099 -0.2999 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0229 0.5504 0.9012 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7870 0.1788 0.8553 C ... |
CHEMBL1770916::en1_A3:R;A5:R | CHEMBL1770916 | 1 | 8 | 10,032 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n -1.9630 4.9049 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2296 3.4060 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9263 2.6539 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2274 1.2992 0.7515 C ... |
CHEMBL1770916::en0_A3:S;A5:R | CHEMBL1770916 | 0 | 6 | 10,040 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n -3.4251 -3.3976 -3.1759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1246 -2.4040 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5928 -2.5031 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2930 -1.3823 0.2506 C ... |
CHEMBL1770916::en3_A3:R;A5:S | CHEMBL1770916 | 3 | 5 | 10,046 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n 2.6287 -4.0234 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6448 -3.0253 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8988 -1.4900 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4991 -1.0798 0.0590 C ... |
CHEMBL1770248::en1_A11:R;A14:R;A18:R;A20:S;A22:S | CHEMBL1770248 | 1 | 1 | 10,051 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 9.2592 -0.6954 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8956 -0.9002 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2285 0.2634 -0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9805 0.4071 -0.0642 C ... |
CHEMBL1762621::en2_A4:S;A11:S;A12:S;A17:R;A28:R;A31:R;A33:R | CHEMBL1762621 | 2 | 1 | 10,052 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n 3.5176 3.5855 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7074 2.3136 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7288 1.6553 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8534 1.7346 -1.2684 O ... |
CHEMBL1770248::en0_A11:S;A14:S;A18:R;A20:S;A22:S | CHEMBL1770248 | 0 | 2 | 10,053 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 7.5031 2.7073 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2119 1.8909 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2586 0.8443 0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2265 0.0314 0.4065 C ... |
CHEMBL1766::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL1766 | 4 | 1 | 10,055 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.2604 -2.5184 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7048 -1.4261 -1.2284 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6356 -0.5322 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7768 0.4336 -1.2627 C ... |
CHEMBL1762621::en0_A4:S;A11:R;A12:S;A17:R;A28:R;A31:R;A33:R | CHEMBL1762621 | 0 | 1 | 10,056 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -3.5875 3.4755 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7161 2.2867 0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9024 1.4140 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9734 1.2799 1.5301 O ... |
CHEMBL1747::en1_A2:R;A4:S;A6:S;A7:R;A9:R;A11:S;A13:R;A16:R;A18:R;A20:S;A22:R;A25:R;A27:R;A30:S | CHEMBL1747 | 1 | 3 | 10,057 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -5.2082 -1.9120 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6935 -0.9484 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3623 0.5330 0.6883 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9384 0.6131 1.1062 O ... |
CHEMBL1770916::en2_A3:S;A5:S | CHEMBL1770916 | 2 | 6 | 10,060 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n -2.1140 -3.4628 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0414 -2.1764 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8012 -1.7119 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9800 -0.2581 1.3830 C ... |
CHEMBL1766::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL1766 | 0 | 1 | 10,066 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.4973 1.3521 -2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9190 1.0480 -0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0000 1.9668 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9609 0.8777 1.0375 C ... |
CHEMBL1747::en3_A2:S;A4:S;A6:S;A7:R;A9:R;A11:S;A13:R;A16:S;A18:R;A20:S;A22:S;A25:S;A27:S;A30:R | CHEMBL1747 | 3 | 3 | 10,067 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -7.2324 -1.5960 1.6732 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7981 -1.5927 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7754 -0.3045 0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3830 -0.1254 -0.3458 O ... |
CHEMBL1766::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL1766 | 2 | 1 | 10,070 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.7608 -0.9524 -2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9456 0.1387 -1.8038 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4366 0.3175 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5898 0.1759 -0.9408 C ... |
CHEMBL1762621::en1_A4:R;A11:R;A12:S;A17:R;A28:R;A31:R;A33:R | CHEMBL1762621 | 1 | 1 | 10,071 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -4.9715 3.0909 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2614 1.6319 -0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3984 1.7556 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0906 2.6558 1.5880 O ... |
CHEMBL1773::en0_A14:R;A16:R;A18:R;A20:S | CHEMBL1773 | 0 | 2 | 10,072 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 5.6633 1.4305 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0184 -0.2607 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6853 -0.6570 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9247 -0.5838 -1.3872 C ... |
CHEMBL1766::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL1766 | 3 | 1 | 10,074 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -4.3129 -2.3160 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0097 -1.9511 0.1914 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6434 -2.1454 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6747 -0.9862 -0.1354 C ... |
CHEMBL1773::en1_A14:S;A16:R;A18:R;A20:S | CHEMBL1773 | 1 | 2 | 10,075 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 8.3470 1.3842 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0305 0.8948 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8977 -0.3601 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6011 -0.7317 0.9421 C ... |
CHEMBL1773::en2_A14:R;A16:S;A18:R;A20:S | CHEMBL1773 | 2 | 3 | 10,077 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 6.5586 -1.9335 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9973 -1.8291 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6509 -0.1399 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5863 0.2520 0.6422 C ... |
CHEMBL1697843::en1_A2:R;A3:S;A6:S;A8:S;A9:R;A12:S;A14:R;A15:S;A18:R;A20:S;A23:S;A25:R;A28:S;A29:S;A31:R;A33:R;A35:S;A44:R;A48:R;A51:S;A54:R | CHEMBL1697843 | 1 | 4 | 10,080 | [
"\n RDKit 3D\n\n122129 0 0 0 0 0 0 0 0999 V2000\n 13.7665 -2.2358 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4878 -2.4347 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7829 -1.1520 -0.7695 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.1621 0.1507 -0.0725 C ... |
CHEMBL1773::en4_A14:R;A16:R;A18:S;A20:S | CHEMBL1773 | 4 | 3 | 10,084 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 7.4331 0.5204 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7022 0.7764 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8610 -0.1353 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1284 0.2699 1.2126 C ... |
CHEMBL1773::en3_A14:S;A16:S;A18:R;A20:S | CHEMBL1773 | 3 | 2 | 10,087 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -5.1807 1.1954 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9079 0.0695 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0218 0.4300 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9504 -0.6867 -0.8680 C ... |
CHEMBL1779710::en0_A6:R;A16:R | CHEMBL1779710 | 0 | 4 | 10,089 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -5.4726 1.1137 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5890 -0.3938 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4032 -1.3142 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0663 -0.5469 2.9015 C ... |
CHEMBL1697843::en3_A2:R;A3:R;A6:S;A8:S;A9:S;A12:R;A14:R;A15:R;A18:S;A20:S;A23:S;A25:S;A28:R;A29:S;A31:R;A33:R;A35:S;A44:S;A48:S;A51:R;A54:R | CHEMBL1697843 | 3 | 5 | 10,093 | [
"\n RDKit 3D\n\n122129 0 0 0 0 0 0 0 0999 V2000\n 13.8430 -1.7630 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0310 -2.5771 -0.9713 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0560 -1.5137 -0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0\n 11.7738 -1.9964 0.9472 C ... |
CHEMBL1779046::en1_A3:S | CHEMBL1779046 | 1 | 6 | 10,098 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 0.0782 -2.3132 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1148 -1.5141 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7436 -0.2573 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1873 -0.4512 0.1828 C ... |
CHEMBL1779710::en2_A6:R;A16:S | CHEMBL1779710 | 2 | 3 | 10,104 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -5.5783 0.1264 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8214 1.0330 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1853 2.3151 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7693 1.8558 1.4832 C ... |
CHEMBL1765508::en3_A3:S;A23:S | CHEMBL1765508 | 3 | 7 | 10,107 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 3.2931 1.5045 -1.9406 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4325 0.4394 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3621 0.1223 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1005 0.5057 -0.7354 C ... |
CHEMBL1779710::en3_A6:S;A16:S | CHEMBL1779710 | 3 | 5 | 10,114 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -3.7333 2.7857 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3461 1.2501 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5034 1.6733 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7230 0.8006 -1.5216 C ... |
CHEMBL1783734::en1_A8:R;A10:S | CHEMBL1783734 | 1 | 2 | 10,119 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 5.6836 0.9296 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5157 2.0150 0.1446 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6807 2.7333 1.4551 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6539 3.1364 -0.9710 O ... |
CHEMBL1741::en1_A2:S;A6:R;A8:R;A10:R;A12:S;A16:S;A18:S;A21:S;A23:S;A25:R;A27:R;A30:S;A34:S;A36:S;A41:R;A45:R;A47:R;A49:R | CHEMBL1741 | 1 | 1 | 10,121 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n 4.9668 -0.9325 -3.8590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2909 -0.3237 -2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5383 -0.9669 -1.7095 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6935 -0.1146 -1.0656 O ... |
CHEMBL1779710::en1_A6:S;A16:R | CHEMBL1779710 | 1 | 7 | 10,122 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -2.5421 2.6696 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8150 1.6544 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9528 2.7917 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7835 1.1450 1.3154 C ... |
CHEMBL1697843::en2_A2:R;A3:S;A6:S;A8:R;A9:R;A12:R;A14:R;A15:R;A18:S;A20:S;A23:R;A25:S;A28:R;A29:R;A31:R;A33:R;A35:R;A44:R;A48:S;A51:R;A54:R | CHEMBL1697843 | 2 | 6 | 10,129 | [
"\n RDKit 3D\n\n122129 0 0 0 0 0 0 0 0999 V2000\n 14.3686 0.6070 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0740 0.6753 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3169 -0.1938 0.6214 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.2629 -1.3375 -0.4423 C ... |
CHEMBL1783734::en0_A8:S;A10:S | CHEMBL1783734 | 0 | 2 | 10,135 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 5.4688 0.3466 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8365 -0.4184 0.6267 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0110 0.8329 1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4660 -1.5293 0.8963 O ... |
CHEMBL1773903::en1_A4:S;A31:R;A33:R;A36:S;A42:S | CHEMBL1773903 | 1 | 4 | 10,137 | [
"\n RDKit 3D\n\n102104 0 0 0 0 0 0 0 0999 V2000\n -11.7072 4.7542 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6975 3.3434 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.4389 3.4297 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7189 2.5955 0.6519 O ... |
CHEMBL1766::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL1766 | 1 | 1 | 10,141 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.2683 -1.6041 2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7712 -1.9292 1.1833 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3162 -2.0626 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6746 -0.7689 1.3795 C ... |
CHEMBL1789941::en0_A3:R | CHEMBL1789941 | 0 | 3 | 10,142 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n -1.1670 -1.8745 -4.2351 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5342 -1.4116 -3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0876 -0.3695 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8080 -1.0493 -0.9120 C ... |
CHEMBL1783734::en3_A8:R;A10:R | CHEMBL1783734 | 3 | 3 | 10,145 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 4.7872 -1.7882 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9032 -0.9603 -0.4644 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3411 0.5767 -0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7300 -1.4768 0.5302 O ... |
CHEMBL1789941::en1_A3:S | CHEMBL1789941 | 1 | 2 | 10,148 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n -4.1875 -3.3277 1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0930 -3.0403 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7809 -2.2380 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7788 -1.2256 -0.1774 C ... |
CHEMBL1741::en0_A2:R;A6:S;A8:S;A10:R;A12:R;A16:S;A18:S;A21:S;A23:R;A25:R;A27:S;A30:S;A34:S;A36:S;A41:R;A45:R;A47:S;A49:R | CHEMBL1741 | 0 | 2 | 10,150 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n 1.4386 4.5697 5.0328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5720 4.0067 4.0909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0082 3.7948 2.7364 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2217 2.6390 2.9385 O ... |
CHEMBL1783734::en2_A8:S;A10:R | CHEMBL1783734 | 2 | 4 | 10,152 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 6.4975 0.1586 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4412 -0.3037 -1.4444 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7703 -1.3910 -2.0091 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6685 1.0038 -2.3276 O ... |
CHEMBL1788403::en0_A6:R;A10:R;A11:S | CHEMBL1788403 | 0 | 2 | 10,156 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 6.6723 1.0314 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2226 0.0870 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4339 -0.9291 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1858 -0.8450 -0.4879 C ... |
CHEMBL1788403::en1_A6:S;A10:R;A11:S | CHEMBL1788403 | 1 | 2 | 10,158 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 6.6213 0.6356 -2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0415 0.8670 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5785 0.2040 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1865 0.2875 0.3584 C ... |
CHEMBL1779046::en0_A3:R | CHEMBL1779046 | 0 | 6 | 10,160 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -0.2928 -1.0143 2.2914 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2985 -0.4017 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7443 0.2735 0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1212 -0.3431 0.9614 C ... |
CHEMBL1788403::en2_A6:R;A10:S;A11:S | CHEMBL1788403 | 2 | 2 | 10,166 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 6.6989 0.3330 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7644 -0.5700 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5158 -0.5512 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5412 0.2746 -0.6576 C ... |
CHEMBL1741::en4_A2:S;A6:S;A8:R;A10:S;A12:S;A16:S;A18:S;A21:S;A23:S;A25:S;A27:S;A30:S;A34:S;A36:S;A41:R;A45:R;A47:R;A49:R | CHEMBL1741 | 4 | 1 | 10,168 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -6.2287 -0.4027 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8503 -0.7731 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8546 -1.6986 -0.2423 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5037 -1.5496 -0.9020 O ... |
CHEMBL17962::en0_A1:R | CHEMBL17962 | 0 | 1 | 10,169 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -2.8035 -0.0045 -1.2702 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4413 0.1106 -0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3287 -0.7827 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0701 -0.3367 -0.2287 C ... |
CHEMBL1767164::en0_A20:S | CHEMBL1767164 | 0 | 20 | 10,170 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n -3.7424 0.0970 -1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8242 -0.0638 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9400 0.2203 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6375 0.2407 -3.1289 C ... |
CHEMBL1788403::en3_A6:S;A10:S;A11:S | CHEMBL1788403 | 3 | 3 | 10,190 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 5.6571 0.9631 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1768 1.9429 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8544 2.4065 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0779 1.1463 -1.0648 C ... |
CHEMBL1779325::en2_A4:S;A5:S;A8:R;A11:R;A13:R;A15:R;A20:R;A25:R | CHEMBL1779325 | 2 | 7 | 10,193 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n -2.5203 -2.5135 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7203 -1.6657 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4111 -1.5796 1.2463 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2171 -0.3845 -0.4219 N ... |
CHEMBL17962::en1_A1:S | CHEMBL17962 | 1 | 2 | 10,200 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -2.3861 -1.5904 0.9415 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2605 -0.7831 0.9089 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1657 -1.0870 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0891 -0.2075 -0.2380 C ... |
CHEMBL178::en2_A21:R;A27:R;A29:S;A31:S;A33:S;A35:S | CHEMBL178 | 2 | 2 | 10,202 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 5.4050 4.4156 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7070 3.0803 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3119 2.1765 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7320 2.0903 -0.0563 C ... |
CHEMBL1747::en2_A2:S;A4:S;A6:R;A7:S;A9:R;A11:R;A13:S;A16:S;A18:S;A20:R;A22:S;A25:S;A27:R;A30:S | CHEMBL1747 | 2 | 3 | 10,204 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 4.2908 0.8007 1.4254 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8973 1.2442 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8008 1.6799 -0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8724 0.6751 -0.6792 O ... |
CHEMBL176::en1_A2:S;A4:S;A6:R;A7:R;A9:S;A11:R;A13:S;A16:S;A18:S;A20:S;A22:R;A25:R;A27:S;A29:S;A31:R | CHEMBL176 | 1 | 4 | 10,207 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -2.8728 3.2086 1.2602 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8933 2.3962 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4064 1.1708 0.0568 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0230 0.5838 -1.2284 O ... |
CHEMBL178::en0_A21:R;A27:S;A29:S;A31:S;A33:S;A35:S | CHEMBL178 | 0 | 2 | 10,211 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 4.6185 -4.7783 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8820 -3.9025 -1.2579 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1963 -2.9828 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4722 -3.1906 0.5353 C ... |
CHEMBL1788403::en4_A6:R;A10:R;A11:R | CHEMBL1788403 | 4 | 2 | 10,213 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 6.7980 -0.6995 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3139 -0.6454 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4634 0.7556 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2218 0.2399 1.3107 C ... |
CHEMBL1779325::en0_A4:S;A5:R;A8:R;A11:R;A13:R;A15:R;A20:R;A25:R | CHEMBL1779325 | 0 | 7 | 10,215 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n 0.4788 3.2351 2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6071 3.3482 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5475 4.3640 0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6249 2.8520 2.1128 N ... |
CHEMBL176::en0_A2:R;A4:S;A6:R;A7:S;A9:S;A11:R;A13:R;A16:R;A18:S;A20:R;A22:R;A25:S;A27:R;A29:S;A31:R | CHEMBL176 | 0 | 3 | 10,222 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -4.4135 2.5445 1.3602 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8321 2.6491 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7429 1.6411 -0.8050 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4158 0.9176 -0.7014 O ... |
CHEMBL1741::en3_A2:S;A6:R;A8:S;A10:S;A12:R;A16:R;A18:R;A21:R;A23:R;A25:R;A27:R;A30:R;A34:R;A36:R;A41:R;A45:S;A47:R;A49:R | CHEMBL1741 | 3 | 1 | 10,225 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -6.1485 -0.0864 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8003 -0.8690 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4024 -1.3447 -1.3835 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2825 -0.5216 -1.8865 O ... |
CHEMBL178::en1_A21:S;A27:S;A29:S;A31:S;A33:S;A35:S | CHEMBL178 | 1 | 2 | 10,226 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -5.0326 3.0296 -4.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2938 2.2532 -2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9936 2.0356 -1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2985 1.9297 -1.8837 C ... |
CHEMBL176::en4_A2:S;A4:S;A6:R;A7:R;A9:S;A11:S;A13:S;A16:R;A18:R;A20:R;A22:R;A25:R;A27:S;A29:S;A31:R | CHEMBL176 | 4 | 4 | 10,228 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n 1.0937 -2.4055 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4558 -2.3707 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9250 -0.7056 -0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0649 0.1000 -1.3583 O ... |
CHEMBL1794685::en0_A7:R;A9:R;A16:R;A18:S | CHEMBL1794685 | 0 | 1 | 10,232 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 4.6908 -2.0059 -0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0448 -2.0535 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5635 -2.0432 -2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8151 -1.3319 -1.1694 C ... |
CHEMBL178::en4_A21:R;A27:S;A29:R;A31:S;A33:S;A35:S | CHEMBL178 | 4 | 1 | 10,233 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 4.4128 -5.6684 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0142 -4.5516 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8820 -3.2947 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3551 -3.4650 0.1419 C ... |
CHEMBL180101::en1_A10:S;A17:S | CHEMBL180101 | 1 | 2 | 10,234 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 4.6645 -0.4970 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6881 0.3427 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5194 0.3763 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5562 0.6624 -0.1903 C ... |
CHEMBL178::en3_A21:S;A27:R;A29:S;A31:S;A33:S;A35:S | CHEMBL178 | 3 | 1 | 10,236 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 3.8007 5.0258 -2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0891 3.6702 -1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3285 2.9313 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4878 2.8641 -3.7817 C ... |
CHEMBL1794685::en1_A7:S;A9:R;A16:R;A18:S | CHEMBL1794685 | 1 | 1 | 10,237 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -5.6061 0.9369 -1.0096 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6779 0.2694 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8293 0.7697 -3.0767 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4124 -0.2860 -1.3830 C ... |
CHEMBL1773903::en0_A4:R;A31:R;A33:S;A36:S;A42:R | CHEMBL1773903 | 0 | 5 | 10,238 | [
"\n RDKit 3D\n\n102104 0 0 0 0 0 0 0 0999 V2000\n 9.3373 5.4579 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6368 3.9963 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6561 3.9068 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6282 3.4424 0.1203 O ... |
CHEMBL1794685::en2_A7:R;A9:S;A16:R;A18:S | CHEMBL1794685 | 2 | 1 | 10,243 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 5.6183 1.8420 0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0919 0.6403 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6958 0.0908 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7851 0.6668 -0.1844 C ... |
CHEMBL1794685::en3_A7:S;A9:S;A16:R;A18:S | CHEMBL1794685 | 3 | 1 | 10,244 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -3.7961 -1.6430 3.2519 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3740 -1.7576 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7987 -2.2855 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3178 -0.5365 1.6873 C ... |
CHEMBL1773903::en2_A4:R;A31:R;A33:R;A36:S;A42:R | CHEMBL1773903 | 2 | 5 | 10,245 | [
"\n RDKit 3D\n\n102104 0 0 0 0 0 0 0 0999 V2000\n 8.6537 -3.7554 -3.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9778 -2.6478 -3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9259 -1.6808 -3.4535 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2045 -2.2579 -2.2226 O ... |
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